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Dept. of Chemistry Dissertations and Master's Theses

Explore our collection of dissertations and master's theses from the Department of Chemistry below.

Theses/Dissertations/Reports from 2023 2023

DETECTION AND MUTATIONAL ANALYSIS OF A HUMAN PROTEIN ASSOCIATED WITH CANCER AND CARDIOVASCULAR DISEASES , Priyanka Dipak Kadav

EXPLORING TURN-ON PROBES FOR GLUTs TARGETING AND ADVANCING SAFETY EDUCATION IN THE CHEMICAL SCIENCES: A TWO-PART DISSERTATION , Monica Mame Soma Nyansa

MULTILEVEL COMPUTATIONAL INVESTIGATION INTO THE CATALYTIC MECHANISMS OF MATRIX METALLOPROTEINASE-1 AND FAT MASS AND OBESITY-ASSOCIATED ENZYME , Ann Varghese

MULTISCALE MOLECULAR MODELING STUDIES OF THE DYNAMICS AND CATALYTIC MECHANISMS OF IRON(II)- AND ZINC(II)-DEPENDENT METALLOENZYMES , Sodiq O. Waheed

ORIGINS OF OPTICAL PROPERTIES IN NATURAL ORGANIC MATTER AND FLUORESCENT ANIMALS , Nastaran Khademimoshgenani

Small Molecules Targeting Fructose Transport , Nazar Gora

UHPLC/FT-MS NON-TARGETED SCREENING APPROACH FOR BIOMASS BURNING ORGANIC AEROSOL AND LIQUID SMOKE AS BIOMASS BURNING ORGANIC AEROSOL SURROGATE , D.M.R. Thusitha Dinusha Kumarihami Divisekara

Theses/Dissertations/Reports from 2022 2022

INTERFACIAL OXIDATION REACTIONS AND FILM NUCLEATION ON IRON SURFACES IN COMPLEX ENVIRONMENTS USING SPECTROSCOPY AT THE LIQUID/SOLID AND GAS/SOLID INTERFACE , Adambarage Chathura de Alwis

ISOLATION AND CHROMATOGRAPHIC SEPARATION OF CYTOTOXIC PLANT COMPOUNDS , Michael C. Hromada

ISOLATION, PURIFICATION, AND CHARACTERIZATION OF A NEW MANNOSE-BINDING PLANT LECTIN THAT RECOGNIZES FUNGAL ANTIGENS , Jessica C. Krycia

MULTILEVEL COMPUTATIONAL INVESTIGATION INTO THE DYNAMICS AND REACTION MECHANISMS OF NON-HEME IRON AND 2-OXOGLUTARATE DEPENDENT ENZYMES , Shobhit Sanjeev Chaturvedi

NON-CHROMATOGRAPHIC OLIGONUCLEOTIDE PURIFICATION AND AUTOMATED POLYETHYLENEGLYCOL SYNTHESIS , Dhananjani N. A. M. Eriyagama

STRUCTURAL AND FUNCTIONAL ANALYSIS OF A NEW CYTOLYSIN , Jared L. Edwards

SYNTHESIS AND DEVELOPMENT OF FLUORESCENT CARBON DOTS FOR SENSING AND BIOIMAGING APPLICATIONS , Parya Siahcheshm

Theses/Dissertations/Reports from 2021 2021

BASE-LABILE PROTECTING GROUPS FOR STEPWISE PEG SYNTHESIS , Logan D. Mikesell

COBALT, MOLYBDENUM, AND NICKEL COMPLEXES, NATURAL ZEOLITES, EPOXIDATION, AND FREE RADICAL REACTIONS , Nicholas K. Newberry

DESIGN AND DEVELOPMENT OF NEAR-INFRARED FLUORESCENT PROBES FOR SENSING pH, HYPOXIA AND PEROXYNITRITE , Shulin Wan

DETERMINATION OF MOLECULAR MARKERS OF VACCINIUM BERRY STANDARD REFERENCE MATERIALS THROUGH DIFFERENTIAL ANALYSIS WITH ULTRAHIGH RESOLUTION LC/MS , Abby Mikolitis

EXPLORING GLUT5 TARGETING FOR CANCER DIAGNOSIS AND THERAPY , Avik Ghosh

High-resolution molecular characterization of complex environmental mixtures: Aquatic dissolved organic matter and wildfire-influenced aerosol , Amna Ijaz

INVESTIGATING REDOX CHEMISTRY OF GRAPHITE, IRON OXIDE & IRON SURFACES , Mikhail Trought

Theses/Dissertations/Reports from 2020 2020

EXPLORING SUBSTRATE SPECIFICITY OF FRUCTOSE TRANSPORTERS EN ROUTE TO GLUT SPECIFIC PROBES FOR BIOCHEMICAL AND BIOMEDICAL APPLICATIONS , Vagarshak Vigenovich Begoyan

Macromolecular strategies for discovering disease-related proteins and new therapeutic agents , Christina Welch

RATIOMETRIC NEAR-INFRARED FLUORESCENT PROBES FOR THE SENSITIVE DETECTION OF INTRACELLULAR pH AND BIO-THIOLS IN LIVE CELLS , Shuai Xia

Theses/Dissertations/Reports from 2019 2019

Characterizing the physicochemical properties of TDP-43 protein and Acetylated Amyloid β peptides to discern its role in neurodegenerative diseases , Rashmi Adhikari

EXTREME MOLECULAR DIVERSITY IN BIOMASS BURNING ATMOSPHERIC ORGANIC AEROSOL OBSERVED THROUGH ULTRAHIGH RESOLUTION MASS SPECTROMETRY , Matthew Brege

METHOD CONSIDERATIONS FOR COMPOUND IDENTIFICATION IN COMPLEX MIXTURES USING ELECTROSPRAY IONIZATION ULTRAHIGH RESOLUTION MASS SPECTROMETRY , Tyler Leverton

MOLECULAR CHARACTERIZATION OF FREE TROPOSPHERIC ORGANIC AEROSOL AND THE DEVELOPMENT OF COMPUTATIONAL TOOLS FOR MOLECULAR FORMULA ASSIGNMENT , Simeon Schum

NEAR-INFRARED FLUORESCENT PROBES FOR SENSITIVE DETERMINATION OF LYSOSOMAL & MITOCHONDRIAL pH IN LIVE CELLS , Wafa Mazi

SMALL MOLECULE-BASED FLUORESCENT MOLECULAR PROBES FOR FACILITATING BIOMEDICAL RESEARCH: RATIONAL DESIGN AND BIOIMAGING APPLICATIONS , Xin Yan

Synthesis of Oligodeoxynucleotides Containing Sensitive Electrophiles , Shahien Shahsavari

TOWARDS THE DISCOVERY OF OLIGONUCLEOTIDE CROSS-LINKING AGENTS , Bhaskar Halami

Theses/Dissertations/Reports from 2018 2018

DEVELOPING NOVEL MOLECULAR IMAGING AGENTS FOR SHEDDING LIGHT ON OXIDATIVE STRESS , Shanshan Hou

DEVELOPMENT OF NEAR-INFRARED FLUORESCENT PROBES FOR MONITORING LYSOSOMAL pH CHANGES , Jianheng Bi

DIRECT MEASUREMENT OF RUPTURE FORCE OF SINGLE TRIAZOLE MOLECULE BY ATOMIC FORCE MICROSCOPE AND SOLID PHASE SYNTHESIS OF MONODISPERSE POLYETHYLENE GLYCOLS , Ashok Khanal

NOVEL FLUORESCENT PROBES FOR VISUALIZATION OF pH CHANGES AND Zn (Ⅱ) IONS IN LIVE CELLS , Mingxi Fang

PHYSICOCHEMICAL, SPECTROSCOPIC PROPERTIES, AND DIFFUSION MECHANISMS OF SMALL HYDROCARBON MOLECULES IN MOF-74-MG/ZN: A QUANTUM CHEMICAL INVESTIGATION , Gemechis Degaga

Theses/Dissertations/Reports from 2017 2017

DEVELOPMENT OF A SYSTEM TO STUDY THE EFFECTS OF HISTONE MUTATIONS AND POST-TRANSLATIONAL MODIFICATIONS ON NUCLEOSOME STRUCTURE VIA ATOMIC FORCE MICROSCOPY , Chelsea Nikula

Fluorescent Probe Development for Fructose Specific Transporters in Cancer , Joseph Fedie

GLYCOBIOLOGICAL STUDIES THAT CAN HELP THYROID CANCER DETECTION AND THERAPY , Ni Fan

Heterologous Expression and Purification of Full-Length Human Polybromo-1 Protein , Sarah Hopson

NOVEL BIOCOMPOSITES AND NANOFIBERS BASED ON MODIFIED BIOMASS MATERIALS TO FACILITATE GREENER APPLICATIONS , Soha Albukhari

Theses/Dissertations/Reports from 2016 2016

Effect of disulfide bond scrambling on protein stability, aggregation, and cytotoxicity , Colina Dutta

FORMATION AND DEACTIVATION OF TRIMETHYLALUMINUM IN AIR CONDITIONER SIMULATOR AND MCM-41 SUPPORTED SILVER NANOPARTICLES FOR OXIDATION OF OLEFINS , Zhichao Chen

NEAR-INFRARED WATER-SOLUBLE FLUORESCENT PROBES FOR THE DETECTION OF LYSOSOMAL pH AND Zn (II) IONS , Cong Li

Novel Carbohydrate-Dependent Biological Properties of Human Health Related Lectins and Glycoconjugates , Melanie Talaga

SENSING AND MAPPING OF SURFACE HYDROPHOBICITY OF PROTEINS BY FLUORESCENT PROBES , Nethaniah Dorh

THE EFFECT OF POSTTRANSLATIONAL MODIFICATIONS ON PROTEIN AGGREGATION, MORPHOLOGY, AND TOXICITY , Mu Yang

Reports/Theses/Dissertations from 2015 2015

BIOLOGICAL MATERIALS: PART A. TEMPERATURE-RESPONSIVE POLYMERS AND DRUG DELIVERY AND PART B. POLYMER MODIFICATION OF FISH SCALE AND THEIR NANO-MECHANICAL PROPERTIES , Xu Xiang

DESIGN AND DEVELOPMENT OF BODIPY-BASED FLUORESCENT PROBES FOR SENSING AND IMAGING OF CYANIDE, Zn (II) IONS, LYSOSOMAL pH AND CANCER CELLS , Jingtuo Zhang

Extracellular expression of alkaline phytase in Pichia pastoris and Development of Nuclear Magnetic Resonance spectroscopy methods for structural investigation of inositol polyphosphates , Sasha Teymorian

ON THE PROTECTIVE PROPERTIES OF GLYCINE BASED OSMOLYTES IN A THIOL REDUCING ENVIRONMENT , John Michael Hausman

SYNTHETIC OLIGODEOXYNUCLEOTIDE PURIFICATION VIA CATCHING BY POLYMERIZATION , Suntara Fueangfung

Reports/Theses/Dissertations from 2014 2014

DESIGN, SYNTHESIS AND APPLICATIONS OF FLUORESCENT AND ELECTROCHEMICAL PROBES , Giri K. Vegesna

EVOLUTION OF SELECTED ISOPRENE OXIDATION PRODUCTS IN DARK AQUEOUS AMMONIUM SULFATE , D.M. Ashraf Ul Habib

MOLECULAR CHARACTERIZATION OF ATMOSPHERIC ORGANIC MATTER IN BIOGENIC SECONDARY ORGANIC AEROSOL, AMBIENT AEROSOL AND CLOUDS , Yunzhu Zhao

NON-CHROMATOGRAPHIC PURIFICATION OF SYNTHETIC BIO-OLIGOMERS , Durga Prasad Pokharel

PURIFICATION AND CARBOHYDRATE BINDING PROPERTIES OF TWO NEW PLANT PROTEINS , Robert K. Brown

Reports/Theses/Dissertations from 2013 2013

ACETYL RADICAL IN TOBACCO SMOKE: DETECTION, QUANTIFICATION AND SIMULATION , Na Hu

CHARACTERIZATION OF TWO NOVEL MONOCOT MANNOSE BINDING LECTINS PURIFIED BY ‘CAPTURE AND RELEASE’ METHOD , Ashli L. Fueri

Development and characterization of fluorescent pH sensors based on porous silica and hydrogel support matrices , Qili Hu

Enhancement of heterologous expression of alkaline phytase in Pichia pastors , Mimi Yang

Modern Computational Chemistry Methods for Prediction of Ground- and Excited-State Properties in Open-Shell Systems , Nina Tyminska

Oligodeoxynucleotide synthesis using protecting groups and a linker cleavable under non-nucleophilic conditions , Xi Lin

STUDIES OF FUNCTIONALIZED NANOPARTICLES FOR SMART SELF-ASSEMBLY AND AS CONTROLLED DRUG DELIVERY , Xiaochu Ding

THERMORESPONSIVE PROPERTIES OF GOLD HYBRID NANOPARTICLES OF POLY(DI(ETHYLENE GLYCOL) METHYL ETHER METHACRYLATE) (PDEGMA) AND ITS BLOCK COPOLYMERS WITH DIFFERENT ANCHORING REGIMES , Martha Juliana Barajas Meneses

TUNING FLUORESCENT PROBES FOR BIOMEDICAL APPLICATIONS , Nazmiye Bihter Yapici

Reports/Theses/Dissertations from 2012 2012

Biological materials : Part A. tuning LCST of raft copolymers and gold/copolymer hybrid nanoparticles and Part B. biobased nanomaterials , Ning Chen

Characterization of water-soluble organic compounds in ambient aerosol using ultrahigh-resolution elctrospray ionization fourier transform ion cyclotron resonance mass spectrometry. , Parichehr Saranjampour

COORDINATION CHEMISTRY OF BIS(BENZYL)PHOSPHINATE , John S. Maass

DESIGN AND SYNTHESIS OF NOVEL SYNTHETIC ANTIOXIDANTS FOR THE TREATMENT OF OXIDATIVE STRESS RELATED DISEASES , Srinivas Rao Mandalapu

Indole based antioxidants for the treatment of ischemia reperfusion injury , Andrew Chapp

Performance evaluation and characterization of symmetric capacitors with carbon black, and asymmetric capacitors using a carbon foam supported nickel electrode , JinJin Wang

Soft Lewis acid catalyzed cycloisomerization of oxo-alkynes and enynes , Zezhou Wang

Reports/Theses/Dissertations from 2011 2011

Multimetallic complexes based on phosphine- and phosphine oxide- appended p -hydroquinones , Louis R. Pignotti

Performance evaluation of a novel asymmetric capacitor using a light-weight, carbon foam supported nickel electrode , Padmanaban Sasthan Kuttipillai

Structural characterization of water-soluble atmospheric organic matter by ultrahigh-resolution mass spectrometry , Jeffrey P. LeClair

Syntheses and structures of molybdenum and tungsten complexes capable of epoxidaton and copper coordination polymers and dendrimers , Linsheng Feng

Synthesis of chiral ferrosalen ligands and their applications in asymmetric catalysis , Xiang Zhang

Reports/Theses/Dissertations from 2010 2010

Syntheses and characterization of monomeric Mo(VI) complexes with bidentate phosphine oxide ligands and dimeric and tetrameric Mo(V) clusters with benzoic acid and phosphinic acid derivatives, containing MoO 2 , Mo 2 O 2 ( μ -O) 2 and Mo 4 O 4 ( μ 3 -O) 4 , Soumyashree Sreehari

Reports/Theses/Dissertations from 2009 2009

Molecular interaction between perthiolated [beta]-cyclodextrin (CD) and the guests molecules adamantaneacetic acid (AD) and ferroceneacetic acid (FC); and the effect of the interaction on the electron transition of CD anchored particles , Ming Ning

Reports/Theses/Dissertations from 2005 2005

Sulfoxides as an intramolecular sulfenylating agent for indoles and diverse applications of the sulfide-sulfoxide redox cycle in organic chemistry , Parag V. Jog

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Digital Commons @ USF > College of Arts and Sciences > Chemistry > Theses and Dissertations

Chemistry Theses and Dissertations

Theses/dissertations from 2023 2023.

aPKCs role in Neuroblastoma cell signaling cascades and Implications of aPKCs inhibitors as potential therapeutics , Sloan Breedy

Protein Folding Kinetics Analysis Using Fluorescence Spectroscopy , Dhanya Dhananjayan

Affordances and Limitations of Molecular Representations in General and Organic Chemistry , Ayesha Farheen

Institutional and Individual Approaches to Change in Undergraduate STEM Education: Two Framework Analyses , Stephanie B. Feola

Applications in Opioid Analysis with FAIMS Through Control of Vapor Phase Solvent Modifiers , Nathan Grimes

Synthesis, Characterization, and Separation of Loaded Liposomes for Drug Delivery , Sandra Khalife

Supramolecular Architectures Generated by Self-assembly of Guanosine and Isoguanosine Derivatives , Mengjia Liu

Syntheses, Photophysics, & Application of Porphyrinic Metal-Organic Frameworks , Zachary L. Magnuson

Chemical Analysis of Metabolites from Mangrove Endophytic Fungus , Sefat E Munjerin

Synthesis of Small Molecule Modulators of Non-Traditional Drug Targets , Jamie Nunziata

Synthetic Studies of Potential New Ketogenic Molecules , Mohammad Nazmus Sakib

Coupling Chemical and Genomic Data of Marine Sediment-Associated Bacteria for Metabolite Profiling , Stephanie P. Suarez

Enhanced Methods in Forensic Mass Spectrometry for Targeted and Untargeted Drug Analysis , Dina M. Swanson

Investigation of Challenging Transformations in Gold Catalysis , Qi Tang

Diazirines and Oxaziridines as Nitrogen Transfer Reagents in Drug Discovery , Khalilia C. Tillett

Developing New Strategy toward Ruthenium and Gold Redox Catalysis , Chenhuan Wang

Gold-Catalyzed Diyne-ene Cyclization: Synthesis of Hetero Polyaromatic Hydrocarbons and 1,2-Dihydropyridines , Jingwen Wei

Development of Antiviral Peptidomimetics , Songyi Xue

Theses/Dissertations from 2022 2022

Investigating a Potential STING Modulator , Jaret J. Crews

Exploring the Structure and Activity of Metallo-Tetracyclines , Shahedul Islam

Metabolomic Analysis, Identification and Antimicrobial Assay of Two Mangrove Endophytes , Stephen Thompson

Bioactivity of Suberitenones A and B , Jared G. Waters

Developing Efficient Transition Metal Catalyzed C-C & C-X Bond Construction , Chiyu Wei

Measurement in Chemistry, Mathematics, and Physics Education: Student Explanations of Organic Chemistry Reaction Mechanisms and Instructional Practices in Introductory Courses , Brandon J. Yik

Study on New Reactivity of Vinyl Gold and Its Sequential Transformations , Teng Yuan

Study on New Strategy toward Gold(I/III) Redox Catalysis , Shuyao Zhang

Theses/Dissertations from 2021 2021

Design, Synthesis and Testing of Bioactive Peptidomimetics , Sami Abdulkadir

Synthesis of Small Molecules for the Treatment of Infectious Diseases , Elena Bray

Social Constructivism in Chemistry Peer Leaders and Organic Chemistry Students , Aaron M. Clark

Synthesizing Laccol Based Polymers/Copolymers and Polyurethanes; Characterization and Their Applications , Imalka Marasinghe Arachchilage

The Photophysical Studies of Transition Metal Polyimines Encapsulated in Metal Organic Frameworks (MOF’s) , Jacob M. Mayers

Light Harvesting in Photoactive Guest-Based Metal-Organic Frameworks , Christopher R. McKeithan

Using Quantitative Methods to Investigate Student Attitudes Toward Chemistry: Women of Color Deserve the Spotlight , Guizella A. Rocabado Delgadillo

Simulations of H2 Sorption in Metal-Organic Frameworks , Shanelle Suepaul

Parallel Computation of Feynman Path Integrals and Many-Body Polarization with Application to Metal-Organic Materials , Brant H. Tudor

The Development of Bioactive Peptidomimetics Based on γ-AApeptides , Minghui Wang

Investigation of Immobilized Enzymes in Confined Environment of Mesoporous Host Matrices , Xiaoliang Wang

Novel Synthetic Ketogenic Compounds , Michael Scott Williams

Theses/Dissertations from 2020 2020

Biosynthetic Gene Clusters, Microbiomes, and Secondary Metabolites in Cold Water Marine Organisms , Nicole Elizabeth Avalon

Differential Mobility Spectrometry-Mass spectrometry (DMS-MS) for Forensic and Nuclear-Forensic applications , Ifeoluwa Ayodeji

Conversion from Metal Oxide to MOF Thin Films as a Platform of Chemical Sensing , Meng Chen

Asking Why : Analyzing Students' Explanations of Organic Chemistry Reaction Mechanisms using Lexical Analysis and Predictive Logistic Regression Models , Amber J. Dood

Development of Next-Generation, Fast, Accurate, Transferable, and Polarizable Force-fields for Heterogenous Material Simulations , Adam E. Hogan

Breakthroughs in Obtaining QM/MM Free Energies , Phillip S. Hudson

New Synthetic Methodology Using Base-Assisted Diazonium Salts Activation and Gold Redox Catalysis , Abiola Azeez Jimoh

Development and Application of Computational Models for Biochemical Systems , Fiona L. Kearns

Analyzing the Retention of Knowledge Among General Chemistry Students , James T. Kingsepp

A Chemical Investigation of Three Antarctic Tunicates of the Genus Synoicum , Sofia Kokkaliari

Construction of Giant 2D and 3D Metallo-Supramolecules Based on Pyrylium Salts Chemistry , Yiming Li

Assessing Many-Body van der Waals Contributions in Model Sorption Environments , Matthew K. Mostrom

Advancing Equity Amongst General Chemistry Students with Variable Preparations in Mathematics , Vanessa R. Ralph

Sustainable Non-Noble Metal based Catalysts for High Performance Oxygen Electrocatalysis , Swetha Ramani

The Role of aPKCs and aPKC Inhibitors in Cell Proliferation and Invasion in Breast and Ovarian Cancer , Tracess B. Smalley

Development of Ultrasonic-based Ambient Desorption Ionization Mass Spectrometry , Linxia Song

Covalent Organic Frameworks as an Organic Scaffold for Heterogeneous Catalysis including C-H Activation , Harsh Vardhan

Optimization of a Digital Ion Trap to Perform Isotope Ratio Analysis of Xenon for Planetary Studies , Timothy Vazquez

Multifunctional Metal-Organic Frameworks (MOFs) For Applications in Sustainability , Gaurav Verma

Design, Synthesis of Axial Chiral Triazole , Jing Wang

The Development of AApeptides , Lulu Wei

Chemical Investigation of Floridian Mangrove Endophytes and Antarctic Marine Organisms , Bingjie Yang

Theses/Dissertations from 2019 2019

An Insight into the Biological Functions, the Molecular Mechanism and the Nature of Interactions of a Set of Biologically Important Proteins. , Adam A. Aboalroub

Functional Porous Materials: Applications for Environmental Sustainability , Briana Amaris Aguila

Biomimetic Light Harvesting in Metalloporphyrins Encapsulated/Incorporated within Metal Organic Frameworks (MOFs). , Abdulaziz A. Alanazi

Design and Synthesis of Novel Agents for the Treatment of Tropical Diseases , Linda Corrinne Barbeto

Effect of Atypical protein kinase C inhibitor (DNDA) on Cell Proliferation and Migration of Lung Cancer Cells , Raja Reddy Bommareddy

The Activity and Structure of Cu2+ -Biomolecules in Disease and Disease Treatment , Darrell Cole Cerrato

Simulation and Software Development to Understand Interactions of Guest Molecules inPorous Materials , Douglas M. Franz

Construction of G-quadruplexes via Self-assembly: Enhanced Stability and Unique Properties , Ying He

The Role of Atypical Protein Kinase C in Colorectal Cancer Cells Carcinogenesis , S M Anisul Islam

Chemical Tools and Treatments for Neurological Disorders and Infectious Diseases , Andrea Lemus

Antarctic Deep Sea Coral and Tropical Fungal Endophyte: Novel Chemistry for Drug Discovery , Anne-Claire D. Limon

Constituent Partitioning Consensus Docking Models and Application in Drug Discovery , Rainer Metcalf

An Investigation into the Heterogeneity of Insect Arylalkylamine N -Acyltransferases , Brian G. O'Flynn

Evaluating the Evidence Base for Evidence-Based Instructional Practices in Chemistry through Meta-Analysis , Md Tawabur Rahman

Role of Oncogenic Protein Kinase C-iota in Melanoma Progression; A Study Based on Atypical Protein Kinase-C Inhibitors , Wishrawana Sarathi Bandara Ratnayake

Formulation to Application: Thermomechanical Characterization of Flexible Polyimides and The Improvement of Their Properties Via Chain Interaction , Alejandro Rivera Nicholls

The Chemical Ecology and Drug Discovery Potential of the Antarctic Red Alga Plocamium cartilagineum and the Antarctic Sponge Dendrilla membranosa , Andrew Jason Shilling

Synthesis, Discovery and Delivery of Therapeutic Natural Products and Analogs , Zachary P. Shultz

Development of α-AA peptides as Peptidomimetics for Antimicrobial Therapeutics and The Discovery of Nanostructures , Sylvia E. Singh

Self-Assembly of 2D and 3D Metallo-Supramolecules with Increasing Complexity , Bo Song

The Potential of Marine Microbes, Flora and Fauna in Drug Discovery , Santana Alexa Lavonia Thomas

Design, Synthesis, and Self-Assembly of Supramolecular Fractals Based on Terpyridine with Different Transition Metal Ions , Lei Wang

Theses/Dissertations from 2018 2018

Fatty Acid Amides and Their Biosynthetic Enzymes Found in Insect Model Systems , Ryan L. Anderson

Interrogation of Protein Function with Peptidomimetics , Olapeju Bolarinwa

Characterization of Nylon-12 in a Novel Additive Manufacturing Technology, and the Rheological and Spectroscopic Analysis of PEG-Starch Matrix Interactions , Garrett Michael Craft

Synthesis of Novel Agents for the treatment of Infectious and Neurodegenerative diseases , Benjamin Joe Eduful

Survey research in postsecondary chemistry education: Measurements of faculty members’ instructional practice and students’ affect , Rebecca E. Gibbons

Design, Synthesis, Application of Biodegradable Polymers , Mussie Gide

Conformational Fluctuations of Biomolecules Studied Using Molecular Dynamics and Enhanced Sampling , Geoffrey M. Gray

Analysis and New Applications of Metal Organic Frameworks (MOF): Thermal Conductivity of a Perovskite-type MOF and Incorporation of a Lewis Pair into a MOF. , Wilarachchige D C B Gunatilleke

Chemical Investigation of Bioactive Marine Extracts , Selam Hagos

Optimizing Peptide Fractionation to Maximize Content in Cancer Proteomics , Victoria Izumi

Germania-based Sol-gel Coatings and Core-shell Particles in Chromatographic Separations , Chengliang Jiang

Synthesis, Modification, Characterization and Processing of Molded and Electrospun Thermoplastic Polymer Composites and Nanocomposites , Tamalia Julien

Studies Aimed at the Synthesis of Anti-Infective Agents , Ankush Kanwar

From Florida to Antarctica: Dereplication Strategies and Chemical Investigations of Marine Organisms , Matthew A. Knestrick

Sorbent Enrichment Performance of Aromatic Compounds from Diluted Liquid Solution , Le Meng

Development of Bioactive Peptidomimetics , Fengyu She

Azamacrocyclic-based Frameworks: Syntheses and Characterizations , Chavis Andrew Stackhouse

Structure-based Design, Synthesis and Applications of a New Class of Peptidomimetics: 'Y -AA Peptides and Their Derivatives , Ma Su

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Erasmus Mundus Master's in Theoretical Chemistry and Computational Modelling (TCCM)

• Course duration: Two years
• Languages of instruction: English & French
• Diplomas delivered: Two postgraduate diplomas
• Course locations: France, Belgium, Italy, Spain, The Netherlands

Published on 3/11/2021 - Updated on 11/01/2022

Programme Overview

Theoretical simulations are nowadays needed in all branches of chemistry and molecular physics. Their range of applications include the design of new drugs in the pharmaceutical industry, new materials and nanodevices in applied physics, quantum computing, the prediction of the properties and reactivity of the new chemical compounds needed in the chemical industry.

TCCM is a European (Erasmus Mundus) master's degree offering students the possibility to explore these topics of high impact and in which well-trained professionals are in high demand. The programme covers all fundamental aspects: theoretical methodologies, computational techniques and main applications. It is designed to:  

• Teach students about the fundamentals of quantum chemistry, which is at the core of most accurate techniques in theoretical chemistry.
• Provide students with the necessary skills to use and modify the most advanced software codes and cutting-edge technologies in artificial intelligence and quantum computing, among others.
• Teach students how to simulate complex systems by combining techniques based on quantum and classical molecular mechanics.  

An international consortium involving academic and public institutions and companies from all over the world supports the programme:

9 European universities

• Belgium Catholic University of Leuven  
• France Paul Sabatier University – Toulouse III Sorbonne University  
• Italy University of Perugia University of Trieste  
• Spain Autonomous University of Madrid (programme coordinator) University of Barcelona University of Valencia  
• The Netherlands University of Groningen

>30 associated partners

• The Australian National University;
• Regents of the University of California Berkeley;
• Stanford University;
• University of Southern California;
• National University Corporation Kyoto University;
• Xiamen University;
• Khalifa University of Science, Technology & Research;
• Pontifical Catholic University of Chile;
• UT-Battelle;
• University of Pisa;
• University of Montpellier;
• University of Bordeaux;
• University of Cantabria;
• University of Extremadura;
• University of the Balearic Islands;
• Jaume I University;
• University of Murcia;
• University of Oviedo;
• University of Salamanca;
• University of Santiago of Compostela;
• University of Valladolid;
• University of Vigo;
• University of the Basque Country;
• Max Planck Institute for Coal Research;
• École Polytechnique Fédérale de Lausanne ;
• Barcelona Supercomputing Centre;
• SURFsara BV;
• Simune Atomistics SL;
• MasterUp SRL;
• Q-Chem, Inc.;
• Mestrelab Research S.L.;

Programme Outline

TCCM is a two-year master’s programme (120 ECTS):  

• Year 1= M1 (60 ECTS)
• Year 2= M2 (60 ECTS)

M1 courses or teaching units (UE)

The M1 courses are taught at the local level. The syllabus to be implemented in each university has been agreed upon by all degree-awarding universities to ensure common contents, within the restrictions imposed by national regulations or by the need to adapt the plan to the level of local students.

Students originally enrolled at Sorbonne University's Faculty of Science & Engineering (as their local academic institution) will have to follow the following courses:  

M2 courses or teaching units (UE)

All M2 courses (mandatory & elective) are common in all participating universities. They will be taught during the first semester of the second year to all TCCM master’s students. They have been designed to promote mobility and will be held in different countries, but allowing that at least 30 ECTS are completed in one single country. This scheme will ensure that all students take long periods in at least two different countries and can fulfil the required compulsory mobility of 30 ECTS in a second country in any of the two semesters of the second year, or in both, having extra mobility periods adding up to more than 30 ECTS.

The M2 courses include mandatory subjects (intensive course of 2 weeks for all the M2 students registered) and several elective subjects covering the different fields of applications. Note that due to the different calendars, there might be some overlapping between the Sorbonne University courses and the intensive courses. Some teaching might be conducted in French with the possibility to request resources and support materials in English.  

Students who successfully complete the two years of study will earn two postgraduate diplomas:  

A joint diploma issued by the Autonomous University of Madrid, the coordinator of the programme, and co-signed by the other enrolling universities. The joint diploma will bear the following mention “ Master Universitario Erasmus Mundus en Quimica Teorica y Modelizacion Computacional ”.

• A second diploma issued by Sorbonne University. The diploma will bear the following mention: “ Master de Sciences et Technologies, Santé, mention Chimie ”.

Entry Requirements & Admissions

Students who are applying for the programme can select up to three or four enrolling universities following their order of preference. An international pedagogical committee will meet to review applications and to assign each successful candidate to one of the 9 enrolling universities. In doing so, they will try to respect the  student’s choice, local criteria and balance between partners in terms of number of students attending. There are five main criteria that will guide the committee in their final decision:  

• The bachelor’s diploma obtained,
• The student's academic records,
• Excellence of the origin university (ranking),
• Reference & recommendation,
• Other activities and skills (languages, programming, publications, etc.).

Who can apply?

Eligible to apply:  

• Students having successfully graduated and completed a first undergraduate degree/bachelor’s. Those who have fulfilled the equivalent of 180 credit points (European Credit Transfer and Accumulation System/ECTS) will be accepted provisionally, until they provide their diploma before the beginning of the academic year.  
• Students who have earned a diploma in one of the following areas: chemistry, physics, materials science, chemical engineering, pharmacy, biotechnology, informatics, mathematics, materials engineering, electronics engineering, or other related fields (including loosely related subjects such as food technology).  

Not eligible to apply:  

• Students who have already participated in an Erasmus Mundus Joint Master's.
• Students who have been accepted to register in an Erasmus Mundus Joint Master's.

How much does it cost?

Registration Fees

• If Sorbonne University is your enrolling university, additional information about registration fees can be found on our pages in French .  
• Erasmus Mundus scholarships are available: 1000 EUR/month for the whole duration of the programme, plus health insurance, mobility and registration fees covered.  
• Financial aid can be obtained to cover, at least partially, international mobility for self-funded students (students who are not receiving a grant or a scholarship).

When & where to apply?

• Applications are open between November-February (the academic year starts in September).
• All applicants (including those applying for Eramus Mundus grants) have to proceed via the website https://www.emtccm.org/ .

Benefits of attending the programme

• Two postgraduate diplomas: students will be issued a joint diploma in addition to a master’s degree delivered by Sorbonne University.  

High employability: TCCM is a research-oriented master's with high employability rates in academia and in companies. It has been funded by Erasmus Mundus+ for 2019-2024 (4.5 M€) and is active since 2000.  Students will be exposed to real research and work environments and will be able to build a solid professional network with associated partners (covering high-level academic research in supercomputing centres and in international companies, these partners propose complementary activities).

Graduate Department of Chemistry Faculty of Science & Engineering, Sorbonne University

• Local Coordinator Prof. Monica Calatayud
• Contact by email

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• Study Programmes

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MSc in Theoretical and Computational Chemistry

• Entry requirements
• Funding and Costs

College preference

• How to apply

About the course

The three primary activities in theoretical and computational chemistry are development of new theory, implementation of methods as reliable software, and application of such methods to a host of challenges in chemical and related sciences. The MSc aims to train new research students to be able to deliver these outcomes.

The MSc consists of a set of training modules and a short project. The compulsory core modules are:

• Mathematics
• Quantum Mechanics
• Statistical Mechanics
• Introduction to Programming
• Methods of computer simulation
• Electronic structure theory
• Software Development.

You will also select a number of optional courses (currently five), which may include:

• Applied Computational Chemistry
• Biomolecular Simulation
• Mathematics II
• Quantum Mechanics in Condensed Phases
• Intermolecular Potentials
• Chemical Informatics
• Reaction Dynamics
• Advanced Quantum Mechanics
• Advanced Statistical Mechanics.

Each module consists of several lectures/classes and a piece of assessed coursework.

In addition, you will also be required to undertake one short project with an allocated supervisor. This typically takes a few weeks in either the Easter or Summer vacations. A list of possible supervisors and projects will be provided to select a topic from.

Supervision

The allocation of graduate supervision for this course is the responsibility of the Department of Chemistry and it is not always possible to accommodate the preferences of incoming graduate students to work with a particular member of staff. Under exceptional circumstances a supervisor may be found outside the Department of Chemistry.

Assessments are spread out over the academic year. 

Each module is assessed by a piece of coursework or a test.

The assessment of the short project will be based on a report that you will submit.

Graduate destinations

The number of students on this course is so small that statistics are not meaningful. Many students go on to further academic study, while others use the skills they have gained in a wide variety of destinations. The department runs a number of activities in close cooperation with the Careers Service, including an annual careers conference, CV workshops and visits from many employers. The course also has strong engagement with industrial partners.

Changes to this course and your supervision

The University will seek to deliver this course in accordance with the description set out in this course page. However, there may be situations in which it is desirable or necessary for the University to make changes in course provision, either before or after registration. The safety of students, staff and visitors is paramount and major changes to delivery or services may have to be made in circumstances of a pandemic, epidemic or local health emergency. In addition, in certain circumstances, for example due to visa difficulties or because the health needs of students cannot be met, it may be necessary to make adjustments to course requirements for international study.

Where possible your academic supervisor will not change for the duration of your course. However, it may be necessary to assign a new academic supervisor during the course of study or before registration for reasons which might include illness, sabbatical leave, parental leave or change in employment.

For further information please see our page on changes to courses and the provisions of the student contract regarding changes to courses.

Entry requirements for entry in 2024-25

Proven and potential academic excellence.

The requirements described below are specific to this course and apply only in the year of entry that is shown. You can use our interactive tool to help you  evaluate whether your application is likely to be competitive .

Please be aware that any studentships that are linked to this course may have different or additional requirements and you should read any studentship information carefully before applying. 

Degree-level qualifications

As a minimum, applicants should hold or be predicted to achieve the following UK qualifications or their equivalent:

• a first-class or strong upper second-class undergraduate degree with honours in chemistry, physics, materials science or a related discipline, with appropriate background in mathematics, quantum mechanics and statistical mechanics.

However, entrance is very competitive and most successful applicants have a first-class degree or the equivalent.

If your degree is not from the UK or another country specified above, visit our International Qualifications page for guidance on the qualifications and grades that would usually be considered to meet the University’s minimum entry requirements.

GRE General Test scores

No Graduate Record Examination (GRE) or GMAT scores are sought.

Other qualifications, evidence of excellence and relevant experience

• Applicants with substantial professional experience are welcome.
• Prior publications are not expected.

English language proficiency

This course requires proficiency in English at the University's  higher level . If your first language is not English, you may need to provide evidence that you meet this requirement. The minimum scores required to meet the University's higher level are detailed in the table below.

*Previously known as the Cambridge Certificate of Advanced English or Cambridge English: Advanced (CAE) † Previously known as the Cambridge Certificate of Proficiency in English or Cambridge English: Proficiency (CPE)

Your test must have been taken no more than two years before the start date of your course. Our Application Guide provides  further information about the English language test requirement .

Declaring extenuating circumstances

If your ability to meet the entry requirements has been affected by the COVID-19 pandemic (eg you were awarded an unclassified/ungraded degree) or any other exceptional personal circumstance (eg other illness or bereavement), please refer to the guidance on extenuating circumstances in the Application Guide for information about how to declare this so that your application can be considered appropriately.

You will need to register three referees who can give an informed view of your academic ability and suitability for the course. The  How to apply  section of this page provides details of the types of reference that are required in support of your application for this course and how these will be assessed.

Supporting documents

You will be required to supply supporting documents with your application. The  How to apply  section of this page provides details of the supporting documents that are required as part of your application for this course and how these will be assessed.

Performance at interview

Interviews are normally held as part of the admissions process. The criteria for shortlisting are academic merit, references and motivation. Those who are shortlisted will be invited to attend interview, which will typically last around 30 minutes. There will be at least two interviewers.

How your application is assessed

Your application will be assessed purely on your proven and potential academic excellence and other entry requirements described under that heading.

References  and  supporting documents  submitted as part of your application, and your performance at interview (if interviews are held) will be considered as part of the assessment process. Whether or not you have secured funding will not be taken into consideration when your application is assessed.

An overview of the shortlisting and selection process is provided below. Our ' After you apply ' pages provide  more information about how applications are assessed . 

Shortlisting and selection

Students are considered for shortlisting and selected for admission without regard to age, disability, gender reassignment, marital or civil partnership status, pregnancy and maternity, race (including colour, nationality and ethnic or national origins), religion or belief (including lack of belief), sex, sexual orientation, as well as other relevant circumstances including parental or caring responsibilities or social background. However, please note the following:

• socio-economic information may be taken into account in the selection of applicants and award of scholarships for courses that are part of  the University’s pilot selection procedure  and for  scholarships aimed at under-represented groups ;
• country of ordinary residence may be taken into account in the awarding of certain scholarships; and
• protected characteristics may be taken into account during shortlisting for interview or the award of scholarships where the University has approved a positive action case under the Equality Act 2010.

Processing your data for shortlisting and selection

Information about  processing special category data for the purposes of positive action  and  using your data to assess your eligibility for funding , can be found in our Postgraduate Applicant Privacy Policy.

Admissions panels and assessors

All recommendations to admit a student involve the judgement of at least two members of the academic staff with relevant experience and expertise, and must also be approved by the Director of Graduate Studies or Admissions Committee (or equivalent within the department).

Admissions panels or committees will always include at least one member of academic staff who has undertaken appropriate training.

Other factors governing whether places can be offered

The following factors will also govern whether candidates can be offered places:

• the ability of the University to provide the appropriate supervision for your studies, as outlined under the 'Supervision' heading in the  About  section of this page;
• the ability of the University to provide appropriate support for your studies (eg through the provision of facilities, resources, teaching and/or research opportunities); and
• minimum and maximum limits to the numbers of students who may be admitted to the University's taught and research programmes.

Offer conditions for successful applications

If you receive an offer of a place at Oxford, your offer will outline any conditions that you need to satisfy and any actions you need to take, together with any associated deadlines. These may include academic conditions, such as achieving a specific final grade in your current degree course. These conditions will usually depend on your individual academic circumstances and may vary between applicants. Our ' After you apply ' pages provide more information about offers and conditions . 

In addition to any academic conditions which are set, you will also be required to meet the following requirements:

Financial Declaration

If you are offered a place, you will be required to complete a  Financial Declaration  in order to meet your financial condition of admission.

Disclosure of criminal convictions

In accordance with the University’s obligations towards students and staff, we will ask you to declare any  relevant, unspent criminal convictions  before you can take up a place at Oxford.

All students will be allocated their own desk, with a computer. Access to the departmental IT network is open at all times and extensive software is available. Departmental computers, software licences and the network are supported by the department's IT staff. Network access is offered at all times via the VPN.

Internet access to all relevant recent journals is available. Books and older journal issues are available in the university science library, located within five minutes' walking distance.

In the event of difficulty, pastoral care can be offered by your college, by the project supervisor, the course leadership team and/or the director of studies.

Oxford is one of the leading chemistry research departments in the world, with around 80 academic staff carrying out international level research and an annual research income of around £15 million.

In the most recent national assessment of research (REF 2021) 66% of our research output was judged world-leading, and 32% was judged internationally excellent. The department has a number of research themes, including:

• chemistry at the interface with biology and medicine
• sustainable energy chemistry
• kinetics, dynamics and mechanism
• advanced functional materials and interfaces
• innovative measurement and photon science
• theory and modelling of complex systems.

The facilities at Oxford for research and teaching are among the best available in the UK, with a wide range of the latest instrumentation and a huge computational resource networked throughout the University and beyond to national computing centres. Among the facilities available are the latest in automated X-ray diffractometers, electron microscopes, scanning tunnelling microscopes, mass spectrometers, high-field nuclear magnetic resonance (NMR) spectrometers and specialised instruments for the study of solids.

For 2024 entry and beyond, the Department of Chemistry will offer the DPhil in Chemistry and MSc by Research in Chemistry courses, which amalgamate the previous research degrees offered in Chemical Biology, Inorganic Chemistry, Organic Chemistry, and Physical & Theoretical Chemistry.

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The University expects to be able to offer over 1,000 full or partial graduate scholarships across the collegiate University in 2024-25. You will be automatically considered for the majority of Oxford scholarships , if you fulfil the eligibility criteria and submit your graduate application by the relevant December or January deadline. Most scholarships are awarded on the basis of academic merit and/or potential. 

For further details about searching for funding as a graduate student visit our dedicated Funding pages, which contain information about how to apply for Oxford scholarships requiring an additional application, details of external funding, loan schemes and other funding sources.

Please ensure that you visit individual college websites for details of any college-specific funding opportunities using the links provided on our college pages or below:

Please note that not all the colleges listed above may accept students on this course. For details of those which do, please refer to the College preference section of this page.

Annual fees for entry in 2024-25

Further details about fee status eligibility can be found on the fee status webpage.

Information about course fees

Course fees are payable each year, for the duration of your fee liability (your fee liability is the length of time for which you are required to pay course fees). For courses lasting longer than one year, please be aware that fees will usually increase annually. For details, please see our guidance on changes to fees and charges .

Course fees cover your teaching as well as other academic services and facilities provided to support your studies. Unless specified in the additional information section below, course fees do not cover your accommodation, residential costs or other living costs. They also don’t cover any additional costs and charges that are outlined in the additional information below.

Where can I find further information about fees?

The Fees and Funding  section of this website provides further information about course fees , including information about fee status and eligibility  and your length of fee liability .

Additional information

There are no compulsory elements of this course that entail additional costs beyond fees and living costs. However, as part of your course requirements, you may need to choose a dissertation, a project or a thesis topic. Please note that, depending on your choice of topic and the research required to complete it, you may incur additional expenses, such as travel expenses, research expenses, and field trips. You will need to meet these additional costs, although you may be able to apply for small grants from your department and/or college to help you cover some of these expenses.

Living costs

In addition to your course fees, you will need to ensure that you have adequate funds to support your living costs for the duration of your course.

For the 2024-25 academic year, the range of likely living costs for full-time study is between c. £1,345 and £1,955 for each month spent in Oxford. Full information, including a breakdown of likely living costs in Oxford for items such as food, accommodation and study costs, is available on our living costs page. The current economic climate and high national rate of inflation make it very hard to estimate potential changes to the cost of living over the next few years. When planning your finances for any future years of study in Oxford beyond 2024-25, it is suggested that you allow for potential increases in living expenses of around 5% each year – although this rate may vary depending on the national economic situation. UK inflationary increases will be kept under review and this page updated.

Students enrolled on this course will belong to both a department/faculty and a college. Please note that ‘college’ and ‘colleges’ refers to all 43 of the University’s colleges, including those designated as societies and permanent private halls (PPHs). 

If you apply for a place on this course you will have the option to express a preference for one of the colleges listed below, or you can ask us to find a college for you. Before deciding, we suggest that you read our brief  introduction to the college system at Oxford  and our  advice about expressing a college preference . For some courses, the department may have provided some additional advice below to help you decide.

The following colleges accept students on the MSc in Theoretical and Computational Chemistry:

• Balliol College
• Brasenose College
• Christ Church
• Corpus Christi College
• Exeter College
• Jesus College
• Lady Margaret Hall
• Linacre College
• Lincoln College
• Merton College
• New College
• Oriel College
• Pembroke College
• The Queen's College
• Reuben College
• St Anne's College
• St Catherine's College
• St Cross College
• St Edmund Hall
• St Hilda's College
• St John's College
• University College
• Wadham College
• Wolfson College
• Wycliffe Hall

Before you apply

Our  guide to getting started  provides general advice on how to prepare for and start your application. You can use our interactive tool to help you  evaluate whether your application is likely to be competitive .

If it's important for you to have your application considered under a particular deadline – eg under a December or January deadline in order to be considered for Oxford scholarships – we recommend that you aim to complete and submit your application at least two weeks in advance . Check the deadlines on this page and the  information about deadlines  in our Application Guide.

Application fee waivers

An application fee of £75 is payable per course application. Application fee waivers are available for the following applicants who meet the eligibility criteria:

• applicants from low-income countries;
• refugees and displaced persons; 
• UK applicants from low-income backgrounds; and 
• applicants who applied for our Graduate Access Programmes in the past two years and met the eligibility criteria.

You are encouraged to  check whether you're eligible for an application fee waiver  before you apply.

Do I need to contact anyone before I apply?

Prior to applying, you are encouraged to communicate with the department in order to refine your application. Informal enquiries should be made to the department's Graduate Studies Administrator in the first instance, via the contact details provided on this page.

Completing your application

You should refer to the information below when completing the application form, paying attention to the specific requirements for the supporting documents .

For this course, the application form will include questions that collect information that would usually be included in a CV/résumé. You should not upload a separate document. If a separate CV/résumé is uploaded, it will be removed from your application .

If any document does not meet the specification, including the stipulated word count, your application may be considered incomplete and not assessed by the academic department. Expand each section to show further details.

Referees: Three overall, academic preferred

Whilst you must register three referees, the department may start the assessment of your application if two of the three references are submitted by the course deadline and your application is otherwise complete. Please note that you may still be required to ensure your third referee supplies a reference for consideration.

References should generally be academic though a maximum of one professional reference is acceptable where you have completed an industrial placement or worked in a full-time position.

Your references will support intellectual ability, academic achievement, motivation, and ability to work in a group.

Official transcript(s)

Your transcripts should give detailed information of the individual grades received in your university-level qualifications to date. You should only upload official documents issued by your institution and any transcript not in English should be accompanied by a certified translation.

More information about the transcript requirement is available in the Application Guide.

Statement of purpose/personal statement: A minimum of 1,000 words to a maximum of 1,500 words

Your statement should be written in English and explain your motivation for applying for the course at Oxford, your relevant experience and education, and the specific areas that interest you and/or you intend to specialise in.

If possible, please ensure that the word count is clearly displayed on the document.

This will be assessed for the coherence of the statement; evidence of motivation for and understanding of the proposed area of study; the ability to present a reasoned case in English; and commitment to the subject.

Start or continue your application

You can start or return to an application using the relevant link below. As you complete the form, please  refer to the requirements above  and  consult our Application Guide for advice . You'll find the answers to most common queries in our FAQs.

Application Guide   Apply

ADMISSION STATUS

Open - applications are still being accepted

Up to a week's notice of closure will be provided on this page - no other notification will be given

12:00 midday UK time on:

Friday 10 November 2023 Applications more likely to receive earlier decisions

Friday 19 January 2024 Latest deadline for most Oxford scholarships

Friday 1 March 2024 Applications may remain open after this deadline if places are still available - see below

A later deadline shown under 'Admission status' If places are still available,  applications may be accepted after 1 March . The 'Admissions status' (above) will provide notice of any later deadline.

*Three-year average (applications for entry in 2021-22 to 2023-24)

Further information and enquiries

This course is offered by the Department of Chemistry

• The department's website
• Staff and Theoretical Chemistry Group  in the Dept. of Chemistry
• Mathematical, Physical and Life Sciences
• Residence requirements for full-time courses
• Postgraduate applicant privacy policy

Course-related enquiries

Advice about contacting the department can be found in the How to apply section of this page

✉  [email protected] ☎ +44 (0)1865 272569

Application-process enquiries

See the application guide

Other courses to consider

You may also wish to consider applying to other courses that are similar or related to this course:

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Southern Methodist University

Computational and theoretical chemistry at smu.

Since August 2017, SMU has offered a unique PhD program that provides students a specialized, comprehensive graduate education and degree in the burgeoning field of Theoretical and Computational Chemistry (TCC). It’s based on a comprehensive four-year degree plan that includes: 

core classes, 

electives, 

research, 

workshops 

and individual mentoring. 

This guide will help you explore interdisciplinary chemistry and get to know the cutting-edge research being conducted in the department at SMU, largely made possible with access to state-of-the-art resources and institutional support. You will also meet our expert faculty and discover what current and former students have to say about their experiences in the program. 

Chemistry: The Central Science 

Chemistry has long been known as the central science because it bridges the gap between the physical and life sciences, and the applied sciences (like engineering, environmental science and medicine). It is both “the central science” and the most foundational of the sciences since every other field of science relies on chemical insights into the nature of atoms and molecules in order to understand how more complex systems operate. 

Learn more about the history of theoretical and computational chemistry.

Chemistry and Key Economic Sectors

Because of its centrality and its role in transformative innovation, Chemistry is at the heart of many key economic sectors. The energy, technology, health and materials sectors all rely on chemical insight to advance, improve and deliver high quality products that support human flourishing. In addition, Chemistry plays a central, if not to say leading, role in initiating, carrying out and supporting developments that help guarantee the sustainability of our world.

The reliance of key economic sectors on chemistry means that there is a significant federal and industry investment in the development of top-notch chemists and significant opportunity for chemists to thrive in the many roles available to them in different fields. 

Chemistry and the Human Experience of the World

Chemistry plays a central role in our world. In particular, TCC applies quantum mechanics and molecular modeling, along with modern tools, such as machine learning, to improve our lives and increase sustainability in many important areas:

Development of new drugs to fight cancer, Alzheimer’s, Parkinson’s, Malaria

Design of new catalysts, solar energy collector materials, hydrogen generation, biofuels

Materials and processes for filtering and cleaning water

Development of novel materials, nanotechnology, quantum computing, semiconductor technology, etc.

The Importance of an Interdisciplinary Approach to Chemistry Research

To fulfill its role and meet the requirements of our time, Chemistry has changed and adapted, becoming highly interdisciplinary and multidisciplinary with research topics that reach beyond traditional borders. As a result, the field is largely collaborative, making chemists ideal partners for researchers in medicine, biology, engineering, and environmental sciences. 

What Can You Do With a Chemistry PhD?

Chemists who seek jobs in TCC must have more than just a strong knowledge of basic chemistry. They should also be comfortable with various levels of chemistry programming and code development, have a good understanding of theoretical principles and be motivated problem-solvers. Additionally, familiarity with applying computer learning to research and experimental design is important.

A PhD in Chemistry from SMU opens the door for a wide range of career choices in both academia and industry, including government and national laboratories. Some potential career paths for chemistry PhDs include:

Forensic chemistry

Government (Research)

Industrial research (R&D)

IT companies

Postsecondary education

Product development

Tech/biotech start-ups

Understanding the Value of Theoretical and Computational Chemistry and its Relationship to Traditional Chemistry

What is theoretical chemistry.

Theoretical Chemistry is a branch of Chemistry that uses conceptual theories derived from physics and mathematics to explain and generalize the rules that govern all chemical systems and interactions. It involves the development of computational and theoretical methods based on quantum chemistry and mathematical procedures in order to describe the physical properties and the chemical behavior of atoms and molecules. 

Theoretical Chemistry comprises several disciplines such as:

• Quantum Chemistry

Molecular Mechanics 

Statistical Mechanics 

Nonlinear Thermodynamics

Among these disciplines under Theoretical Chemistry, Quantum Chemistry is by far the most popular field. There are thousands of investigations and research projects carried out every year in this field.

What is Computational Chemistry?

Although the terms Theoretical Chemistry and Computational Chemistry are very often used synonymously, the fields are not identical. Computational Chemistry takes the conceptual framework of Theoretical Chemistry and allows the insights and questions of Theoretical Chemistry to be rigorously tested, modeled, and observed by running programs on high-performance super computers. 

Computational Chemistry requires a strong understanding of theory, but also the ability to translate theoretical methods into suitable computer programs so that chemical problems can be solved.

The Partnership Between Traditional and Computational Chemistry

The primary goal of Chemistry is to control chemical reactions with the purpose of generating useful, non-toxic, and non-dangerous materials with desirable properties in an economic way.

Computational Chemistry is a discipline of chemistry that can substantially contribute to all the fields of science as well as the metamorphosis of traditional to modern Chemistry. 

Computational chemistry with quantum chemistry, molecular modeling, and molecular dynamics as its major tools has matured and become an important partner of experimental chemistry in the last decades. These computational tools are used to shorten and facilitate chemical discovery processes, avoid costly and/or dangerous experiments, and obtain information not amenable to experiment.

All work of the Department of Chemistry at SMU has as a common goal to understand the electronic structure of molecules so that reliable predictions of their properties and chemical behavior can be made. These predictions become important in all those cases where chemical experiments are not conclusive, too dangerous, too costly or not possible at all.

Computational Chemistry makes advances that are beyond the possibility of traditional chemistry, but relies on input from other branches of science to inform the relevance of its modeling efforts. This is one of the major reasons the Department of Chemistry at SMU emphasizes an interdisciplinary approach to teaching and research.

Exploring Theoretical and Computational Chemistry Research Topics

The Department of Chemistry’s research at SMU focuses on the large-molecule world, concentrating on biomolecules, engaging in drug design and introducing computational nanotechnology:

• Molecular Mechanics
• Molecular Modeling
• Statistical Mechanics
• Nonlinear Thermodynamic

Current Research Interests

• Cracking the second code of life through protein dynamics using artificial intelligence and data science approaches. Deciphering enzyme catalysis and evolution through multi-scale simulations and theoretical framework development. Employing computational methodologies to solve many more real-world chemistry and biology problems. Training a new generation of scientists and workforce with a broad range of problem solving, analytical, and computer programing skills.
• Application of ab initio (meaning “from the beginning”) methods based on quantum mechanics and combining concepts and techniques from chemistry, physics, mathematics, and computer science to use and develop accurate theoretical methods to study molecules, reactions, clusters, and extended systems; active areas include computational spectroscopy (specifically X-ray), computational techniques for tensor contraction and factorization, and development of new theoretical methods. 
• Enhance drug design through our novel artificial-intelligence-supported, computer-assisted platform with emphasis on covalent binder and enzyme drugs being described with our automated protein structure analysis software.

SMU: An Ideal Home for Research of this Kind

SMU is a private, highly renowned research institution founded in 1911, committed to academic freedom and inclusivity. Because of our size, we are a community where you can build strong connections to faculty mentors and enjoy an individualized education that fits your research interests and career goals. 

Find out what life is really like in a chemistry research-intensive PhD program from a TCC graduate. 

High-Performance Computing

SMU excels in Theoretical and Computational Chemistry through a deep partnership with the Center for Research Computing which supports a state-of-the-art research computing infrastructure for SMU faculty and students. 

The cornerstone of our computational excellence is SMU’s high-performance computer cluster ManeFrame II which has a total capacity of 930 teraflops.

SMU is investing $11.5 million into a powerful new supercomputing research system featuring an NVIDIA DGX SuperPOD. The successor of ManeFrame II, ManeFrame III, is already in planning and will be launched in the Fall of 2022.

Connected with the NVIDIA Quantum InfiniBand networking platform in SMU's data center, it will produce a theoretical 100 petaflops of computing power enabling the university's network to perform "a blistering 100 quadrillion operations per second.

Competitive  Funding and the Student Experience

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Premiere research environment.

The Department of Chemistry is a vibrant, strongly research-oriented unit in Dedman College. Chemistry faculty have secured grants totaling nearly $10 million over the last 10 years, and have been honored with four NSF CAREER awards, an impressive record for a department of this size.

Access to a Thriving and Supportive Graduate Community

SMU’s Moody School of Graduate and Advanced Studies aims to provide opportunities for professional advancement and graduate student engagement through regular workshops and events. 

Students are able to find a variety of resources that can assist them at any stage of the doctoral process, whether it is working one-on-one with our Director of Fellowships and Awards to seek external grants for your work or connecting with an on-staff writing center counselor to help you revise your paper. Just as important, students can also meet with other grad students from across campus at monthly social events whenever they need a break from the lab. 

Location, Location, Location

Because of our location in Dallas, Texas, we have easy access to a number of diverse industries that are looking for creative and ingenious researchers. Dallas is one of the fastest-growing cities in the United States and is home to several technological and industrial businesses, both established and starting up. Forbes ranks Dallas as #2 in best places for business and careers, meaning there is lots of potential for new jobs as students enter the market. 

Our picturesque SMU campus is nestled just north of the bustling downtown area while still maintaining the feel of a small, intimate campus. From great restaurants and shopping to easily accessible public transportation near campus, the Dallas Metro area has a lot to offer graduate students who come here to take the next step in their professional career.

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The first rigorous theoretical and computational phd program in the us, theoretical and computational chemistry phd.

Students commit to a thorough and intensive full-time, four-year, 66-credit coursework plan that establishes the foundations of theory and computational topics and provides students the flexibility to explore their own innovative research. Teaching practicums and special topics are also incorporated into the curriculum to ensure that students are staying on top of the most recent trends and getting the practical experience necessary to be competitive candidates for both academic and industry jobs after graduation. 

Financial Support

In addition to professional support, our department is dedicated to providing substantial financial support that allows students to focus on their studies. 

Benefits include an annual stipend of $25,000, full tuition waiver, coverage of health insurance premiums, and a travel allowance for national conferences. Outstanding candidates are also eligible for competitive fellowships provided by the Moody School of Graduate and Advanced Studies and the Center for Research Computing that provide additional financial assistance. 

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Our department has a uniquely high percentage of theoretical faculty, offering a broad and diverse spectrum of research, and leading to a unique opportunity for the TCC PhD students. We strive to create a vibrant, friendly, and supportive environment where students work on cutting-edge research with one of the four TCC faculty members. Furthermore, interdisciplinary research within the chemistry department and beyond is strongly encouraged.

Advantages in a Competitive Job Market

The demand for a highly trained computational and theoretical chemistry workforce is steadily increasing. The U.S. Bureau of Labor Statistics predicts there will be an annual increase of at least 15% for computational and theoretical chemistry positions until 2025, a faster growth rate than for all other chemistry-related jobs. SMU’s TCC PhD program provides you a pipeline to a wide range of academic and non-academic jobs requiring intellectual leadership and technical excellence. Our graduates are now at research centers such as Pacific Northwest National Labs and companies such as Google and Eli Lilly.

Faculty Profiles

Professor and chair elfi kraka.

Elfi Kraka leads the Computational and Theoretical Chemistry Group (CATCO) . CATCO’s research mission is to develop modern quantum chemical tools and to apply these tools to solve pending problems in chemistry, biology, materials science, and beyond. Special CATCO software includes the Local Mode Analysis (LModeA), a unique tool for decoding chemical information embedded in modern vibrational spectroscopy data, applied to both single molecules in gas phase, solution but also to periodic systems and crystals. The Unified Reaction Valley Approach (pURVA) describes a chemical reaction with an accuracy and a detail never achieved before. We have analyzed so far more than 700 homogenous catalysis reactions and the first enzyme reactions at the quantum chemical level to learn from Mother Nature how to design the next generation of catalysts. SSnet (Secondary Structure based End-to-End Learning) for protein-ligand Interaction prediction forms the basis for our new artificial intelligence supported computer assisted drug design platform stretching form screening billions of drugs candidates to the quantum chemical descriptions of the most promising candidates. Take a look at smu.edu/catco

Professor Doran Bennett

Doran Bennett heads the Mesoscience Lab, developing new computational tools at the intersection of chemistry, biology, physics, and applied mathematics. We are a tight-knit team that takes on big questions and develops new tools to accelerate scientific discovery. Intrigued by the biophysics of photosynthetic membranes? What about the role of quantum mechanics in how materials absorb and use light? You can learn more about the problems we are passionate about and the tools we develop at: www.mesosciencelab.com . 

Professor Peng Tao

The ultimate goal of Tao Research group is to decipher the deepest secrets in life science through fundamental and data-driven computational studies. The group develops advanced and novel biophysical theories and computational methods to solve challenging problems in life science to achieve this goal. They are currently exploring both functional and dynamical mechanisms of proteins using advanced machine learning methods.  This approach has led to a novel molecular evolutionary theory of enzymes. All group members work closely to form an open, friendly, supportive, and inspiring research and developing environment to help each other pursuing their career and personal goals. Webpage: faculty.smu.edu/ptao

Professor Devin Matthews

The Matthews group focuses on using and developing accurate theoretical methods to study molecules, reactions, clusters, and extended systems. We especially challenge ourselves to get “the right answer for the right reason” and to understand the Why and How of molecules and their reactions by bringing chemistry together with physics (the quantum world), biology (the molecular basis of life and health), mathematics (approximation, optimization, and analysis), and computer science (high-performance computing and machine learning). We are currently researching the use of equation-of-motion coupled cluster techniques for X-ray spectroscopies, with applications to the structure of liquids, disordered systems, and molecular dynamics, as well as ways in which highly accurate methods such as coupled cluster can be efficiently applied to large, complex molecules.  Visit us at matthewsresearchgroup.webstarts.com

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Student Testimonial

Where are you from? Where and what did you study during your undergraduate years? What initially got you interested in Chemistry as a field of study?

I’m from Dallas – I’ve lived in the area practically all my life. During undergrad at the University of Texas at Dallas, I honestly tried to study everything – for a (very short) while I was considering trying for a triple major in physics, chemistry, and biology (I figured out that was a bad idea after about one semester). My degree is in biochemistry, but I put enough work into my physics minor, with a focus on quantum and statistical physics, that it’s not unreasonable to say that my education was in physical chemistry (with a touch of music, my other minor). I’ve liked chemistry since high school, and it seemed like a fun and interesting field.

Did you encounter any hesitations, obstacles or fears about pursuing a PhD in TCC? If yes, what were these dilemmas and how did you overcome them?

There would probably be something very wrong with me if I didn’t have any hesitation or fear about spending four to five years of my life more-or-less hunched over a computer, spiraling into madness as I run endless simulations, in between the hardest classes I’ll ever have to take. I mean, there definitely is something wrong with me, but a lack of anxiety is not it. In the end, I realized that five years just isn’t that big of a deal – sure, I’ll be working myself to the bone, but it’s a satisfying kind of exhaustion, and my time will go toward making the world a better place – I honestly believe that science has the power to improve the world. If I decide that I never want to so much as look at a Python IDE again at the end of this program, I can do something else. It’s not as if immersing myself in method and algorithm development and heavy mathematics will limit my options.  My fear was losing a chunk of my life, and the resolution for me was that time spent working isn’t any more or less gone than time spent any other way.

How did you hear about the TCC PhD program at SMU and what specific features attracted you to this program when you were looking at graduate schools?

During undergrad, I was in an experimental protein engineering lab with the awesome Dr. Sheel Dodani (shameless advertising for my old group, but seriously, her work and lab are super cool) when I attended a talk by Dr. Doran I. G. Bennett of the MesoScience Lab. Dr. Bennett’s work focuses on taking intractable problems – loosely speaking, those that have system sizes that are typical of classical problems or heavily approximated quantum mechanics, but dynamics dependent on full, formally-exact quantum mechanics – and making them solvable. In essence, if you’ll forgive a little romanticization, we make the impossible possible. I liked what I saw, asked Dr. Bennett if I could jump on board, and never looked back.

Now that you’ve experienced the program, what do you most appreciate about it?

I find the work meaningful and the mentors excellent. Dr. Bennett’s lab philosophy – one that is more conscious of its students as growing scientists rather than tools – is what I hope to see universally in the labs of the future.

Tell me about some of the research you’ve done over the course of your years of study. What has been your favorite research project and why did you enjoy it?

My favorite research project so far was a week of sheer sleepless intensity. We set out as a lab to, over the course of 5 days, use our code to model excitation dynamics in a membrane of light-harvesting complex 2 (LHC2). The back-and-forth between sections of the lab – one half modeling the membrane itself, the other simulating the dynamics of photoexcitation – was an incredible experience. Not only was the goal ambitious, but the sheer ridiculous intensity of the work was extremely fun. With that said, I’m not keen on repeating that level of work for a while!

What are your career dreams or plans? How has the TCC PhD program at SMU helped prepare you for your future?

I really don’t know what my career dream is! Although becoming a professor seems like a likely path, there’s a not insignificant chance that I go teach high school to get the next generation interested in science, work at a nonprofit, or just find some computer science job that pays enough and has flexible enough hours that I can go back to school to focus on music or art. But just because I don’t know my plans doesn’t mean that I don’t know how the program will help – I’ll gain a rock-solid work ethic, a better understanding of the work I most enjoy doing, and a ridiculous amount of raw math and coding skills – not to mention mentorship and organizational experience.

Why do you think Theoretical and Computational Chemistry is an important and valuable field to study?

Science consists of two halves: theory and experiment. Without one half, the other is meaningless – all the raw data in the world only tells you what is happening, never why, and even the most profound ideas about the nature of things are useless without data to back them up. Computers are perhaps the most powerful tool that theory has ever had. To produce incredible science, I think that learning to integrate computation into theory is vital.

Is there anything else you’d like to add? Any advice or wisdom you would pass along to a prospective student?

Nobody knows what they’re doing, everyone is scared all the time, and if somebody seems honestly confident it’s either because they’ve gotten so good at pretending to be confident that they’ve even convinced themselves, or they got bitten by a radioactive self-help author.

Download our Guide to Theoretical and Computational Chemistry at SMU

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Earn your doctorate in chemistry at smu.

Our goal is to train the next generation of theoretical and computational chemists, who will substantially contribute to solving the current and future problems of our society by using modeling and computation. In our program you will learn how to:

Perform independent methodological research, publish your results in top-tier journals, and present your research at national and international conferences.

Engage in successful collaborations in all fields of chemistry and across disciplines stretching from materials science, nanotechnology, medicinal and pharmaceutical science, to computer science and astrophysics.

Successfully compete for highly-sought research, teaching, and consulting positions at academic institutions, federal and state agencies, and leading industry firms.

If a degree in Theoretical and Computational Chemistry is in your future, SMU will help you take your potential to the next level. Contact us to learn more, or start an application today. 

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Stevie Otto Director of Recruitment and Admissions

Moody School of Graduate and Advanced Studies Southern Methodist University Telephone: 214-768-4345 Email: [email protected] Graduate application: smu.edu/gradapp

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Department of Chemistry

Computational and theoretical chemistry

Computational chemistry at Manchester covers a wide range of research topics in molecular chemistry, solid state chemistry and biochemistry, spanning the entire periodic table.

Our researchers

• Andrew Almond  
• Michael Anderson
• Rainer Breitling
• Neil Burton
• Paola Carbone
• Nicholas Chilton
• Nik Kaltsoyannis
• Stephen Liddle
• Meagan Oakley
• Paul Popelier  
• Jonathan Skelton
• Cristina Trujillo

We develop and apply chemical theories of bonding, structure, reactivity and mechanism using techniques based on quantum, molecular and statistical mechanics.

There are several areas of expertise within this research theme, and we encourage you to explore these and get in touch should you require any further information.

Examples of our different areas of expertise are listed below.

Bioanalytical sciences

Douglas Kell heads the Bioanalytical Sciences Group , which has particular emphasis on chemical genomics, network biology and e-Science.

Chemical reactivity simulation

Neil Burton develops and applies methods to simulate chemical reactivity, with focus on catalysis and reaction mechanisms.

D and f-element molecular magnetism modelling

Nicholas Chilton's research centres on the development of computational approaches to the modelling of d‑ and f‑element molecular magnetism and EPR properties.

Density functional theory and EPR/ENDOR spectroscopy

Patrick O'Malley concentrates on the application of density functional theory and EPR/ENDOR spectroscopy to the characterisation of free radical intermediates in the electron transfer reactions of photosynthesis.

Electronic structure theory

Joe McDouall's research focuses on the development and application of electronic structure theory to chemical reaction pathways, mechanism and spectroscopy.

Molecular dynamics of sugar composition

Andrew Almond studies the molecular dynamics of sugar composition and function, and water/biomolecule interactions.

Partition function for studying multimolecular systems

Research in Richard Henchman's group targets the development of theoretical methods based on the partition function for studying the structure and stability of multimolecular systems.

Protein structure and function

Jim Warwicker studies structure and function in proteins and other biological molecules, including how information is transferred along biological pathways.

Quantum chemical topology

Our quantum chemical topology research , led by Paul Popelier, bridges the gap between quantum mechanical wavefunctions and chemical insight and prediction.

Quantum mechanical study of inorganic molecular chemistry

Nik Kaltsoyannis focuses on the quantum mechanical study of inorganic molecular and solid state chemistry, with emphasis on heavy element electronic structure and bonding.

Quantum mechanics in biological processes

Sam Hay focuses on the role of quantum mechanics in biological processes, for example electron and hydrogen transfer reactions.

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Our research takes advantage of the University's various modern facilities.

Research outputs

Search the University's database for our recent publications.

Become a researcher

Want to join our accomplished researchers? Apply now.

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MIT Libraries home DSpace@MIT

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• MIT Libraries

This collection of MIT Theses in DSpace contains selected theses and dissertations from all MIT departments. Please note that this is NOT a complete collection of MIT theses. To search all MIT theses, use MIT Libraries' catalog .

MIT's DSpace contains more than 58,000 theses completed at MIT dating as far back as the mid 1800's. Theses in this collection have been scanned by the MIT Libraries or submitted in electronic format by thesis authors. Since 2004 all new Masters and Ph.D. theses are scanned and added to this collection after degrees are awarded.

MIT Theses are openly available to all readers. Please share how this access affects or benefits you. Your story matters.

If you have questions about MIT theses in DSpace, [email protected] . See also Access & Availability Questions or About MIT Theses in DSpace .

If you are a recent MIT graduate, your thesis will be added to DSpace within 3-6 months after your graduation date. Please email [email protected] with any questions.

Permissions

MIT Theses may be protected by copyright. Please refer to the MIT Libraries Permissions Policy for permission information. Note that the copyright holder for most MIT theses is identified on the title page of the thesis.

Theses by Department

• Comparative Media Studies
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Collections in this community

Doctoral theses, graduate theses, undergraduate theses, recent submissions.

L-dopa metabolism and the regulation of brain polysome aggregation 

The north-eastern fishery question since 1886, a record of diplomatic relations , metal complexes as models for vitamin b₆ catalysis .

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Chemistry, Thesis option - Master of Science (M.S.)

The thesis Master of Science in Chemistry is a Purdue University degree offered in the Department of Chemistry and Chemical Biology.

The Master of Science program in Chemistry requires 30 credit hours of study beyond the baccalaureate level. It is designed for students seeking careers as professional chemists. Graduates of the program often choose industrial positions, but others enter Ph.D. programs in chemistry or related areas.

This traditional full-time program requires 15 hours of course work, 2 hours of seminar and 13 hours of thesis research. The research activity culminates in the completion and defense of a thesis. This option is available to full- or part-time students.

Areas of active research within the department includes analytical chemistry, biological/chemical biology, chemical education, computational chemistry, forensic science, inorganic/bioinorganic chemistry, materials/biomaterials, medicinal chemistry, organic chemistry, and physical/biophysical chemistry.

Interdisciplinary research is common. Our faculty frequently collaborates with members of other departments in the School of Science, and with the School of Medicine.

Understanding your requirements

• 9 credit hours must be in the primary major area
• 6 credit hours must be outside the major area in at least two other (separate) areas
• 12 credit hours must be approved 600 level courses
• 13 credit hours of 69800 Research
• 2 credit hours of 69500 Seminar (one credit in each of the first two semesters; zero credit in remaining semesters)

Requirements

Read the requirements in the academic bulletin. Choose the bulletin year corresponding to your first term.

• 2021–2022
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• 2018–2019

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Dspace preserves and enables easy and open access to all types of digital content including text, images, moving images, mpegs and data sets.

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DOCTORAL THESES (chemistry) Collection home page

• 2 Hussen, Abdulkadir Shube
• 2 Kumar, Neeraj
• 2 Kumar, Rajeev
• 2 Prakash, Om
• 2 Sharma, Rashmi
• 2 Singh, Pallavi
• 2 Singh, Rashmi
• 1 AbdulKadir, H. K.
• 1 Abdullah, Adil Ali
• 348 CHEMISTRY
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• 6 BIOLOGICALLY IMPORTANT COMPOUNDS
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• 5 BIOLOGICAL IMPORTANCE
• 129 2010 - 2020
• 94 2000 - 2009
• 69 1990 - 1999
• 84 1980 - 1989
• 64 1970 - 1979
• 33 1964 - 1969
• 72 Malik, Wahid U.
• 37 Goyal, R. N.
• 35 Jain, A. K.
• 32 Gupta, V. K.
• 27 Bhushan, Ravi
• 23 Srivastava, S. K.
• 18 Mahesh, V. K.
• 18 Singh, A. K.
• 17 Sharma, C. L.
• 16 Tandon, S. N.

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Thesis Preparation

The following information is provided to assist Chemistry graduate students as they prepare their theses. If graduate students have any questions that are not answered by this guide, they should email the Chemistry Education Office (questions about department policies) or MIT Libraries (for questions about thesis formatting, etc.)

Degree candidates must fill out the Degree Application via WebSIS at the start of the term. Important dates and deadlines (including late fees) for the upcoming academic year are listed below.  It is strongly advised that degree candidates apply for the degree list even if there is uncertainty about completing the thesis defense and submission by the  deadline, as there are no penalties for being removed from the degree list.

Students must successfully complete the thesis defense before submitting their final, signed thesis.

**Please note that the Specifications for Thesis Preparation were updated in November 2022. Please make sure you use these new guidelines.**

Important Dates & Deadlines

May 2024 degree list.

• Degree Application Deadline: February 9, 2024 ($50 late fee if submitted after this date, $85 late fee if submitted after April 12, 2024)
• Thesis Title Deadline: April 12, 2024 ($85 late fee if submitted after this date. If your thesis title is not finalized by this date, please enter your current working title and the final title can be updated later)
• Thesis Submission Deadline: May 10, 2024
• Last day of work in the lab: on or before May 29, 2024. If you plan to end your RA appointment earlier than May 29, 2024, please contact Jennifer to review your timeline.
• Your degree will officially be conferred by MIT on May 30, 2024
• Information about the MIT Health Plan and graduation will be available online here.

September 2024 Degree List

• Degree Application Deadline: June 14, 2024 ($50 late fee if submitted after this date, $85 late fee if submitted after July 19, 2024)
• Thesis Title Deadline:July 19, 2024 ($85 late fee if submitted after this date. If your thesis title is not finalized by this date, please enter your current working title and the final title can be updated later)
• Thesis Submission Deadline: August 16, 2024
• Last day of work in the lab: on or before August 31, 2024. If you plan to end your RA appointment earlier than August 31st, please contact Jennifer to review your timeline.
• Your degree will officially be conferred by MIT on September 18, 2024

February 2025 Degree List

• Degree Application Deadline: September 6, 2024 ($50 late fee if submitted after this date, $85 late fee if submitted after December 13, 2024)
• Thesis Title Deadline: December 13, 2024 ($85 late fee if submitted after this date. If your thesis title is not finalized by this date, please enter your current working title and the final title can be updated later)
• Thesis Submission Deadline: January 17, 2025
• Last day of work in the lab: on or before January 15, 2025. If you plan to end your RA appointment earlier than January 15th, please contact Jennifer to review your timeline.
• Your degree will officially be conferred by MIT on February 19, 2025

May 2025 Degree List

• Degree Application Deadline:February 7, 2025 ($50 late fee if submitted after this date, $85 late fee if submitted after April 11, 2025)
• Thesis Title Deadline: April 11, 2025 ($85 late fee if submitted after this date. If your thesis title is not finalized by this date, please enter your current working title and the final title can be updated later)
• Thesis Submission Deadline: May 9, 2025
• Last day of work in the lab: on or before May 28, 2025. If you plan to end your RA appointment earlier than May 28th, please contact Jennifer to review your timeline.
• Your degree will officially be conferred by MIT on May 29, 2025

Scheduling your Thesis Defense

All PhD candidates must have a Thesis Defense. As soon as your defense is finalized, please email the Chemistry Education Office with the date, time, location, and thesis title . Thesis defenses are strongly encouraged to be in-person.  If there are questions or concerns about an in-person defense, please reach out to Jennifer Weisman. When thesis defenses are on campus, we recommend reserving a room once the defense date is finalized, student can reserve department rooms through the online scheduling system or request a classroom via this form .

Degree candidates should provide their advisor with a copy of the thesis at least two weeks before the defense and provide their thesis committee chair and member with a copy at least one week before the defense. However, degree candidates should talk with their advisor, committee chair, and committee member to find out if they need the thesis further in advance or if there are preferred formats. Degree candidates should allow time in between their thesis defense and the submission deadline to make edits and submit the final copies.

Please note that most receiving a PhD degree are required to present a seminar as part of the thesis defense. This seminar is open to the department. The degree candidate is responsible for providing the Chemistry Education Office with information about their thesis defense at least two weeks ahead of time. Following the seminar, the candidate will meet privately with the thesis committee.

Thesis Formatting

The Institute has very specific requirements for thesis preparation, which were updated in November 2022. Specifications for Thesis Preparation is available on the library’s website and should be read very carefully. The MIT Thesis FAQ may answer additional questions and a helpful checklist is also provided. The specifications also include information about copyright and use of previously published material in a thesis . Do  not  rely on any templates or prior theses from your research group – they may not reflect the most current guidelines. We have highlighted some especially important points below.

Font & Spacing

Title page & committee signature page.

• The title page of the first copy will be digitally signed by the author, advisor, and Professor Adam Willard. The title page should contain the title, name of the author, previous degrees, the degree(s) to be awarded at MIT, the date the degree(s) will be conferred (May, September, or February only), copyright notice, and appropriate names and signatures. Degrees are awarded in Chemistry, regardless of your specific research area. Regardless of when you defend or submit your thesis, the date of degree conferral must be May/June, September, or February.
• As noted above, the title page will be signed by you, your advisor, and Professor Willard. You do not need to have Professor Willard digitally sign the thesis before you submit it, we will arrange to have him sign it. If your advisor has a title (ex., Firmenich Professor of Chemistry) it should also be included under their name. If you are not sure if they have a title, you can consult the Faculty Directory . Professor Willard should have the following listed under his name, on two separate lines: Professor of Chemistry; Graduate Officer
• Each student should place the appropriate copyright notice on the thesis title page. Copyright notice consists of four elements: the symbol “c” with a circle around it © and/or the word “copyright”; the year of publication (the year in which the degree is to be awarded); the name of the copyright owner; the words “All rights reserved” or your chosen Creative Commons license. All theses should have the following legend statement exactly: The author hereby grants to MIT a nonexclusive, worldwide, irrevocable, royalty-free license to exercise any and all rights under copyright, including to reproduce, preserve, distribute and publicly display copies of the thesis, or release the thesis under an open-access license. Please carefully review the copyright information to determine the appropriate copyright ownership.
• The date under Signature of Author should be the date the final thesis is signed and submitted to the department.
• The title page is always considered to be page 1, and every page must be included in the count regardless of whether a number would be physically printed on a page. We recommend that you do not include the page number on the title page.
• There is also a signature page that will be digitally signed by your entire thesis committee. Your advisor will digitally sign your thesis twice, on the title page and signature page. The signature page is right after the title page.
• More details about digital signatures are provided below.

Table of Contents

Final thesis submission, general submission process.

Please carefully review the details below, including the file naming format . There are two steps to the final submissions process:

1. Submit the following documents to the Department of Chemistry:

• An electronic copy of your thesis in PDF/A-1 format (with no signatures)
• A PDF of the digitally signed title page and committee signature page (using DocuSign to obtain signatures)

Please send an email to your advisor, Jennifer Weisman, and William McCoy, which includes the 2 PDFs above and the following text:

“Dear Professor/Dr X: Attached is the final version of my thesis. Please use reply-all to this message to indicate your acceptance of my thesis document and your recommendation for certification by my department.”

**Note: if your thesis document is too large to send via email, your email can include a link to access the document via Dropbox, Google Drive, etc.**

2. Submit your thesis information to MIT Libraries here . Choose to opt-in or opt-out of ProQuest license and publication.  Include the same copyright and license information that is on your thesis title page. Note: this does not involve submitting your actual thesis.

Details for Thesis Submission Process

• After the defense, the student and thesis committee reach agreement on the final thesis document.
• Students should follow the format specifications as stated in the Specifications for Thesis Preparation . Do not print or physically sign pages.
• Students will have the thesis signed electronically through DocuSign. This process is described in detail in the section below.
• The title page is always considered to be page 1, and every page must be included in the count regardless of whether a number is physically printed on a page. The entire thesis (including title page, prefatory material, illustrations, and all text and appendices) must be paginated in one consecutive numbering sequence. Your committee signature page should be page 2. Please see the  Sample Title Page and committee signature page for reference.
• You will still include the title page and committee signature page in the full thesis PDF, they just won’t have any signatures.
• The digitally signed title page and committee signature pages should be in one PDF, separate from the thesis document. This avoids a DocuSign tag at the top of each page of the full thesis. Please use the following naming convention: authorLastName-kerb-degree-dept-year-sig.pdf (ex., montgomery-mssimon-phd-chemistry-2021-sig.pdf).
• Students should save their final thesis document as a PDF using the following file naming convention: authorLastName-kerb-degree-dept-year-thesis .pdf (ex., montgomery-mssimon-phd-chemistry-2021-thesis.pdf).
• Students should not deposit the PDF of their thesis via the Libraries Library’s voluntary submission portal.
• Please send an email to your advisor, Jennifer, and William which includes the final thesis document and file with the digitally signed title/committee signature pages with the following text:

Please also complete the MIT Doctoral Student Exit Survey and your Laboratory Safety Clearance Form .

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Required Signatures:

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• You do not need to have Adam Willard sign your title page, the Chemistry Education Office will take care of that
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Details about requesting a thesis hold are available here and the requests are made to different offices based on the type of request. Please note that planned or pending submissions to scholarly journals related to thesis work will not be considered for thesis holds.

Written notification of patent holds and other restrictions must reach the MIT Libraries before the thesis in question is received by the MIT Libraries. Theses will not be available to the public prior to being published by the MIT Libraries. The Libraries may begin publishing theses in DSpace@MIT one month and one week from the last day of classes.

Graduate Student Exit Interviews

In order to best serve the educational, scientific, and social needs of graduate students in the Chemistry Department, it is critically important that Departmental leadership be appropriately informed of issues of importance to graduate students, ideally on an ongoing basis. Graduate student exit interviews provide information that alert the Department to acute issues that affect graduate students and provide data for longitudinal assessments of graduate student experience within the program.Graduate exit interviews are administered to all graduate students departing the Chemistry Department. The exit interview applies equally to graduate students departing with completed degrees (Ph.D. and M.S.) and without degrees.

• Graduating students will be sent a list of interview questions by the Chemistry Education Office when the student joins the degree list. Instructions about scheduling a time for the in-person or virtual discussion will be included with other informational correspondence from the Chemistry Education Office regarding degree completion. Graduating students will perform their exit interview after the thesis defense so as to avoid making the interview an additional burden.
• For students departing the program without a degree, the interview questions and instructions for scheduling an in-person discussion will be sent by the Chemistry Education Office at the point in time that a date for termination of their appointment in Chemistry is determined.
• For the majority of departing students, this interview coincides with the end of the semester, but a rolling schedule of surveys is anticipated.

Postdoctoral/Research Specialist Appointments

If you plan to transition to a postdoctoral/research specialist appointment within the Department of Chemistry at MIT, please contact Jennifer Weisman and  Chemistry HR as soon as possible. Your final signed thesis must be submitted before a postdoc appointment can start. If you are an international student, it is extremely important that you start this process early to allow sufficient timing for visa processing. In addition to talking with Jennifer and HR, please consult with the International Students Office .

Theory and Computation

Theory and Computation are crucial parts of modern chemical research since they drive and stimulate investigations by proposing testable hypotheses, as well as providing explanations for chemical observations in terms of fundamental principles.

The Department of Chemistry at Rice University is home to a very strong and diverse group of theoretical and computational scientists, working on different aspects of chemical investigations. Part of the theoretical activities focus on the development of novel methods for electronic structure calculations , especially for the most challenging systems with strong correlation, and on applications of quantum mechanical calculations for predicting properties of molecules and materials with importance for energy and for the environment. Other activities aim at the elucidation of the fundamental molecular-level origins of chemical behavior in condensed phases, such as the impact of solvent on the self-assembly of natural and synthetic molecular systems.

The presence of the Center for Theoretical Biological Physics (CTBP) makes Rice a premier location for theoretical studies focused on the understanding of processes in living systems. Several groups in Chemistry work on the development and application of novel theoretical and computational methods to tackle various complex biological systems. New statistical mechanics and data-driven approaches are developed to study macromolecular and soft matter systems, to bridge the molecular and cellular scales in biological processes.

Examples of the problems under investigation include the study of how chromosomes fold, the molecular basis of neural function and memory, the molecular mechanisms of transport in cells, the dynamics of cancer development, and the role of protein-DNA interactions in governing cellular processes.

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Sustainable Food Technology

Computational modeling for the enhancement of thermosonicated sohphie ( myrica esculenta ) fruit juice quality using artificial neural networks (ann) coupled with a genetic algorithm †.

* Corresponding authors

a Department of Food Engineering & Technology, Central Institute of Technology, Deemed to be University, Kokrajhar, B.T.R., Assam, India E-mail: [email protected] Tel: +91-7002909335

This study investigated the impact of thermosonication on enhancing the nutritional characteristics of juice derived from Sohphie ( Myrica esculenta ) fruits. This investigation introduces an innovative approach utilizing artificial neural networks (ANNs) for the multifaceted optimization of the juice extraction process. Specifically, we focused on determining the most effective extraction parameters for thermosonication, including amplitude (30%, 40%, and 50%), treatment time (15, 30, 45, and 60 min) and temperature (30 °C, 40 °C, and 50 °C). The primary objective of this approach was to augment the nutritional and microbiological properties of Sohphie juice by improving its quality attributes such as ascorbic acid (AA) content, anti-oxidant activity (AOA), total anthocyanin content (TAC), total carotenoid content (TCC), total flavonoid content (TFC), total phenolic content (TPC), total viable count (TVC), and yeast and mould count (YMC). The maximum levels of AA (58.74 ± 3.56 mg/100 mL), AOA (66.11% ± 3.92%), TAC (48.50 ± 4.57 μg mL −1 ), TCC (133.60 ± 5.17 βCE μg mL −1 ), TFC (55.49 ± 3.86 mg quercetin equivalents (QE) per mL), TPC (78.94 ± 4.84 mg gallic acid equivalents (GAE) per mL), TVC (2.44 ± 0.23 log CFU mL −1 ) and YMC (1.01 ± 0.11 log CFU mL −1 ) were obtained in thermosonicated Sohphie juices (TSSJ) under optimal conditions. This study highlights that artificial neural networks (ANNs) coupled with a genetic algorithm (GA) are a beneficial resource for forecasting the extraction efficiency of Sohphie fruit juice (SJ) and suggests that employing thermosonication as a preservation method for SJ can potentially replace traditional thermal pasteurization. This strategy has the potential to reduce or prevent quality deterioration while enhancing the functionality of the juice.

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Computational modeling for the enhancement of thermosonicated Sohphie ( Myrica esculenta ) fruit juice quality using artificial neural networks (ANN) coupled with a genetic algorithm

P. Das, P. K. Nayak and R. K. Kesavan, Sustainable Food Technol. , 2024, Advance Article , DOI: 10.1039/D4FB00004H

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Image caption: Clockwise from left: Shubhayu Bhattacharyay, Min Jae Kim, James Occean, and Michael Xie

Two Johns Hopkins alumni, two graduate students named Paul and Daisy Soros Fellows

They are among 30 recipients of the fellowships, which honor immigrants and children of immigrants with exceptional potential to make a difference in their fields.

By Aleyna Rentz

Four Johns Hopkins affiliates have been awarded the Paul and Daisy Soros Fellowships for New Americans . One of the most competitive scholarships in the United States, the Soros Fellowship honors the contributions of immigrants and children of immigrants to the United States. This year, 30 fellows were chosen from over 2,300 applicants. Fellows are awarded up $90,000 in financial support and are chosen for their potential to make significant contributions to their academic field.

This year's awardees from Johns Hopkins are Shubhayu Bhattacharyay, Engr '20; Min Jae Kim, Engr '22; James Occean, who is pursuing a master's degree in bioinformatics; and Michael E. Xie, who is pursuing an MD/PhD in the Medical Scientist Training Program.

Shubhayu Bhattacharyay, Engr '20

Shubhayu Bhattacharyay was born in Kolkata, India, and spent his early childhood in Thailand and Vietnam before settling in the South Bay of Los Angeles. At Johns Hopkins University, Bhattacharyay double majored in biomedical engineering and applied mathematics and statistics with a minor in Spanish. He was supported by the Milken Scholars Program and graduated with full departmental and Tau Beta Pi honors. As an undergraduate, Bhattacharyay founded Auditus Technologies, a company inventing individualizable, accessible hearing devices for adults living with dementia.

Bhattacharyay started to consider a medical career in the summer after his first year at Hopkins, when he met traumatic brain injury (TBI) survivors participating in a brain-computer interface study. Their stories motivated Bhattacharyay to think of ways his interest in computational neuroscience might contribute towards an improved quality of life after TBI. Mentored by Robert Stevens , director of the Johns Hopkins Division of Informatics, Integration, and Innovation and an associate professor of anesthesiology and critical care medicine, Bhattacharyay invented and published results from the first computational bedside system to sense and classify motor function in TBI patients in the intensive care unit.

In 2020, Bhattacharyay received a Gates Cambridge Scholarship to pursue a PhD in clinical neurosciences at the University of Cambridge under the supervision of professors Ari Ercole and David Menon. For his thesis, Bhattacharyay developed artificial intelligence methods which improve the detail of information provided for prognostic counseling and suggest individually optimized treatment plans during the ICU management of TBI. His work has generated publications in leading digital health and neurotrauma journals, open access software packages, and invited talks at international conferences. During his graduate studies, Bhattacharyay volunteered at Headway Cambridge and Peterborough, a charity-run rehabilitation center for acquired brain injury survivors, where he helped start an evidence-based program for building psychological resilience during the COVID-19 pandemic.

Bhattacharyay is currently pursuing an MD at Harvard Medical School with aspirations of becoming a physician-engineer in neurocritical or neurosurgical care. At Harvard, he is researching sources of bias in medical AI to protect patient safety and equity in the clinical deployment of decision support systems for TBI care. Bhattacharyay's mission is to enhance the precision and global accessibility of TBI care with big data.

Min Jae Kim, Engr '22

Min Jae immigrated from Korea to Fairfax, Virginia, when he was 14. He completed his undergraduate education at Johns Hopkins University in biomedical engineering and neuroscience.

As a college student, Kim became interested in studying underlying brain circuit dynamics and how selectively intervening in this circuitry through neuromodulatory therapies can improve clinical outcomes in movement disorders and epilepsy. He worked closely with Kelly Mills , director of the Movement Disorders Division and an associate professor of neurology at Johns Hopkins, to identify neural circuitry associated with cognitive impairment in patients with Parkinson's disease after deep brain stimulation. Additionally, he collaborated with Johns Hopkins neurologist Joon-Yi Kang and neurosurgeon William Stanley Anderson to investigate radiographic markers and circuits to enhance seizure freedom rates for epilepsy patients undergoing minimally invasive epilepsy surgery. From this work, Kim has held a patent as a lead inventor and was named a Barry Goldwater Scholar in 2021 .

After completing his undergraduate degree, Kim pursued additional training in understanding neural circuitry in movement disorders and neuropsychiatric disorders with Andreas Horn at Network Stimulation Laboratory and Harvard Medical School before beginning his MD/PhD training at the University of Pennsylvania. Throughout his training, Kim's goal has been to study circuit-level pathophysiology in neurological disorders and translate his research findings to revolutionize the clinical landscape of neuromodulation. He is currently investigating novel methods to optimize neuromodulatory therapies across numerous neurological and neuropsychiatric disorders at Penn Medicine and Children's Hospital of Philadelphia alongside multidisciplinary research and clinical faculty members, including professors Casey Halpern, Kathryn Davis, Benjamin Kennedy, Han-Chiao Isaac Chen, and Iahn Cajigas.

Kim has published more than 18 papers in many reputable journals such as Biological Psychiatry , Epilepsia , Neurosurgery , and Brain Stimulation . His research works have been recognized by both national and international organizations such as the American Epilepsy Society, International Parkinson and Movement Disorder Society, and the Congress of Neurological Surgeons. As a future neurosurgeon-scientist, he aims to develop next-generation neuromodulatory therapeutics to repair neurophysiological and network dysfunctions in neurological disorders.

James Occean

James Occean emigrated from Haiti to the U.S. at the age of 10. He later pursued a bachelor of science degree in biomedical sciences at the University of South Florida as a first-generation college student. Under the mentorship of Abraham Salinas-Miranda and Nicholas Thomas, he conducted epidemiological research to identify predictors and risk factors for intimate partner violence among women in his native country, Haiti. This effort culminated in James' first lead-author publication in the Journal of Interpersonal Violence. James then expanded his research into the biological sciences to understand how trauma exposure increases susceptibility to psychiatric disorders, a phenomenon typically observed in trauma-exposed women in Haiti. He joined Monica Uddin's lab and studied genetic and epigenetic mechanisms that underlie PTSD. His first-author publication in Psychiatry Research revealed that DNA methylation at a stress-sensitive gene influences the likelihood of developing PTSD after experiencing certain traumas.

After completing his undergraduate studies, James received the post-baccalaureate IRTA fellowship from the National Institute on Aging, National Institutes of Health. In Payel Sen's lab, he investigated how changes in epigenetic modifications and chromatin drive mammalian aging and related decline. During his two years in the Sen lab, James led and contributed to several peer-reviewed publications, secured over $140,000 in research grants for his work on DNA hydroxymethylation, and received the Early Career Scholar award from the American Aging Association.

Following his fellowship, James on track to earn his master's in bioinformatics at Johns Hopkins University in May. Concurrently, he works as a data scientist at Personal Genome Diagnostics within Labcorp Oncology, where he actively contributes to the verification and validation of noninvasive diagnostic assays designed to detect cancer-related and clinically relevant genetic alterations.

This fall, he will begin his PhD in Cancer Biology at Stanford. There, he plans to explore the genetic and epigenetic mechanisms driving tumor initiation, progression, and treatment resistance. His goal is to use this research to develop noninvasive cancer technologies and identify potential therapeutic targets.

Michael E. Xie

Michael E. Xie was born in New Jersey to immigrants from China, who came to the United States to pursue educational opportunities. As a child, Xie spent time living with his extended family in Jiangxi and Zhejiang provinces. Xie graduated from Harvard University summa cum laude and Phi Beta Kappa with a bachelor's degree in chemistry and physics and concurrent master's degree in statistics. As an undergraduate, he conducted research with Adam Cohen and developed an interest in neuroscience. In the lab, Xie was captivated by the modern ability to record detailed electrical signals from many individual neurons simultaneously, and he collaborated with Liam Paninski's group at Columbia University to develop new statistical tools that enable accurate interpretation of such recordings. His research resulted in a first-author publication in Cell Reports as well as co-authored publications in Nature and Cell . His undergraduate thesis also won a Thomas Temple Hoopes Prize from Harvard.

Currently, Xie is pursuing an MD/PhD in the Medical Scientist Training Program at Johns Hopkins University School of Medicine and Department of Biomedical Engineering and anticipates earning his degree in 2028. His PhD research, co-advised by Karel Svoboda and Adam Charles , uses novel neural recording techniques to examine the fundamental—but unanswered—question of what computations the individual neurons that make up the living brain can perform. With these insights, Xie hopes to build improved computational models of the brain that can help us understand how cognitive function may deteriorate with neuropsychiatric or neurodegenerative disease. Xie also leads a neurosurgery research project in the lab of Risheng Xu , assistant director, of the neurosurgery residency program, building deep learning models to improve patient outcomes.

To learn more about applying for the Soros Fellowship and other scholarships, visit the university's National Fellowship Program website .

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Tagged alumni , fellowships , graduate students

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