Physical Chemistry

Physical chemical research in the Chemistry Department ranges from the development of analytical methods for environmental contaminants and biomaterials to measurement of the ultrafast reactions of excited molecules in the gas and fluid phases, with a strong emphasis on spectroscopic methods.  A specialty  subfield is the highly interdisciplinary materials science area which explores the properties of matter as function of composition, structure, and processing. The aims of materials science are to improve existing materials or to introduce new materials with novel properties for applications in chemistry, biology, medicine, and engineering.  Another subarea is photonics, which deals with the interaction of light and matter and is highly interdisciplinary. Much of the work in the Chemistry Department occurs at the interfaces of spectroscopy, surface science, fast time-resolved laser phototransient chemistry, and investigations of biomolecule probes.  Some Chemistry faculty maintain laboratories in Boston University’s  Photonics Research Center, one goal of which is the commercial development of photonics-enabled technologies.

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).

Professor Ksenia Bravaya

Ji-Xin Cheng

Area: Chemical Imaging

A central theme of research in the Cheng group is focused on basic understanding of how biomolecules and/or molecular assemblies function in space and time to drive life. To address these basic questions, we develop a panel of highly sensitive chemical imaging technologies that are able to unveil hidden signatures in various living systems, with the eventual goal towards molecule-based precision diagnosis and/or treatment of human diseases. Our team further harness the unique properties of photons to modulate the behaviour of cells. Examples include photolysis of chromophores to eradicate drug-resistant bacteria, and photoacoustic modulation of neural tissues at ultrahigh spatial precision. With integrated expertise in engineering, physics, chemistry, biology, medicine and entrepreneurship, our research team is devoted to three integrated thrusts: (1) Inventing and developing label-free spectroscopic imaging and cell modulation technologies; (2) Discovering hidden molecular signatures that define cellular state and functions; (3) Converting label-free technologies and biological discoveries into molecule-based precision diagnosis and treatment strategies.


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.

Linda Doerrer

Linda Doerrer

Area: 1D Materials from Coordination Chemistry Building Blocks

The Doerrer Group is synthesizing new compounds that have the potential to be one dimensional (1D) electronic conductors.  Their goal is to use transition-metal based building blocks to assemble anisotropic systems whose combination will result in stable, processable materials with substantial charge transport.  These materials are of great interest for answering fundamental questions about 1D charge transport and have tremendous potential in nano-scale electronics as nanowires.

Professor Rosina Georgiadis

Rosina Georgiadis

Area: Physical, Analytical and Bioanalytical Chemistry

The Georgiadis Group research interests are the development of experimental tools to characterize biomolecular binding at surfaces and in solution, where binding partners may be proteins, oligonucleotides, small molecules, bioconjugates or nanoparticles.  Methods used to determine the kinetics and thermodynamics of binding and electric field effects on binding at interfaces include surface plasmon resonance (SPR) spectroscopy, surface acoustic wave (SAW) sensing, and fluorescence-based microscale thermophoresis (MST). 

Mark Grinstaff

Area: Macromolecular, bioinorganic, and biological chemistry

The Grinstaff Group pursues highly interdisciplinary translational research in biological and macromolecular chemistry. Among their projects are novel dendrimers, “biodendrimers,” for tissue engineering and biotechnological applications (corneal lacerations, delivery of anti-cancer drugs and DNA, and biodegradable scaffolds for cartilage repair). They also create “interfacial biomaterials” that control biology on plastic, metal, and ceramic surfaces and electrochemical-based sensors/devices using conducting polymer nanostructures and specific DNA structural motifs.


Masha Kamenetska

Area: Single molecule detection, charge transport

The Kamenetska research group develops and uses novel single molecule detection and spectroscopy techniques to understand and control how the structure of the intermolecular interface affects function in biological and man-made devices. Current interests include electron transport measurements in organometallic nanowires and nucleic acids, force spectroscopy to study DNA-protein interactions, and developing novel probes for single molecule experiments.


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.

Xi Ling

Xi Ling

Area: Nanomaterials and heterostructures, Synthesis, Spectroscopy

The Ling Group focuses their research interests on the fundamental science and applications of nanomaterials and their hybrid structures. They aim to use their interdisciplinary knowledge to (1) explore an effective method to synthesize functional hybrid nanostructures directly in a controlled manner, (2) reveal the physical nature of such nanomaterials and their hybrid structures using advanced spectroscopy techniques, (3) develop effective and surface enhancement substrate for chemical sensing in diverse systems, and (4) develop high performance, multifunctional flexible and transparent devices for energy conversion and chemical sensing.

Björn Reinhard

Björn Reinhard

Area: Molecular level understanding of complex chemical and biological systems, engineered nanomaterials

The research aim of the Reinhard Group is to develop materials and methods that will advance  understanding of complex chemical and biological systems on a molecular level. One objective is to gain better understanding of the properties and mode of operations of enzymes and complex molecular machines that govern fundamental life processes. The second objective is to develop new and useful products from these “nanotechnologies.” The Group combines engineered nanomaterials and selfassembled biological components into useful devices for applications in sensing, biocatalysis and synthesis.

John Straub

John Straub

Area: Biomolecular structure and dynamics

The Straub Group focuses on the theoretical and computational modeling of complex molecular systems of importance to materials science and biology. Particular areas of interest include: (1) probing the pathways and time scales of ultrafast dynamics, energy transfer, and signaling in proteins; (2) the simulation of complex solutions including micelles, reverse micelles, and membranes; and (3) self-assembly of clusters, microemulsions, protein aggregates, and novel biomaterials.

Professor Chen Yang

Chen Yang

Area: Functional nanomaterials

The Yang group develops new nanomaterials, with functionality gained from low dimensionality, structural and compositional complexity, and novel physical and chemical properties, for great societal impact. The group is currently focusing on developing nanomaterial and biomaterial actively interfacing with biology, particularly neural systems, for modulation and regeneration. The programs address scientific issues within these areas using combined ideas and techniques from physical, chemical, biological, and engineering sciences. Reflecting the interdisciplinary feature of her research, Dr. Yang holds a faculty position in both Department of Electrical & Computer Engineering and Department of Chemistry.

Professor Larry Ziegler

Lawrence Ziegler

Area: Ultrafast spectroscopy

Work in the Ziegler Group is centered on the development and application of ultrafast, femtosecond laser techniques for the study of nuclear motions and electronic relaxation processes in a variety of materials. The structure and dynamics of liquids and biopolymers, surface enhanced femtosecond spectroscopy and femtosecond photochemistry are all areas of current interest.


Associated Faculty

Kevin Smith, Department of Physics – Physics and Chemistry of Novel Materials

The Novel Materials Laboratory, headed by Prof. Smith, uses synchrotron radiation-based spectroscopies to probe bulk, surface, and interface electronic phenomena relevant to issues of physical and technological importance. The primary techniques they use are very high-resolution photoemission spectroscopy, x-ray emission spectroscopy, and resonant inelastic x-ray scattering. Experiments are performed at synchrotron radiation light sources in New York, California, Germany and Sweden. At present, they are studying low dimensional and highly correlated solids, thin film organic semiconductors and superconductors, and wide band gap semiconductor thin films.

Gene Stanley, Department of Physics

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