Schedule for the Symposium in Honor of Professor William A. Lester Jr's 70th Birthday (Held at the UC Berkeley campus, March 28-31, 2007)

Papers appeared in the special William A. Lester, Jr. festschrift issue of Journal of Chemical Physics A (volume 112 issue 10)

Videos of the seminars and the banquet will be posted by December 31, 2008.

Thursday, March 29

8:30 AM - Alan Aspuru-Guzik and John Harkless - Welcome Speech

Session 1A Chair: Barbara Garrison

8:50 AM - James B. Anderson - Correlated Sampling in Corrections for Diffusion quantum Monte Carlo

9:10 AM - Stuart M. Rothstein - Critical analysis of reptation quantum Monte Carlo

9:30 AM -John Sabin - Theoretical Investigation of Fragmentation and Energy Deposition Cross Sections for Porton Impact on a protobiotic Molecule: Formaldehyde

9:50 AM - Brian Austin - Efficient Optimization of Correlation Functions for Quantum Monte Carlo

Session 1B Chair: William A. Miller

10:40 AM - A. Z. Msezane - Near-Threshold Electron Elastic Scattering Cross Sections: A Regge Pole Analysis

11: 00 AM - Jerzy Leszczynski - New Findings on Proton Transfer in DNA Base Pairs

11:20 AM - Barbara Garrison - Modeling Light Interaction with Materials: Techniques to Successfully Incorporate Chemistry and Physics in Molecular Simulation

11:40 AM - Yngve Ohrn - Fragmentation of polyatomic molecules in collisions with atomic ions

 

Session 2A Chair: Henry F. Schaefer

2:00 PM - Andrew Williamson - Quantum Monte Carlo calculations of weak interactions: The search for hydrogen storage materials

2:20 PM - Arne Luechow - Optimization of nodal hypersurfaces for fixed-node diffusion quantum Monte Carlo

2:40 PM - Henry F. Schaefer III - Combustion Chemistry: The Mysterious Ortho Benzyne

3:00 PM - Ursula Roethlisberger - Some failures of DFT methods for biological systems

3:20 PM - Alan Aspuru-Guzik - Quantum Algorithms and Excitonic Energy Transfer

Session 2B Chair: Alfred Msezane

4:10 PM - Moshe Shapiro - Derivation of the coordinate-momentum commutation relations from Canonical Invariance

4:30 PM - William H. Miller - Using the Initial Value Representation of Semiclassical Theory to Include Quantum Effects in Classical Molecular Dynamics Simulations

4: 50 PM - Joseph S. Francisco - Proton Affinity of Alkyl Nitrites and Alkyl Nitrates: Implications for Measuring Branching Ratios of Nitrates and Nitrites from Atmospheric RO+ NO2 and RO2 + NO Reactions

5:10 PM - Barry Dunietz - Exploring conductance switching properties of molecular scale devices - a computational approach

 

Friday, March 30

Session 3A Chair: Vladimir Kresin

8:30 AM - John Shumway - Path Integral Simulations of Atoms and Molecules

8:50 AM - Shigenori Tanaka - Quantum Monte Carlo Calculations of Biomolecules Based on Fragment Molecular Orbital Method

9:10 AM - Krishna Raghavachari - G3 and G4 models for accurate thermochemistry: Recent advances

9:30 AM - Peter Pulay - Large Coupled Cluster Calculations on Inexpensive Parallel Computers: Applications to Weak Interactions

9:50 AM - Thedore Goodson III - Investigations of Light Harvesting and Enhanced Nonlinear Optical Properties in Organic Dendrimers and Branched Macromolecules

 

Session 3B Chair: Peter Pulay

10:40 AM - Joel M. Bowman - Ab initio-based Potential Energy Surfaces and the “Discovery” of Unusual Dynamics On Them

11: 00 AM - George C. Schatz - Theoretical Studies of Metal Cluster Optical Properties

11:20 AM - Frank Rebentrost - Direct observation of collisions

11:40 AM Vladimir Kresin - Pair correlation in metallic nanoclusters: high Tc state and potential for room temperature superconductivity

12:00 PM - Mostafa El-Sayed - Nano-Talk on Nanoscience

 

Session 4A Chair: Berni Alder

2:00 PM - M. H. Kalos - On Mirror Potentials

2:20 PM - Lubos Mitas - Pfaffian wavefunctions and topology of fermion nodes

2:40 PM - Jeffrey Grossman - Quantum Monte Carlo Calculations for Molecular Systems

3:00 PM - John Harkless - High-Accuracy ab initio studies of S4 energetics

 

Session 4B Chair: Malvin Kalos

3:50 PM - Michael R Philpott - Bonding in Transition Metal Sandwich Molecules

4:10 PM - Berni Alder - A History of Quantum Monte Carlo

4.30 PM - Brian Hammond - Wake me up before you QMC: A retrospective of the Lester Group in the 80's

4:30 PM - 5.10 PM William A. Lester, Jr. - Mentors, Colleagues and Students

6:00 PM Dinner Banquet at the International House, 2299 Piedmont Ave., Berkeley CA 94720.

 

Saturday, March 31

Session 5A Chair: Michael Frenklach

8:30 AM - Francesco Pederiva - Shadow Wave Functions for many electron systems

8:50 AM - Frank Hagelberg - The formation of alkanethiol monolayers on the Au(111) surface

9:10 AM - Michel Dupuis - Electronic Structure in Complex Systems

9:30 AM - Martin Head- Gordon - New electronic structure methods for large radicals

9:50 AM - A. D. Dutoi - Computational Study of Orientation-dependent Molecular High Harmonic Spectra

 

Session 5B Chair: Frank Hagelberg

10:40 AM - Steven L. Richardson - Diamondoids are forever: Novel Molecular Building Blocks for Nanoscience

11:00 AM - Michael Frenklach - Graphene Layer Growth Chemistry

11:20 AM Glake Hill - The Role of DNA Methylation on Tautomeric Equlibria and Electron Migration

11:40 AM - Romelia Salomón-Ferrer - Electron pair localization function: towards a theoretical electrophilicity scale