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.

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 Lyudmila Slipchenko, Purdue University

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

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

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 Washington

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, Colorado

Hotwired: Multiexciton dynamics in quantum nanostructures

Pushing electrons: Multielectron dynamics in the condensed phase

DNA in real life

Professor J. R. Schmidt, Wisconsin

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.