Theoretical and computational chemistry

Theoretical problems in chemistry range from the quantum mechanics of electrons in individual chemical bonds to the collective behaviors of large molecules and new materials.  There are connections to condensed matter physics, to the phenomena of life, to the design of new algorithms, and to more abstract problems of statistical and quantum mechanics.  In a series of mini-symposia, we will explore this full range of questions.

Upcoming events:

     1. Science Center, Wed. Apr. 10, 2013 (3:00 - 6:00 pm) 

        Workshop Title: First-Principles Theoretical Approaches for Understanding and Designing Photovoltaic Materials
        Speakers: Jeff Neaton, Lawrence Berkeley National Lab.
                          Andrew Rappe, University of Pennsylvania 
---> poster
    2. Science Center, Tuesday Apr. 30, 2013 (3:00 - 6:00 pm) 

       Workshop Title: TBA
        Speakers:  Benedetta Mennucci (University of Pisa, Italy)
                           Troy van Voohris (MIT) 

Archive of previous events
Science Center, Tuesday March 5, 2013 (3:00 - 6:00 pm)  

    Workshop on "Computer simulations of molecular systems in biology: Are there inferences applicable to drug discovery?"  
        3:00-4:20 pm:  Daniel McKay, Novartis Institute for Biomedical Research, Inc.  
                               "WATMD: Water analysis tools for molecular dynamics"
        4:40-6:20 pm: Harel Weinstein, Weil Cornell Medical College, Cornell University
                               "Why the knowledge for ligand design goes well beyond the binding site?" 

"Advanced Sampling Methods in Molecular Simulations of Biological Macromolecules"

2012 Fall Miniworkshop Series 1
Tuesday, Dec. 4, 2012 - 3:00 - 6:00 pm
Science Center (Rm 4102), Graduate Center, CUNY
365 Fifth Avenue, New York, NY 10016-4309

Thursday May 17th, 2012:
"Computer simulations of molecular systems in biology: Are there inferences applicable to drug discover?"

Advanced Theoretical Approaches for the Spectroscopy of Collective Molecular Quantum Dynamics in Condensed Phases 

see poster ---> ATACCC_Apr17_12.pdf

Monday, 23 January, 2012: 3rd New York Theoretical and Computational Chemistry Conference - New methods and their application to grand challenges
Speakers will include V. Batista (Yale), D. Case (Rutgers), R. Freisner (Columbia), M. Kobrak (CUNY Brooklyn College), M.  Tuckerman (NYU) & H. Weinstein (Weill Cornell).  For more information see

Tuesday, 6 December, 2011: Electron Transport in Functional Nanomaterials
Marshall Newton, Brookhaven National Laboratory
Modeling Electronic Transport Rates: Energetics, Dynamics, and Electronic Structure

Mark Hybertsen, Brookhaven National Laboratory
Single Molecule Junctions: Search for the Ideal Contact Chemistry and the Quantum of Conductance

Tuesday, 11 October, 2011, Theoretical approaches to non-covalent interactions and time-dependent density functional theory
Charles David Sherrill, Georgia Tech
Fundamental Forces of Non-Covalent Interactions: From the Benzene Dimer to DNA

Neepa Maitra, Hunter College
Excitations and Dynamics in Time-Dependent Density Functional Theory: Successes, Challenges and New Directions

Tuesday, 8 November, 2011: Computational and Conceptual Issues in the Dynamics of Mixed Quantum-Classical Systems
John Tully, Yale University
Mixed Quantum-Classical Dynamics

Joseph Subotnik, University of Pennsylvania
Why Decoherence Saves the Day for Surface Hopping and Electron Transfer
Vadim Oganesyan,
Mar 28, 2012, 9:00 PM