Before introducing some of the theoretical chemists I have not yet mentioned, I want to bring your attention to a wonderful web site that tells about the women who are working in the areas of theoretical and computational chemistry. I urge you to take a look at this excpetional resource.

The field of theoretical chemistry continues to advance and many new young scholars are making important contributions. In this section, I try to highlight some of these people who have joined the ranks of independent theoretical chemists since about 2009 as well as others who have been active even earlier.

 

 

 

 

Professor Tom Miller, Cal Tech says this about his group’s research efforts.

Nature exhibits dynamics that span extraordinary ranges of space and time. In some cases, these dynamical hierarchies are well separated, simplifying their understanding and description. But chemistry and biology are replete with examples of dynamically coupled scales. Electron- and proton-transfer reactions couple intrinsically quantum-mechanical and classical-mechanical motions. Molecular motors convert atomic-scale reactions into nano-scale motion and work. And signaling pathways use molecular recognition processes to regulate activities at the cellular level. Understanding processes that bridge dynamical hierarchies is a fascinating and ongoing challenge. Our research focuses on the development of new theoretical methods to simulate and understand complex dynamics in chemistry and biology.

 

Professor Doug Tobias, U. Cal., Irvine

The Tobias group uses atomistic computer simulation techniques based on empirical and electronic structure-derived potentials to study the structure and dynamics of biological molecules and biomimetic materials, and aqueous and organic interfaces with air that are important in atmospheric chemical processes.  A substantial portion of our work is devoted to the development, implementation, and optimization of novel simulation methodology and analysis tools.

 

Professor Kieron Burke, U. Cal., Irvine

His group is one of the leaders in the on-going development of density functional theory. This is what they say about their research. We are a useless bunch of theoretical chemists and physicists devoted to applying density functional theory (DFT) whenever we see more than one particle (i.e. pretty much every aspect of the universe). Guided (=abused, cajoled, bribed) by Prof. Kieron Burke at UC Irvine, our current research interests include:

Semiclassical approximations
Plasma physics
Warm dense matter
Density functional theory
Machine learning
Strongly correlated systems
Molecular transport
Time-dependent DFT
etc., with applications in

Quantum chemistry
Nanoscience
Attosecond science
Condensed-matter physics
Atomic physics

Professor Filipp Furche, U. Cal., Irvine

We do more than run calculations; we develop and implement new electronic structure methods. The code we write usually becomes part of Turbomole, a suite of programs with thousands of users worldwide. To learn more about our work head on to our research page or browse our group publication list.

Because method development cannot be learned from books, we spend a lot of time working together and supporting one another. At the same time, most of us have our own pet projects. You can read more about these projects on our member pages. Our alumni move on to positions in large chemical companies or academia.

Scientific collaborations are important to us, whether inside the UCI Theoretical and Computational Chemistry Initiative, in the Department of Chemistry, or with groups throughout the world. We also participate in AirUCI, a multidisciplinary research institute dedicated to understanding and solving issues related to air pollution, climate change, water quality, and green technology.

Outside of quantum chemistry, we often appreciate the natural beauty around us by going on group hikes and camping trips. Pictures of some recent highlights (and low points) can be found on our activities page.

 

 

 

Professor Lyudmila Slipchenko, Purdue University, describes her research as follows.

 

The goal of our research is to understand the fundamental laws that control chemistry in the condensed phase, using quantum chemistry tools. The environment can affect chemical processes in different ways. For example, a solvent may completely change the character of the electronic states of a solute and create new, so called charge transfer-to-solvent states. On the other hand, the protein environment does not create new electronic states in the retinal chromophore in visual rhodopsin, but modifies the potential energy surfaces of the chromophore states and the coupling between them. You can find out more information on our research page.

 

Professor Adam Wasserman, Purdue University

 

Our main goal is to gain fundamental understanding regarding the role that electron-electron interactions play in chemistry, and to develop new theoretical tools that help guiding and interpreting experiments where electron correlations are essential. We work on extending the range of applicability of time-dependent density functional methods (TDDFT) to the calculation of energies and lifetimes of resonances, conductance through molecular wires, response of molecules to strong laser fields, and signatures of interaction-induced chaos. We are also interested in the foundations of chemical reactivity theory (CRT) and understanding the way in which classic chemical concepts like electronegativity and hardness emerge from basic quantum mechanics. Within the framework of TDDFT, we are exploring possible time-dependent extensions of CRT in order to study electron excitation processes at the femtosecond time-scale.

 

Professor Michael Galperin, U. C. San Diego

 

1. Transport in molecular junctions.
One of distinct features of molecules as compared e.g. to quantum dots is their flexibility, so that inelastic effects in transport through molecular devices is more pronounced. Currently inelastic quantum transport through tunneling junctions at resonance can be treated properly only in the weak electron-vibration coupling (when coupling to contacts is much stronger than interactions on the bridge). The other extreme is usually treated either within semi-classical (master equation) approaches or is based on scattering theory considerations. In the last case electron-vibration coupling can be taken into account exactly (or numerically exactly), but all junction related information (Fermi seas in the contacts and their influence on the bridge processes) is lost. We try to develop theoretical techniques to improve quality of calculations in the strongly correlated regime. The last is of particular importance for practical applications (molecular switches, memory, optoelectronic devices etc.)

2. Molecular spectroscopy at non-equilibrium.
Spectroscopy is done usually in the language of molecular states, while ab initio scheme treat transport mostly at the level of effective single-electron orbitals. The goal is development of theoretical tools for description of non-equilibrium molecular systems in the language of many-body states. Accomplishing this task will take into account state-specific molecular properties: change of electronic structure of the molecule upon oxidation/reduction or excitation by external field, charge specific frequencies of vibrations, anharmonicities and non-Born-Oppenheimer couplings. It will also make possible to introduce standard quantum chemistry methods into description of molecular transport, and will treat of non-equilibrium state of the molecule (e.g. transport) and its interaction with light on the same footing.

 

Professor Francesco Paesani, U. C. San Diego, gives the following description of his group’s research directions.

 

Our interests lie in investigating and characterizing physico-chemical processes at complex interfaces of relevance to the environment through theoretical and computational modeling.

 

Professor Ian Thorpe, U. Maryland, Baltimore County, says the following about his research.

 

My core interests are to understand the fundamental physical principles that govern the interplay between protein structure, function and dynamics. My objective is to study biological questions that have a tangible, positive impact on societal problems. Primary tools in this undertaking are theoretical and molecular simulation methods. I embrace a multidisciplinary approach to research and value collaborations with experimental groups.

 

Professor Oleg Prezhdo, Univ. of Rochester

 

The goal of Professor Prezhdo’s research is to obtain a molecular level theoretical understanding of chemical reactivity and energy transfer in complex condensed-phase chemical and biological environments. This requires the development of new theoretical and computational tools and the application of these tools to challenging chemical problems in direct connection to experiments.

 

Professor Xiaosong Li, Univ. of Washington

 

Research in the Li group focuses on developing and applying electronic structure theories and ab initio molecular dynamics for studying properties and reactions, in particular non-adiabatic reactions that take place in large systems, such as polymers, biomolecules, and clusters. Students will have a unique opportunity to participate in interdisciplinary research subjects.

 

 

 

 

Professor Joel Eaves, University of Colorado, gives the following brief highlights about his efforts.

Hotwired: Multiexciton dynamics in quantum nanostructures

Pushing electrons: Multielectron dynamics in the condensed phase

 

DNA in real life

 


Professor J. R. Schmidt, Wisconsin, tells us the following about his group’s efforts.

Theoretical and computational chemistry; the study of complex molecular systems, including metal-organic frameworks, catalytic systems, and a variety of other potential systems in both the solid and liquid phase, using a combination of atomistic simulation and electronic structure techniques; development of novel computational techniques and algorithms, including new quantum-mechanical/molecular-mechanical (QM/MM) methods and constrained density functional theory; examination of nuclear quantum effects (using path-integral techniques, etc.); non-adiabatic dynamics; and applications of graphics processors to electronic structure computation.

 

 

Professor Alán Aspuru-Guzik, Harvard University

 

Research of the Aspuru-Guzik group focuses on three areas of theoretical physical chemistry and its applications:

(1) the connections between quantum computation, quantum information and chemistry;
(2) theoretical studies of energy and charge transfer in renewable energy materials;
(3) methods development for electronic structure theory: first-principles methods, density functional theory, and quantum Monte Carlo.

His group has actually carried out optical quantum computing calculations on a molecule, and is working on extending the theory of DFT to “open” systems (i.e., systems that can dissipate)

 

Professor Carlos Simmerling, Stony Brook.

The Simmerling lab at Stony Brook University carries out research in the area of computational structural biology. In particular, the lab focuses on understanding how dynamic structural changes are involved in the behavior of biomolecules such as proteins and nucleic acids.

 

Professor Jin Wang, Stony Brook

 

Professor Anastassia Alexandrova, UCLA

The principal effort of our research program is on computational design and multi-scale description of new materials, starting from the electronic structure, and building up to the molecular and nano-levels. Specifically, we have two major focuses: novel artificial metallo-enzymes and metallo-cluster-enzymes based on physiological and non-physiological transition metals and main group elements; and bio-mimetic doped catalytic surfaces. This ambitious pursuit requires simulations of systems in their entirety, and we develop the necessary methodology and algorithms. On the macro-scale, modeling entails mixed quantum mechanical (QM) and molecular mechanical (MM) treatments, sometimes in conjunction with statistically averaged, ensemble descriptions. On the atomic scale, the interplay between molecular structure and underlying electronic structure is in question, further calling for advancements in the general theory of chemical bonding, and tools for the unbiased search for the most stable structural forms and transition states. We collaborate with experimental laboratories in molecular biology, surface science, and spectroscopy. Ideologically, this research program is directed toward solving medicinal and energy-related problems facing humankind, and it is facilitated by these outlined methodological and fundamental advancements.



The main focus of my research is on the study of the fundamental mechanism of biomolecular folding and recognition, especially protein folding and protein-protein/protein-DNA interactions. Using modern statistical mechanics, molecular simulations and empirical information from protein database, energy landscapes of protein folding and recognition can be mapped.

 

Professor Seogjoo Jang, City University of New York, Queens College

My research focuses on theoretical understanding of energy and charge flow dynamics in various condensed phase systems ranging from liquids to biological systems. A particular attention is paid to important quantum effects such as quantum coherence and tunneling. The research integrates three major components of theoretical chemistry - developments of new theories, large scale computation, and modeling of complex spectroscopic data.

 

 

Professor Joseph Subotnik, University of Pennsylvania

Research in the Subotnik group focuses on three different broad areas in chemical physics: electron and energy transfer, molecular conduction, and electronic structure theory (with an emphasis on excited states).  Broadly speaking, the group is interested in understanding the static and dynamic behavior of quantum mechanical electrons in condensed environments.

Professor Subotnik has made some very nice and insightful connections between the so-called generalized Mulliken-Hush view of electron transfer processes and the Boys and Edmiston-Ruedenberg orbital localization theories that are widely used in electronic structure theory. You can find references to these works on his web page.

 

 

Professor Ryan Steele, Univeristy of Utah, describes his research as follows.

 

Chemistry fundamentally involves the movement of electrons and nuclei within and between molecules. These motions are inherently coupled, however, and the intricacies of the dance they perform are vital to the resulting dynamics. Our group's research focuses on problems in which unique electronic structure leads to interesting nuclear dynamics. Accordingly, we develop theoretical methods that efficiently interface accurate electronic structure theory with electronic and nuclear dynamics. The main challenge to these methods is the fact that electrons and light nuclei are highly quantum mechanical. Problems to be solved using these methods include: (a) Renewable-energy catalysis for the efficient conversion of sunlight to usable fuel, (b) Electron/radiation damage pathways in biomolecules, and (c) Fundamental ion-solvation questions in gas-phase clusters and their condensed-phase analogues. In each case, we examine the mechanisms by which electrons (and other ions) serve as a driving force for chemistry. Furthermore, we go beyond simple static structures and examine these systems' statistical distributions and dynamics. Collaboration with experimentalists is a key component these studies; theoretical explanation and prediction of experimental observables is of prime interest in our methods.

 

Professor Riccardo Baron, University of Utah

 

Our ultimate goal is to address problems of outstanding relevance for public health using chemical theory and computation. To achieve this goal as a team, we develop and apply computational chemistry to investigate the coupling among biomolecular structure, (thermo)dynamics, and function at diverse spatiotemporal scales. This is crucial for understanding and predicting molecular recognition and computational drug discovery. Special emphasis in our research is placed on the role of water in biomolecular association, entropic effects, and epigenetic drugs. A key component of our collaborative research is the integration and interplay between simulation and biophysical or biochemical experiments. Our group benefits from excellent computational facilities within the Center for High Performance Computing and the Extreme Science and Engineering Discovery Environment.

 

 

 

Professor David Masiello, University of Washington

Research in the Masiello group focuses on the development of novel, rigorous, and computationally tractable theoretical descriptions of the structure and dynamics of molecular, nanoscale, and mesoscopic systems, and their interactions with and through the electromagnetic field. Emphasis is placed, not upon performing ever-larger computations with well-worn tools, but rather upon exploring uncharted directions through the formulation and implementation of new theoretical concepts. We aim to elucidate photochemistry in condensed-phase environments, plasmon-enhanced molecular sensing and plasmon-enhanced molecular spectroscopy, as well as a variety of problems in nanoscale optics by simultaneously blending together the most important aspects of both top-down and bottom-up descriptions of nature. Correct treatment of such requires that molecular-, nano-, and mesoscale phenomena all be addressed as a coherent whole, rather than a less-complete sum of three parts. We do this by utilizing molecular-electron propagator methods as well as explicitly time-dependent descriptions of quantum molecular dynamics coupled to continuum electrodynamics. We also employ purely classical electromagnetic theory, such as finite-difference, finite-element, and multipole methods, particularly in our collaborations with experimentalists working in related directions both at UW and elsewhere. Development of the software necessary to explore each of these theoretical concepts is an essential aspect of our research as we work in areas where few black-box applications exist.

 

Professor Ari Chakraborty, Syracuse University

The primary focus of my research is development of new theoretical and computational methods for studying complex molecular systems using classical, semiclassical, and quantum mechanics. We are specifically interested in quantum mechanics of electron-hole pair, combined quantum mechanical treatment of electrons and nuclei in molecules, nuclear quantum effects, multicomponent density functional theory (MCDFT), and mixed quantum-classical methods. Application areas include quantum dots, light harvesting materials, carbon nanotubes, and biomolecules. The long-term goal is to achieve accurate description of the quantum mechanical processes in novel materials and biochemical systems at affordable computational cost.

 

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Professor Dmitry Babikov, Marquette University

Professor Babikov’s interests include quantum computing, isotope effects in chemical reactions, semi-classical methods, and visualization of potential energy surfaces.

 

 

 

Professor Qadir Timerghazin, Marquette University

 

Professor Timerghazin’s interests include conceptual models of chemical bonding, intermolecular interactions, open-shell molecules, enzymatic reactions, and photochemistry.

 

Professor Ben Levine, Michigan State University

Ben’s group applies the methods of theoretical chemistry to understand the response of advanced materials to light:

 

 

 

 

Prof. Daniel Lambrecht, Univ. of Pittsburgh

The Lambrecht lab develops and applies novel computational approaches to describe “real chemistry” at the electronic structure level. Our main goals are (i) to push the boundaries of what is technically feasible to larger and more complex systems, thus allowing more realistic simulations, (ii) to gain a detailed understanding of chemistry at the electronic structure level, and (iii) to develop rationales for tailor-making molecular systems with specific chemical properties. A particular emphasis is placed on collaboration with experimental partners to devise novel catalysts and materials for energy applications.

 

 

 

Professor Gregory Beran, University of California, Riverside.

 

The Beran group uses computational quantum chemistry methods to understand and predict chemistry in complex systems. In the course of these studies, they often need to develop and implement new theoretical models and computational algorithms in order to make the studies computationally feasible.

 

They are particularly interested in understanding the chemistry of condensed-phase systems. Projects involve developing new models to describe molecular liquids and crystals and investigating mechanisms in heterogeneous catalysis.

 

Professor Nandini Ananth, Cornell University Chemistry

Theoretical simulations offer an exciting window into chemical reaction dynamics at an atomistic level. Our lab develops and uses techniques based on semiclassical theory and the path integral formulation of quantum theory to investigate quantum mechanical processes in complex chemical systems. Specifically, we focus on characterizing photochemical and thermal charge and energy transfer pathways in the condensed phase, and we use the resulting mechanistic insights to generate design principles for novel materials.

Key areas of research activity include:

 

 

 

 

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Professor Michael Grünwald, University of Utah

ruenwald Research

Living system organize their microscopic structure through the spontaneous self-assembly of nanometer-sized biomolecular building blocks. The structural units that arise from such self-assembly processes are complex, highly functional, and have the ability to adapt to environmental changes. Experimental attempts to mimic this strategy to build equally fascinating materials from synthetic nanoparticles, however, have been problematic. Due to a lack of understanding of the processes and forces that govern both the formation of nanoparticles and their self-assembly into super-structures, targeted nano-materials are frequently plagued by defects that diminish their function, or cannot be realized at all.

 

My group is developing and using methods of computer simulation and statistical mechanics to unravel the microscopic mechanisms of the processes that determine the structure and self-assembly of nanoparticles. From the kinetics of nano-particle growth, to atomistic rearrangements inside a single nanocrystal, to the coarse-grained assembly dynamics of large ensembles of nanoparticles, our research aims to make experimentally relevant predictions for the development of functional nano-materials.

 

Professor Thomas Markland, Stanford Univeristy

Our research centers on problems at the interface of quantum and statistical mechanics. Particular themes that occur frequently in our research are hydrogen bonding, the interplay between structure and dynamics, systems with multiple time and length-scales and quantum mechanical effects. The applications of our methods are diverse, ranging from chemistry to biology to geology and materials science. Particular current interests include proton and electron transfer in fuel cells and enzymatic systems, atmospheric isotope separation and the control of catalytic chemical reactivity using electric fields.

Treatment of these problems requires a range of analytic techniques as well as molecular mechanics and ab initio simulations. We are particularly interested in developing and applying methods based on the path integral formulation of quantum mechanics to include quantum fluctuations such as zero-point energy and tunneling in the dynamics of liquids and glasses. This formalism, in which a quantum mechanical particle is mapped onto a classical "ring polymer," provides an accurate and physically insightful way to calculate reaction rates, diffusion coefficients and spectra in systems containing light atoms. Our work has already provided intriguing insights in systems ranging from diffusion controlled reactions in liquids to the quantum liquid-glass transition as well as introducing methods to perform path integral calculations at near classical computational cost, expanding our ability to treat large-scale condensed phase systems.

 

Professor Johannes Hachmann, Univ of Buffalo

Our research is concerned with one of the most demanding and simultaneously rewarding challenges for computational chemistry: the accurate modeling of coordination compounds and predictive simulation of catalytic processes. We address real-life chemical problems ranging from transition metal complexes with exotic properties to bio-, organo-, and metal-catalysis. A second area of interest is the development of electronic materials, in particular for renewable energy technology. Complicated quantum effects play an important role in both these areas, and we employ cutting-edge computational techniques in carefully designed studies to account for them.

We also tackle the inherent methodological and algorithmic issues associated with these applications. Our group is thus a home for both applied computational chemists and method developers. Our work combines the traditional use of theory, modeling, and simulation with modern concepts such as virtual high-throughput and Big Data techniques, materials informatics, and machine learning. Our goal is to facilitate a truly rational design and inverse engineering of reactions, compounds, and materials.

 

Prof. Suri Vaikuntanathan, U. of Chicago

We develop and use tools of equilibrium and non-equilibrium statistical mechanics to understand the behavior of complex systems in physical chemistry, soft condensed matter physics, and biophysics. Specific research directions include: Statistical mechanics of driven systems and self assembly out of equilibrium, information processing and control in biology, and studies of aqueous fluctuations in heterogeneous environments with the goal of developing coarse grained models for efficient multiscale chemical and biophysical simulations.

 

Prof. Toru Shiozaki, Northwestern Univ.

Our goal is to understand and predict chemical processes in molecules and materials by developing innovative electronic structure theories that describe complicated motions of electrons.

 

Motivated students and post-docs, who are interested in advancing theoretical chemistry in a stimulating environment, are always welcome to contact Toru. See more.

 

 

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Daniel Crawford, Virginia Tech

 

Our research group focuses on the development of state-of-the-art quantum chemical models, particularly many-body methods such as perturbation theory and coupled cluster theory. We are among the principal developers of the PSI suite of quantum chemical programs. Some of our current projects include:

 

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Nicholas Mayhill, Virginia Tech

 

Research Interests:
Critical problems in all areas of chemistry benefit from a microscopic understanding of structure and mechanism. Computational chemistry provides an exceptionally detail-rich glance into the inner workings of molecular events. Our research activities focus primarily on the development of novel quantum chemistry methods and the application of these methods to investigate the chemical foundations of renewable energy sources.

 

 

 

Diego Troya, Virginia Tech

 

Research Interests:
We develop research in various topics of physical chemistry. Our fields of expertise are quantum-mechanical calculations and molecular dynamics simulations. These techniques are used to investigate a wide variety of physical and chemical phenomena, ranging from erosion of polymers that coat spacecraft and satellites in low-Earth orbit to fracture of carbon nanotubes.

 

 

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Ed Valeev, Virginia Tech

 

Our group works towards accurate quantum-mechanical prediction of properties of molecules and materials. The main focus on the development of mathematical and numerical models and their implementation in computer programs. On this site you can learn about us, our research, and access the educational and research materials as well as the software we develop.