Prof. Sharon Hammes-Schiffer
Sharon Hammes-Schiffer received her B.A. in Chemistry from Princeton University in 1988 and her Ph.D. in Chemistry from Stanford University in 1993, followed by two years at AT&T Bell Laboratories.
She was the Clare Boothe Luce Assistant Professor at the University of Notre Dame from 1995-2000 and then became the Eberly Professor of Biotechnology at The Pennsylvania State University until 2012, when she became the Swanlund Professor of Chemistry at the University of Illinois Urbana-Champaign.
Since 2018, she has been the John Gamble Kirkwood Professor of Chemistry at Yale University. She is a Fellow of the American Physical Society, American Chemical Society, American Association for the Advancement of Science, and Biophysical Society.
She is a member of the American Academy of Arts and Sciences, the U.S. National Academy of Sciences, the International Academy of Quantum Molecular Science, and the Basic Energy Sciences Advisory Committee. She was the Deputy Editor of The Journal of Physical Chemistry B and is currently the Editor-in-Chief of Chemical Reviews.
She is on the Board of Reviewing Editors for Science and has served as Chair of the Physical Division and the Theoretical Subdivision of the American Chemical Society. She has over 235 publications, is co-author of a textbook entitled Physical Chemistry for the Biological Sciences, and has given more than 360 invited lectures.
Proton-Coupled Electron Transfer in Catalysis and Energy Conversion
Proton-coupled electron transfer (PCET) reactions play a vital role in a wide range of chemical and biological processes. This lecture will focus on recent advances in the theory of PCET and applications to catalysis and energy conversion. The quantum mechanical effects of the active electrons and transferring proton, as well as the motions of the proton donor-acceptor mode and solvent or protein environment, are included in a general theoretical formulation. This formulation enables the calculation of rate constants and kinetic isotope effects for comparison to experiment. Applications to PCET in enzymes, molecular electrocatalysts for hydrogen production and water splitting, and photoreduced zinc-oxide nanocrystals will be discussed. These studies have identified the thermodynamically and kinetically favorable mechanisms, as well as the role of proton relays, and are guiding the theoretical design of more effective catalysts. In addition, recent developments of theoretical approaches for simulating the ultrafast dynamics of photoinduced PCET, along with applications to solvated molecular systems and photoreceptor proteins, will be discussed.
Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects
Nuclear quantum effects such as zero point energy, nuclear delocalization, and tunneling play an important role in a wide range of chemical processes. Typically quantum chemistry calculations invoke the Born-Oppenheimer approximation and include nuclear quantum effects as corrections following geometry optimizations. The nuclear-electronic orbital (NEO) approach treats select nuclei, typically protons, quantum mechanically on the same level as the electrons with multicomponent density functional theory (DFT) or wavefunction methods. Recently electron-proton correlation functionals have been developed to address the significant challenge within NEO-DFT of producing accurate proton densities and energies. Moreover, delta self-consistent-field methods and time-dependent DFT methods within the NEO framework have been developed for the calculation of electronic, proton vibrational, and electron-proton vibronic excitations. These combined NEO methods enable the inclusion of nuclear quantum effects and non-Born-Oppenheimer effects in calculations of proton affinities, pKa’s, optimized geometries, minimum energy paths, reaction dynamics, excitation energies, tunneling splittings, and vibronic couplings for a wide range of chemical applications.
Prof. Markus Reiher
Markus Reiher was born in Paderborn (Westphalia) in 1971. He received his diploma in chemistry from the University of Bielefeld in 1995 and a PhD in theoretical chemistry from the same University with Professor Juergen Hinze in 1998. After habilitation in theoretical chemistry at the University of Erlangen with Professor Bernd Artur Hess in 2002 (‘venia legendi’ in summer 2003) he worked as a Privatdozent, first in Erlangen and then at the University of Bonn. During this time he served as the representative of the vacant chairs of theoretical chemistry in Erlangen (2003/2004) and then in Bonn (2004/2005).
From April 2005 to January 2006 he was Professor for Physical Chemistry at the University of Jena and since February 2006 he has been professor for theoretical chemistry at ETH Zurich. His work is documented in more than 300 publications, among which he published a monograph on relativistic quantum chemistry. He was invited to deliver more than 200 lectures. In recognition of his efforts in research and teaching he received the Emmy Noether Habilitation Prize 2003, the ADUC award 2004, the Dozentenstipendium of the Fonds der Chemischen Industrie 2005, the OYGA award 2010 of the Lise-Meitner-Minerva Center for Computational Chemistry in Jerusalem, and the Golden Owl best teaching award of the chemistry students of ETH Zurich in 2010.
His research covers all fields of theoretical chemistry from its fundamental basis to challenging electronic structure and vibrational dynamics problems to advanced kinetic modeling and the study of chemical function encoded in complex networks and catalysis.
Have you ever pulled on a molecule?
Technical advances in combination with algorithmic developments have always been a driving force for establishing new approaches in theoretical and computational chemistry. Despite the amazing advances in computer hardware that brought us gadgets such as the iPhone, we still carry out molecular simulations with technology of the 1970s (keyboard) and 1980s (mouse). In this lecture, I will demonstrate how one can harness modern technology in combination with new theoretical concepts to carry out quantum chemical calculations in real time. This brings about new challenges for (i) starting and manipulating the input data and for (ii) perceiving the output data as these steps now become time dominating. I will demonstrate how new computer hardware such as force-feedback haptic devices can be used to allow for molecular structure manipulation in three (rather than two) dimensions and to literally feel the quantum mechanical forces acting on the atoms in a molecule as a descriptor for chemical reactivity.
Exhaustive Exploration of Complex Reaction Networks
A prominent focus of molecular science has been the understanding and design of functional molecules and materials. This brings about new challenges for theoretical chemistry. We are faced with the necessity to obtain theoretical results of predictable accuracy for molecules of increasing size and number. Moreover, the molecular composition, which is required as input for a quantum chemical calculation, might not be known, but the target of a design attempt. Then, the relevant chemical processes are not necessarily known, but need to be explored and identified. Whereas parts of these challenges have already been addressed by the development of specific methods (such as linear scaling or high-throughput screening), the fact that an enormous multitude of structures needs to be considered calls for integrated approaches. This holds particularly true for predictions on complex chemical processes that encode function (e.g., through reaction networks). In my talk, I will review our recent work on these challenges.