theoretical chemistry phd programs

Best Theoretical Chemistry Programs

Ranked in 2023, part of Best Science Schools

Theoretical chemistry involves understanding principles

Theoretical chemistry involves understanding principles of physics and mathematics to test and predict chemical properties, behaviors and reactions. These are the best science schools for theoretical chemistry. Read the methodology »

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Theoretical Chemistry

Theoretical chemistry extends our ability to study chemical systems by examining the fundamental origins of reactivity, electronic behavior, and complex organization. By developing and applying novel computational and analytical techniques, we push the frontiers of statistical mechanics, electronic structure, chemical dynamics, and emergent properties in chemistry, materials science, and biophysics.

Students, postdocs, and faculty collaborate to explore new ways of uncovering the basic principles that govern the behavior of complex chemical, material, and biophysical systems. Theoretical tools emerging from our research groups provide a foundation for the next generation of chemists to tackle both core and interdisciplinary problems in the physical, biological, and materials sciences. The University of Chicago provides a rich and interactive environment for ideas to be shared across disciplines.

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Theoretical Chemistry

CREATING AND ADVANCING COMPUTATIONAL METHODOLOGIES TO MODEL MOLECULAR INTERACTIONS AND REACTIVITIES, FROM SIMPLE MOLECULES TO COMPLEX ASSEMBLIES AND NON-EQUILIBRIUM STATES

Stanford chemists are advancing models and computational techniques that allow unprecedented atomistic simulations of molecular behavior, from the simplest of atomic species to molecular dynamics in complex living systems. These collective technologies allow us to address molecular behaviors too complex for experimental methods, and at the same time inform new experimental directions while also identifying new chemical reactivities and reactions.

Structure, Function and Reactivity

New methods that predict and explain how atoms move in molecules  are providing a basis for both understanding the behavior of existing molecules and designing new ones. Associated approaches to interactive molecular simulation include a virtual reality based molecular modeling kit that fully understands quantum dynamics, exploiting efficient new methods for solving quantum mechanical problems quickly, using a combination of physical/chemical insights and commodity videogaming hardware.

An alternative approach combines experimental and theoretical techniques to  explore the electronic structure of transition metal complexes and its contribution to reactivity . This work employs spectroscopy and electronic structure methods to examine the electronic and geometric structures of transition metal sites in enzymes and catalysts, and relationships of those structures to reactivity and function.

Molecular Mechanics

A range of theoretical approaches, molecular mechanics and  ab initio  simulations are applied to explore problems at the  interface of quantum and statistical mechanics , including theories of hydrogen bonding, the interplay between structure and dynamics, systems with multiple time and length-scales, and quantum mechanical effects. Particular current interests include proton and electron transfer in materials and enzymatic systems, atmospheric isotope separation, and controlling the control of catalytic chemical reactivity in heterogeneous environments.

Biophysical Self-Assembly

With an approach grounded in  equilibrium and nonequilibrium statistical mechanics , we study the self-organization of biological materials using a combination of theoretical analysis, computational modeling, and machine learning techniques. Currently, we are focused on controlling self-assembly in nonequilibrium environments, self-organization of polyelectrolyte nanoparticles for encapsulation, and the biogenesis of bacterial microcompartments. 

Associated Faculty

Thomas Markland

Todd Martinez

Grant M. Rotskoff

Edward I. Solomon

Paul Wender

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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.

Discover Life in Dallas

Get to know the city of Dallas through our guide and learn what it is like to live, work, eat, study, and relax here while completing your graduate degree at SMU.

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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. 

Get To Know the Moody School of Graduate and Advanced Studies

Access this guide to d iscover world-changing research, competitive funding, & professional and community engagement at SMU.

Learn More About the $100 Million Gift from the Moody Foundation

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.

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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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The power of modern computation allows us to decipher the mysteries of how molecules behave. Theory and simulation allow us to harness huge amounts of data collected on chemical, biological and physical systems and build predictive models. Computational chemists apply these models to design new materials, cure human disease and preserve our environment.

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Theoretical chemists use basic principles to understand an array of physical and biological phenomena. Research programs take advantage of computational tools and simulations to understand important processes. Theoretical chemistry research in the department ranges from investigation of electron transfer events to particle packing to understanding hydrodynamical fluctuations in biological systems.

Faculty Working in Theoretical Chemistry

Roberto car.

Sharon Hammes-Schiffer

William m. jacobs, herschel rabitz, gregory scholes, annabella selloni, joseph subotnik, salvatore torquato.

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Theoretical Chemistry

Theoretical chemistry at Harvard covers a broad range of topics from electronic structure theory to protein folding, and brings chemical principles to bear on disciplines not traditionally associated with chemistry, such as evolution and quantum information.

Theoretical Chemistry Faculty

Eric Heller

Martin Karplus

Eugene I. Shakhnovich

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• Theoretical and Computational Chemistry

This track emphasizes the development of new theoretical methods and simulation approaches for application to current chemistry and biochemistry problems. Over the past decade, theoretical chemistry and computational chemistry have undergone a revolution triggered by the advent of new theories/algorithms and high-performance supercomputers, making possible the study of increasingly large and complex systems. Current research at UCSD covers a broad range of topics that include quantum-mechanical methodologies for energy and electron transport, non-equilibrium statistical mechanics, theoretical and computational approaches for biomolecular simulations, drug discovery, protein-protein interaction networks, carbon capture and hydrogen storage in porous materials, theoretical geochemistry, computational modeling of heterogeneous chemistry relevant to climate and the environment, electronic structure calculations of organic, inorganic and organometallic complexes, and magnetic and transport properties of metal-organic frameworks.

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Theoretical

Theoretical chemistry is the examination of the structural and dynamic properties of molecules and molecular materials using the tools of quantum chemistry, equilibrium and nonequilibrium statistical mechanics and dynamics. Molecular orbital calculations applied to organic and inorganic molecules, solids and surfaces have illuminated profound connections between inorganic and organic chemistry and solid-state physics. 

Statistical mechanical studies of phase transitions, critical phenomena, and interfaces are yielding a fundamental understanding of porous media, microemulsions and polymer solutions. Investigations of energy flow in vibrationally excited molecules contribute to a microscopic understanding of chemical reactivity. Important advances have been made in predicting the structure and dynamics of biomolecules, simulating and interpreting spectroscopic lineshapes, assessing traditional models of chemical kinetics and predicting chemical reactivity by ab initio methods.

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All research areas

SMU is the first university to offer a dedicated direct bachelors-to-Ph.D. degree program in theoretical and computational chemistry based on a four-year (66 credit hour) curriculum.

Theoretical Chemistry comprises several disciplines such as quantum chemistry, reaction dynamics, molecular mechanics and molecular dynamics, molecular modeling, statistical mechanics and quantum statistics, synergetics (nonlinear thermodynamics), etc. Among these disciplines, quantum chemistry is by far the strongest field as is documented by hundreds of investigations and research projects carried out every year.

Although very often the terms theoretical chemistry and computational chemistry are synonymously used, both fields are not identical. In general, a discipline of theoretical chemistry such as synergetics is not necessarily considered a part of computational chemistry, whereas on the other hand, fields such as chemometrics, neural networks or computer-assisted synthesis clearly belong to computational chemistry rather than theoretical chemistry.

Research of the Computational and Theoretical Chemistry Group (CATCO) used to focus on quantum chemistry and Reaction Dynamics. However, in recent years, molecular modeling of larger molecules has become also important. Research at CATCO has moved from the small-molecule world into the large-molecule world, concentrating now more on biomolecules, engaging in drug design, and introducing computational nanotechnology. For additional details on CATCO research, see smu.edu/CATCO .

Admission Requirements

In addition to meeting the general requirements described under Dedman College: Admission    in the General Information    section of this catalog, applicants are required to take the GRE general graduate school admission test. Applicants who do not speak English as their native language are required to supply scores on the TOEFL English language proficiency test or the IELTS English competency test. Three letters of recommendation are required.

Financial aid is available in the form of teaching/research assistantships, which include the waiver of tuition and fees.

Degree Requirements

Core courses (19 credit hours).

• CHEM 6115 - Theory of the Chemical Bonds
• CHEM 6125 - Symmetry and Group Theory in Chemistry
• CHEM 6225 - Chemical Communications in Computational Chemistry
• CHEM 6325 - Introduction to Ab Initio Calculations: Hartree-Fock Theory
• CHEM 6326 - Density Functional Theory - Methodology and Application
• CHEM 6341 - Advanced Models and Concepts in Chemistry
• CHEM 6343 - Advanced Computational Chemistry
• CHEM 6344 - Computer-Assisted Drug Design: Fundamentals and Applications

Elective or Special Topics Courses (6 Credit Hours)

Two courses chosen with the consent of adviser:

• CHEM 6345 - Going Beyond Hartree-Fock: Electron Correlation Methods
• CHEM 6346 - Calculation of Molecular Properties
• CHEM 6348 - Statistical Molecular Thermodynamics
• CSE 5333 - Quantifying the World
• CSE 5345 - Advanced Application Programming

Instructional Training - Mandatory Teaching Assistantship (2 Credit Hours)

• CHEM 7111 - Teaching Practicum I
• CHEM 7112 - Teaching Practicum II

Additional Requirements (7 Credit Hours)

• CHEM 6120 - Current Topics in Research (3 credit hours, taken pass/fail)
• CHEM 6121 - Current Topics in Research (3 credit hours, taken pass/fail)
• CHEM 7122 - Professional Meeting Oral Presentation

Research Courses (18 Credit Hours)

• CHEM 7151 - Research
• CHEM 7251 - Research (8 credit hours)
• CHEM 7351 - Research (9 credit hours)

Candidacy (2 Credit Hours)

For admission to candidacy for the Ph.D. degree, the student must pass the following additional qualifying requirements:

• CHEM 7233 - Research Synopsis and Objectives     
• Written summary of already published paper(s) or a summary of research results to be published and evaluated by a faculty committee
• Oral presentation of the summary and discussion of the future plans of the dissertation research program in front of a faculty committee
• Attendance at the CATCO group meetings including oral presentations of research progress in new topics in the field
• Attendance at the annual CATCO workshop (second week in December)
• Training in the use of modern computational chemistry packages and successful completion of all workshop exercises and a workshop exam
• Poster presentation at SMU’s annual Research Day

Defense of Thesis (12 Credit Hours)

Each student must complete a significant body of research, write a dissertation ( CHEM 8698    - CHEM 8699   ) summarizing the published work (at least five peer-refereed articles are recommended), orally present this work before the department, and defend this work in front of a faculty committee.

Note: CATCO seniors (i.e. research professors and postdoctoral research fellows within CATCO) meet at the end of each fall and spring semester to evaluate each student’s progress.  Students will be informed of their progress in writing.

Total: 66 Credit Hours

Chemistry PhD

The Chemistry PhD program is designed towards developing the ability to do creative scientific research. Accordingly, the single most important facet of the curriculum for an individual is his or her own research project. In keeping with the goal of fostering an atmosphere of scholarly, independent study, formal course requirements are minimal and vary among disciplines. Advisers tailor course requirements to best prepare the student for the chosen research field.

The doctoral program includes the following concentrations, each of which has specific degree requirements:

• Physical Chemistry: In general, the Physical Chemistry Graduate Program encompasses experimental physical, analytical, nuclear, biophysical, and theoretical chemistry.
• Synthetic Chemistry: The Synthetic Chemistry Graduate Program includes emphases in preparation of organic or inorganic compounds, development of methods for their synthesis, and their characterization and use.
• Chemical Biology: The Chemical Biology Graduate Program covers research areas at the interface of chemistry and biology, ranging from the synthesis of bioactive materials to the characterization of living systems.

Contact Info

[email protected]

419 Latimer Hall

Berkeley, CA 94720

At a Glance

Department(s)

Admit Term(s)

Application Deadline

December 4, 2023

Degree Type(s)

Doctoral / PhD

Degree Awarded

GRE Requirements

Alternatively, use our A–Z index

Attend an open day

Discover more about postgraduate research

PhD Theoretical Chemistry / Overview

Year of entry: 2024

• View full page

The standard academic entry requirement for this PhD is an upper second-class (2:1) honours degree in a discipline directly relevant to the PhD (or international equivalent) OR any upper-second class (2:1) honours degree and a Master’s degree at merit in a discipline directly relevant to the PhD (or international equivalent).

Other combinations of qualifications and research or work experience may also be considered. Please contact the admissions team to check.

Full entry requirements

Apply online

In your application you’ll need to include:

• The name of this programme
• Your research project title (i.e. the advertised project name or proposed project name)or area of research
• Your proposed supervisor’s name
• If you already have funding or you wish to be considered for any of the available funding
• A supporting statement (see 'Advice to Applicants' for what to include)
• Details of your previous university level study
• Names and contact details of your two referees.

Find out how this programme aligns to the UN Sustainable Development Goals , including learning which relates to:

Goal 3: Good health and well-being

Goal 11: sustainable cities and communities, goal 12: responsible consumption and production, goal 15: life on land, programme options, programme description.

The Department of Chemistry offers research opportunities and projects in a wide range of research themes including biological chemistry and organic synthesis, computational and theoretical chemistry, materials chemistry, magnetic resonance and structural chemistry, radiochemistry and environmental chemistry, nanoscience, biochemistry, bioinformatics, biotechnology, genetics, gene expression, molecular biology, microbiology, structural biology, neuroscience, pharmacology, toxicology and biomolecular sciences.

The department boasts state-of-the-art facilties including new laboratories and equipment, and first-rate spectroscopic services support with each researcher supported by at least one supervisor and an advisor with pastoral responsibility.

For entry in the academic year beginning September 2024, the tuition fees are as follows:

• PhD (full-time) UK students (per annum): Band A £4,786; Band B £7,000; Band C £10,000; Band D £14,500; Band E £24,500 International, including EU, students (per annum): Band A £28,000; Band B £30,000; Band C £35,500; Band D £43,000; Band E £57,000
• PhD (part-time) UK students (per annum): Band A £2393; Band B £3,500; Band C £5,000; Band D £7,250; Band E 12,250 International, including EU, students (per annum): Band A £14,000; Band B £15,000; Band C £17,750; Band D £21,500; Band E £28,500

Further information for EU students can be found on our dedicated EU page.

The programme fee will vary depending on the cost of running the project. Fees quoted are fully inclusive and, therefore, you will not be required to pay any additional bench fees or administration costs.

All fees for entry will be subject to yearly review and incremental rises per annum are also likely over the duration of the course for Home students (fees are typically fixed for International students, for the course duration at the year of entry). For general fees information please visit the postgraduate fees page .

Always contact the Admissions team if you are unsure which fees apply to your project.

Scholarships/sponsorships

There are a range of scholarships, studentships and awards at university, faculty and department level to support both UK and overseas postgraduate researchers.

To be considered for many of our scholarships, you’ll need to be nominated by your proposed supervisor. Therefore, we’d highly recommend you discuss potential sources of funding with your supervisor first, so they can advise on your suitability and make sure you meet nomination deadlines.

For more information about our scholarships, visit our funding page or use our funding database to search for scholarships, studentships and awards you may be eligible for.

UN Sustainable Development Goals

The 17 United Nations Sustainable Development Goals (SDGs) are the world's call to action on the most pressing challenges facing humanity. At The University of Manchester, we address the SDGs through our research and particularly in partnership with our students.

Led by our innovative research, our teaching ensures that all our graduates are empowered, inspired and equipped to address the key socio-political and environmental challenges facing the world.

To illustrate how our teaching will empower you as a change maker, we've highlighted the key SDGs that our programmes address.

Ensure healthy lives and promote well-being for all at all ages

Make cities and human settlements inclusive, safe, resilient and sustainable

Ensure sustainable consumption and production patterns

Protect, restore and promote sustainable use of terrestrial ecosystems, sustainably manage forests, combat desertification, and halt and reverse land degradation and halt biodiversity loss

Contact details

Our internationally-renowned expertise across the School of Natural Sciences informs research led teaching with strong collaboration across disciplines, unlocking new and exciting fields and translating science into reality.  Our multidisciplinary learning and research activities advance the boundaries of science for the wider benefit of society, inspiring students to promote positive change through educating future leaders in the true fundamentals of science. Find out more about Science and Engineering at Manchester .

Programmes in related subject areas

Use the links below to view lists of programmes in related subject areas.

Regulated by the Office for Students

The University of Manchester is regulated by the Office for Students (OfS). The OfS aims to help students succeed in Higher Education by ensuring they receive excellent information and guidance, get high quality education that prepares them for the future and by protecting their interests. More information can be found at the OfS website .

You can find regulations and policies relating to student life at The University of Manchester, including our Degree Regulations and Complaints Procedure, on our regulations website .

• College of Arts & Sciences
• Graduate Division
• College of Liberal and Professional Studies

• PhD Program

Chemistry PhD Program

The University of Pennsylvania is an internationally renowned research institution that attracts the best students from the United States and around the globe. The Graduate Program is designed for students who wish to earn a Ph.D. in Chemistry while undertaking cutting edge research. The program provides students with the necessary theoretical background and hands-on training to become independent and highly successful scientists.  Graduate students achieve mastery of advanced chemistry topics through courses in different subdisciplines. Broad exposure to current research also occurs via four weekly departmental seminar programs and many interdisciplinary, university-wide lecture series.

Currently, faculty, students, and postdoctoral associates in Chemistry work in the fields of bioinorganic chemistry, bioorganic chemistry, chemical biology, biophysical chemistry, bioinformatics, materials science, laser chemistry, health related chemistry, structural and dynamical studies of biological systems, X-ray scattering/diffraction, NMR spectroscopy, applications of computing and computer graphics, as well as investigations of chemical communication and hormone-receptor interactions. Many research groups combine different techniques to explore frontier areas, such as nanomaterials applied to biology, photoactive biomolecules, and single-molecule imaging. Novel synthetic procedures are under constant development for targets ranging from super-emissive nanoparticles to highly specialized drug molecules and giant dendrimers, which are being explored, for example, as drug-delivery systems. The Research Facilities in the Department of Chemistry provide a strong technology base to enable the highest level of innovation. Graduate students are a driving, integral force at Penn Chemistry.

Theoretical chemistry

Charge into water triggered by a quick light pulse.

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In memoriam: Phillip Geissler (1974-2022)

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How do nanoparticles grow? Atomic-scale movie upends 100-year-old theory

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Beloved colleague Andrew Streitwieser has passed away

Portrait of Andrew Streitwieser in his office, 1970s. (Photo Dennis Galloway)

We are sorry to share the sad news that Andy Streitwieser, beloved colleague and professor emeritus of chemistry, passed away on February 23, 2022 at the age of 94.

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Rethinking the Tree of Life with new tools

Finding Archaea: Archaeans inhabit some of the most extreme environments on Earth. Woese and Fox’s genetic analysis led them to redraw the Tree of Life, incorporating this third domain. (Photo: Morning Glory Pool, Yellowstone National Park; Jim Peaco; March 2015; Catalog #20008d.) ...

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What happens when your discovery becomes personal?

Until this year Robert Harris and Robert Bergman have been esteemed colleagues at the College. Recently however, when they were at an event discussing an interview Bergman had done with Professor William Lester, they made a very interesting personal discovery. Their lives had more than crossed as children living in Chicago’s Hyde Park. In fact, they had lived about 100 yards from each other across an alleyway.

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• CORRESPONDENCE
• 02 April 2024

How can we make PhD training fit for the modern world? Broaden its philosophical foundations

• Ganesh Alagarasan 0

Indian Institute of Science Education and Research, Tirupati, India.

You can also search for this author in PubMed   Google Scholar

You have highlighted how PhD training assessment has stagnated, despite evolving educational methodologies (see Nature 613 , 414 (2023) and Nature 627 , 244; 2024 ). In particular, you note the mismatch between the current PhD journey and the multifaceted demands of modern research and societal challenges.

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Nature 628 , 36 (2024)

doi: https://doi.org/10.1038/d41586-024-00969-x

Competing Interests

The author declares no competing interests.

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