Todd J. Martínez, Director
Todd Martínez is a David Mulvane Ehrsam and Edward Curtis Franklin Professor of Chemistry at Stanford University and a Professor of Photon Science at the SLAC National Accelerator Laboratory. His research group studies the response of molecules to light (photochemistry) and external force (mechanochemistry). Accurate computational simulations of these phenomena require significant advancements in the theories, algorithms, and computer codes used to solve the Schrödinger equation for both the nuclei and the electrons. Progress in the Martínez group along these lines includes the development of the ab initio multiple spawning (AIMS) method for the simulation of photochemical dynamics, and the development of fast codes for electronic structure theory using graphical processing unit (GPU) hardware. Within the CQMD CCI Initiative, Martínez's group will apply these tools to cross the barrier from accurate prediction to routine first-principles design of photoactive molecular systems. Particular emphasis will be on the study of excited state energy transfer in large-scale photosynthetic complexes, and on the conversion of photons to mechanical motion or chemical reactivity in systems such as photoactive proteins.
Steven G. Boxer
Steven Boxer is the Camille Dreyfus Professor of Chemistry at Stanford University. Research in the Boxer group investigates the structure and function of biological systems with a strong physical perspective, including the invention of experimental methods and development of theory as needed. Work in the Boxer group spans myriad chemical systems and processes, including the now-ubiquitous green fluorescent protein (GFP) and its many derivatives, the role of electrostatics and electric fields in protein function via novel Stark spectroscopy approaches, and light-driven long-distance electron transfer in photosynthetic reaction centers. As part of the CQMD CCI Project, work in the Boxer group will focus on the detailed characterization of the properties and ultrafast dynamics of a number of mutants of GFP, split-GFP, and PYP.
Michael D. Fayer
Michael Fayer is a David Mulvane Ehrsam and Edward Curtis Franklin Professor of Chemistry at Stanford University. Research in the Fayer group studies complex molecular systems by using ultrafast multi-dimensional infrared and non-linear UV/Vis methods. A basic theme is to understand the role of mesoscopic structure on the properties of molecular systems. The properties of systems, such as water in nanoscopic environments, room temperature ionic liquids, functionalized surfaces, liquid crystals, metal organic frameworks, water and other liquids in nanoporous silica, polyelectrolyte fuel cell membranes, vesicles, and micelles depend on molecular level dynamics and intermolecular interactions. Our ultrafast measurements provide direct observables for understanding the relationships among dynamics, structure, and intermolecular interactions. A particular focus is the use of novel ultrafast 2D IR vibrational echo spectroscopy and other multi-dimensional IR methods to directly observe the ultrafast dynamics of complicated chemical systems. Within the CQMD CCI Initiative, the Fayer group is particularly interested in obtaining a detailed understanding of the ultrafast dynamics of proton transport across the full range of dimensionalities, and in systems such as metal organic frameworks (MOFs).
Kelly J. Gaffney
Kelly Gaffney is an Associate Professor of Photon Science at SLAC National Accelerator Laboratory and the SLAC Associate Laboratory Director for the Stanford Synchrotron Radiation Lightsource. Gaffney's group focuses on understanding chemical reactivity in complex molecular systems with ultrafast x-ray and optical sources. Specifically, the group focuses on two critical aspects of electronic excited state dynamics emphasizing the fundamental understanding of phenomena relevant to solar energy applications: (1) The use of ultrafast time resolution measurements, simple ligand exchange reactions, and simulation to understand the molecular properties that control excited state relaxation dynamics in coordination compounds. (2) The use of photo-excitation to change the electronic structure and reactivity of inorganic complexes and track site specific changes in metal solvation and coordination dynamics with ultrafast time-resolved measurements and molecular simulation. As part of the CQMD CCI Project, Gaffney will pursue new ultrafast dynamics experiments to directly observe femtosecond timescale phenomena in complex molecular systems and environments.
Thomas E. Markland
Tom Markland is an Associate Professor of Chemistry at Stanford University. Research in the Markland group lies in the development of theoretical and simulation approaches and their application to explain effects observed in the classical and quantum dynamics of chemical systems. Particular themes which 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. Much progress has recently been made on the acceleration of the ring polymer molecular dynamics (RPMD) approach for quantum nuclear effects through the introduction of contraction and multiple-timestepping approximations. Within the CQMD CCI Initiative, Markland's group will deploy this new RPMD machinery to provide direct simulations of the transport of proton defects in complicated chemical environments such as metal organic frameworks (MOFs).
Gabriela Schlau-Cohen is the Thomas D. and Virginia W. Cabot Career Development Assistant Professor of Chemistry at Massachusetts Institute of Technology. Work in the Schlau-Cohen group combines tools from chemistry, optics, biology, and microscopy to develop new approaches to probe dynamics. Research projects explore dynamics primarily in two classes of systems: biological and bio-inspired light-harvesting systems that are of interest to solar energy research and biomass production; and bacterial and mammalian receptor proteins that are targets for human therapeutics. To interrogate these systems, the Schlau-Cohen group uses ultrafast transient absorption spectroscopy, single-molecule fluorescence spectroscopy, and model membrane systems. As part of the CQMD CCI Project, Schlau-Cohen will focus on providing new ultrafast experiments for the characterization of excited state energy transfer in large-scale photosynthetic complexes.
Mark Tuckerman is a Professor of Chemistry And Mathematics at New York University. Work in the Tuckerman group spans a broad range of theoretical chemistry, including nuclear quantum effects, multiple timestep integration methods, enhanced sampling strategies, and crystal structure prediction. Particular emphasis is on computational/theoretical developments that allow new physical phenomena (such as quantum nuclear effects) to be modeled with the same or better cost as conventional molecular dynamics. In the CQMD CCI Collaboration, Tuckerman's group will work to provide accurate simulations of ion transport in complicated multi-scale environments such as metal organic frameworks (MOFs).