Physical Chemistry

Physical Research ExcellencePhysical 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

Ksenia BravayaComputational Quantum ChemistryProfessor Ksenia Bravaya

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).

Xin Chen – Physical surface chemistry of soft materialsProfessor Xin Chen
The Chen group studies how molecules behave on soft and wet surfaces and interfaces, and their implications/applications in biophysics, biomedical engineering, and environmental science. Current projects including molecular adsorption and adhesion on surfaces of biopolymers, biomembranes, biomedical devices, and environmentally important water bodies. We are also developing and improving physical and analytical techniques that are uniquely suitable to study those surfaces, including surface-specific ultrafast laser spectroscopy and microscopy.

david-cokerDavid Coker – 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.

Linda DoerrerLinda Doerrer – 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 GeorgiadisRosina Georgiadis – Physical and analytical chemistry of interfaces
The Georgiadis Group focuses on the development and application of in-situ optical surface spectroscopies (especially surface plasmon resonance and surface Raman) to investigate fundamental physical and chemical processes at solid/liquid interfaces. Current projects relate to molecular and biopolymer adsorption, self assembly and film formation, DNA/DNA and DNA/drug binding at interfaces, biocorrosion studies, electropolymerization of conducting polymer films and electric field effects at biomaterial interfaces.

Mark GrinstaffMark Grinstaff – 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.

tomkeyesTom Keyes – 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.

Björn ReinhardBjörn Reinhard – 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 StraubJohn Straub – Protein structure and dynamics
The Straub Group focuses on the theoretical and computational modeling of biophysical systems. Particular areas of interest include: (1) probing the pathways and time scales of ultrafast quantum dynamics and energy transfer in proteins; (2) the development of computational algorithms and coarse-grained models of proteins for use in protein structure prediction and large-scale simulations; and (3) probing the principles of peptide and protein aggregation associated with amyloid disease.

Professor Larry ZieglerLawrence Ziegler – 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 varie \ty 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