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W. Thomas Pollard
Researcher at Columbia University
Publications - 11
Citations - 6363
W. Thomas Pollard is an academic researcher from Columbia University. The author has contributed to research in topics: Redfield equation & Absorption spectroscopy. The author has an hindex of 11, co-authored 11 publications receiving 5334 citations.
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Journal ArticleDOI
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.
Thomas A. Halgren,Robert B. Murphy,Richard A. Friesner,Hege S. Beard,Leah L. Frye,W. Thomas Pollard,Jay L. Banks +6 more
TL;DR: Comparisons to results for the thymidine kinase and estrogen receptors published by Rognan and co-workers show that Glide 2.5 performs better than GOLD 1.1, FlexX 1.8, or DOCK 4.01.
Journal ArticleDOI
Solution of the Redfield equation for the dissipative quantum dynamics of multilevel systems
TL;DR: In this paper, a new decomposition of the Redfield relaxation tensor is proposed for the density matrix of a multilevel quantum-mechanical system interacting with a thermal bath.
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Correlated ab Initio Electronic Structure Calculations for Large Molecules
Richard A. Friesner,Robert B. Murphy,Michael D. Beachy,Murco N. Ringnalda,W. Thomas Pollard,and Barry D. Dunietz,Yixiang Cao +6 more
TL;DR: In this paper, the authors discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems, focusing on two types of methods: density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2).
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Wave packet theory of dynamic absorption spectra in femtosecond pump–probe experiments
TL;DR: In this article, a perturbative density matrix theory for the third-order susceptibility of a multilevel system is formulated in terms of four-time correlation functions which are interpreted as the timedependent overlap of bra and ket vibrational wave packets propagating independently on the ground and excited electronic state potential surfaces.
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Multilevel Redfield Treatment of Bridge-Mediated Long-Range Electron Transfer: A Mechanism for Anomalous Distance Dependence
TL;DR: In this paper, the density matrix formalism is used to consider long-range electron transfer through a delocalized bridge system that is dissipatively coupled to a thermal bath, and a distance-independent transfer mechanism arises that eventually dominates the exponentially distance-dependent nonadiabatic tunneling process typically observed.