Computational & Theoretical Chemistry

The computational and theoretical chemistry group, supported by Boston University’s world class computational resources, is widely considered to form one of the “top 30” theoretical chemistry programs in the United States. There are five associated faculty whose research areas span quantum dynamics, photo-ionization and electron-molecule scattering theory, classical statistical mechanics of dynamical processes in liquids and protein structure and dynamics. Resources and affiliations include the Boston University Center for Computational Science, the Scientific Visualization Group, and the Greater Boston Area, the Atlantic Center for Atomistic Modeling.

Core Faculty

Professor Ksenia Bravaya

Ksenia Bravaya

Area: Computational Quantum Chemistry

The Bravaya Group develops new theoretical methods targeting processes involving multiple electronic states, chemistry of open-shell species in magnetic fields, and metastable systems. They apply this new computational tool kit, as well as existing state-of-the-art quantum chemistry approaches to the investigation of the mechanism of magnetoreception in avian birds, tuning the optical properties of fluorescent proteins, studying processes involving metastable electronic states, and exploring the electronic structure of new magnetic materials. The goal is to develop a theoretical chemistry framework for studying complex photoinduced processes and spin effects in biomolecules and novel materials (e.g., molecular electronics / spintronics, magnetophotovoltaics, and biophotonics).


David Coker

Area: Quantum dynamics and statistical mechanics

The Coker Group develops semi-empirical methods to compute electronic excited state potential energy surfaces for many-body systems, as well as mixed quantum-classical and semi-classical molecular dynamics methods which allow for electronic transitions. These methodologies are combined to study photo-dissociation dynamics in liquids, solids and clusters, charge transfer reactions in different environments, and how electronic states and electronic relaxation dynamics are influenced by solvent.

Professor Qiang Cui

Qiang Cui

Area: Multi-scale Theory/Computation in Chemistry and Biophysics

The Cui group develops and applies a broad range of theoretical and computational methods (QM/MM, atomistic and coarse-grained simulations, continuum modeling) to study a diverse set of chemical and biological problems, focusing particularly on problems that implicate multiple length and temporal scales, such as enzyme catalysis, bioenergy/signal transduction, biological membrane remodeling, macromolecular assembly and solid/liquid interfaces. The group is engaged in close collaboration with many experimental groups on and off the BU campus.


Tom Keyes

Area: Theoretical biophysical chemistry

The Keyes Group investigates the mechanism and dynamics of protein folding, binding of ligands to proteins, all-atom descriptions of viruses, and ‘theory of experiment’ for the associated spectral probes. Their themes are: (1) the broad applicability of classical mechanics when induction or polarization (creation of dipoles by local electric fields) is accurately included. The Group has classical theories of nonlinear IR and Raman spectroscopy and consider that ligand binding occurs via classical ‘electrostatic bonds; (2) formulation of theories in terms of the multidimensional potential energy surface, or landscape; and (3) development of intelligent or accelerated simulation algorithms for computationally intensive problems.

John Straub

John Straub

Area: Biomolecular structure and dynamics

The Straub Group focuses on the theoretical and computational modeling of complex molecular systems. Particular areas of interest include: (1) the pathways and time scales of energy transfer in proteins; (2) the development of computational methods for characterizing energy landscapes and reaction paths in molecular systems, and; (3) the development of computational algorithms for global optimization and enhanced configurational sampling of biomolecular systems and the calculation of thermodynamic properties.


Associated Faculty

Sandor Vajda, Department of Biomedical Engineering
Gene Stanley, Department of Physics

Resources and Affiliations

Center for Computational Science – provides a forum for the multidisciplinary exchange of ideas among researchers, educators, and students. CCS offers seminars, workshops, and symposia to highlight advances in computational science and facilitates computationally based research projects and education, working with scientists from 20 different departments and centers.

Scientific Computing & Visualization Group – Boston University’s high-performance computing and visualization systems include the IBM Blue Gene, IBM pSeries 690, an IBM pSeries 655, an Intel Pentium III Linux Cluster, a Deep Vision Display Wall, an Access Grid Conference Facility, a Laboratory for Virtual Environments and a Computer Graphics Laboratory.

GBA (Greater Boston Area) Theoretical Chemistry Lecture Series – Designed for and run by graduate students and postdoctoral research associates at Boston University, Boston College, Harvard University, and the Massachusetts Institute of Technology, this series attracts top researchers from the fields of theoretical chemistry and physics. The twice-monthly lectures enable students from the four institutions to exchange ideas and build relationships with scientists from all over the academic world. Topics vary from Density Functional theory to Network Biology, but the majority focus on theoretical chemistry and condensed matter physics.

ACAM bridges research between scientists in North America and Europe and provides valuable training opportunities for Boston University graduate students and postdoctoral fellows.

ACAM (Atlantic Center for Atomistic Modeling) – Boston University has strong international research connections in computational and theoretical chemistry through ACAM. ACAM is the Irish “node” (University College of Dublin) of the “European Center for Calculations on Atoms and Molecules” (CECAM) and is led by Professor David Coker (2009-2012). ACAM aims to take advantage of the global connectivity between researchers to enable them to collaborate and begin building a new generation of algorithms to address important challenges in materials, biological, and energy science with the most advanced theoretical and computational tools.

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