Workshop Details
Quantum Effects in Condensed-Phase Systems
07/08/2013 - 07/12/2013
Meeting Description:

Nuclear quantum effects such as zero-point energy conservation and tunnelling play an important role in many condensed-phase chemical systems. For example, zero-point energy differences are key to understanding the experimentally-observed differences in the thermodynamic properties of normal and heavy water, while both theoretical and experimental work has highlighted the role of quantum tunnelling in enzyme-catalyzed hydrogen transfer reactions. Furthermore, photochemical reactions, involving multiple potential energy surfaces, are implicitly quantum-mechanical in nature, while recent experimental work has begun to shed light on the role of quantum coherence in the efficient energy transfer processes observed in photosynthetic centers.

The challenge of understanding nuclear quantum effects in complex, many-particle systems has in recent years led to a growth in interest in the development of new theoretical tools aimed at providing an atomic-level view of quantum-chemical dynamics. New simulation methods, such as centroid molecular dynamics, ring-polymer molecular dynamics and the linearized semi-classical initial value representation provide computationally-efficient routes to calculating approximate quantum-dynamical properties in complex systems, while the development of methods such as ab initio multiple spawning have provided new insight into photochemical processes. These simulation approaches have in turn been applied to model quantum phenomena in a wide range of systems, ranging from proton transfer in aqueous environments to cis-trans photoisomerization of biological chromophores.

This principal aim of this workshop is to provide a snapshot of the current state-of-the-art in theoretical approaches for investigating nuclear quantum effects in complex, many-particle systems. This meeting will provide an open forum for researchers to discuss the development of new theoretical methods aimed at modelling time-dependent and time-independent properties in many-particle quantum-mechanical systems, as well as present recent applications of quantum simulation methods in modelling chemical processes such as hydrogen transfer and photochemical reactivity in condensed-phase environments.

Notes:

If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people.

Meeting Venue:

Telluride Intermediate School
725 West Colorado Avenue Telluride CO 81435

Registered Meeting Participants:
Participant Organization Arrival Information Departure Information Interested in Sharing Transportation?
Althorpe, Stuart University of Cambridge 7/7
7/14
Y
Ananth, Nandini Cornell University 7/7
7/13
Batista, Victor Yale 7/7
7/13
Y
Ceriotti, Michele University of Oxford 7/7
7/14
Coker, David Boston University 7/7
7/13
Habershon, Scott University of Warwick 7/7
7/14
Hammes-Schiffer, Sharon University of Illinois 7/7
7/12
Isborn, Christine UC Merced 7/7
7/14
Y
Ishizaki, Akihito Institute for Molecular Science 7/7
7/13
Kapral, Raymond University of Toronto 7/7
7/12
Kelly, Aaron Stanford University 7/7
7/13
K├╝hne, Thomas JGU Mainz 7/7
7/14
Y
Makri, Nancy Univ. of Illinois 7/7
7/11
Mandelshtam, Vladimir Univ. Cal. Irvine 7/7
7/26
Y
Manolopoulos, David Oxford University
Markland, Tom Stanford University 7/7
7/14
Martinez, Todd Stanford University 7/7
7/13
Masiello , David University of Washington 7/7
7/10
McKenzie, Ross University of Queensland 7/6
7/12
Michaelides, Angelos UCL 7/7
7/12
Y
Miller, Thomas Caltech 7/7
7/13
Miller, William Univ of California,Berkeley 7/7
7/12
Morrone, Joseph Columbia University 7/7
7/14
Olaya-Castro, Alexandra University College London 7/7
7/12
Y
Paesani, Francesco University of California, San Diego 7/7
7/13
Y
Reichman, David Columbia University 7/7
7/13
Ruckenbauer, Matthias Goethe-University Frankfurt am Main 7/7
7/13
Y
Shalashilin, Dmitry School of Chemistry 7/6
7/12
Y
Shi, Qiang Institute of Chemistry, Chinese Academy of Science 7/7
7/13
Y
Steele, Ryan University of Utah
Subotnik, Joseph University of Pennsylvania 7/7
7/13
Y
Tuckerman, Mark New York University 7/7
7/13
Worth, Graham University of Birmingham 7/7
7/13

Telluride Science Research Center
Post Office Box 2429, Telluride CO 81435
Tel: + 970.708.4426
Email: info@telluridescience.org
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