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IMA Video Library

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Annual Program Workshop
Chemical Dynamics: Challenges and Approaches
Date Title / Speaker
January 12, 2009 Using Diffusion Monte Carlo to investigate molecules that undergo large amplitude vibrational motions
Anne McCoy (The Ohio State University)
Annual Program Workshop
January 12, 2009 Concluding discussion Annual Program Workshop
January 12, 2009 Automatic construction of ab initio potential energy surfaces
Donald Thompson (University of Missouri)
Annual Program Workshop
January 12, 2009 Fourier grid QM/MM simulations of the hydrated electron
John Herbert (The Ohio State University)
Annual Program Workshop
January 12, 2009 Overview talk on potential energy surfaces
Joel Bowman (Emory University)
Annual Program Workshop
Solvation
Date Title / Speaker
December 12, 2008 Second chances Annual Program Workshop
December 12, 2008 Dimerization of formamide
Modesto Orozco (Institute for Research in Biomedicine (IRB Barcelona))
Annual Program Workshop
December 12, 2008 Classical density functional theory approach to

solvation in polar solvents

Daniel Borgis (École Normale Supérieure)
Annual Program Workshop
December 11, 2008 Second chances
Matthew Knepley (Argonne National Laboratory)
Annual Program Workshop
December 11, 2008 Estimating electrostatic contributions to solvation

via boundary-integral equation theory

Jaydeep Bardhan (Argonne National Laboratory)
Annual Program Workshop
December 11, 2008 Molecular recognition in life phenomena probed with

the statistical mechanics of liquids

Fumio Hirata (National Institutes of Natural Sciences)
Annual Program Workshop
December 11, 2008 Self-organized models of selectivity in Ca and Na channels
Robert Eisenberg (Rush University Medical Center)
Annual Program Workshop
December 11, 2008 The membrane potential and its representation in computer simulations
Benoit Roux (University of Chicago)
Annual Program Workshop
December 11, 2008 A fast N-body solver for the Poisson(-Boltzmann) equation
Robert Skeel (Purdue University)
Annual Program Workshop
December 10, 2008 Second chances
Michael Holst (University of California, San Diego)
Annual Program Workshop
December 10, 2008 Fast algorithms for integral equations
Carl Kelley (North Carolina State University)
Annual Program Workshop
December 10, 2008 First-principles simulation of electrochemical systems
Eric Cances (CERMICS)
Annual Program Workshop
December 10, 2008 Classical molecular dynamics simulations of the liquid

water-gold interface

Stefano Corni (Consiglio Nazionale delle Ricerche (CNR))
Annual Program Workshop
December 10, 2008 Calculation of small molecule solvation free energy by molecular dynamics

and Monte Carlo simulations.

Yuqing Deng (Zymeworks Inc.)
Annual Program Workshop
December 10, 2008 Solvation and hydration at different scales
Bernard Brooks (National Institutes of Health)
Annual Program Workshop
December 10, 2008 Hydration from organic molecules to protein-ligand complexes
William Jorgensen (Yale University)
Annual Program Workshop
December 09, 2008 Second chances
Mark Tuckerman (New York University)
Annual Program Workshop
December 09, 2008 Coupling the level-set method with variational implicit-solvent

models for molecular solvation

Bo Li (University of California, San Diego)
Annual Program Workshop
December 09, 2008 Biomolecular solvation: from molecular to continuum models
Nathan Baker (Washington University School of Medicine)
Annual Program Workshop
December 09, 2008 Quantum chemical modelling of molecules at dielectric surfaces and interfaces
Luca Frediani (University of Tromsø)
Annual Program Workshop
December 09, 2008 An overview of the non linearity in Quantum Chemical continuum solvation models
Roberto Cammi (Università di Parma, e-mail: roberto.cammi@unipr.it)
Annual Program Workshop
Tutorial
Fundamentals of Chemical Dynamics Simulations
Date Title / Speaker
January 11, 2009 Tutorial on Time-dependent Quantum Mechanics
David Tannor (Weizmann Institute of Science)
Tutorial
January 11, 2009 Adiabatic Decoupling and the Partial Classical Limit
Stefan Teufel (Eberhard-Karls-Universität Tübingen)
Tutorial
January 11, 2009 Mixed Quantum-Classical Dynamics
Maurizio Persico (Università di Pisa)
Tutorial
January 11, 2009 Potential Energy Surfaces, Nonadiabatic Transitions, and Surface Crossings
Maurizio Persico (Università di Pisa)
Tutorial

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