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Theoretical and Computational Chemistry


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

2014 Workshop on Dynamical Quantum Effects in Molecular Processes:
"Theoretical and Practical Challenges in Nonadiabatic Quantum Dynamics"

Thursday May 22, 2014
Room 9205 at The CUNY Graduate Center
Registration for this event is closed.
View workshop schedule and references here.

Participants can download reference papers, listed by speaker, here.
Michael Herman, Tulane University
Neepa Maitra, Hunter College, CUNY
Craig Martens, University of California at Irvine
Oleg Prezhdo, University of Rochester
David Reichman, Columbia University
Joe Subotnik, University of Pennsylvania
Sergei Tretiak, Los Alamos National Lab
John Tully, Yale University

Hiroko Ajiki, Queens College, City University of New York
Alexey Akimov, Brookhaven National Laboratory
Ethan Alguire, University of Pennsylvania
Ronald L. Birke, City College, City University of New York
Hsing-Ta Chen, Columbia University
Ning Chen, The Graduate Center, City University of New York
Murali Devi, Queens College, City University of New York
Johanna Fuks, Hunter College and The Graduate Center, City University of New York
Glen Hocky Columbia University
Seogjoo Jang, Queens College and The Graduate Center, City University of New York
Liesbeth Janssen, Columbia University
Mark Kobrak, Brooklyn College, City University of New York 
Alisa Krishtal, Rutgers University
Brian Landry, University of Pennsylvania
Themis Lazaridis, City College, City University of New York 
Yongle Li, New York University
Iya Likhtina, Baruch College, City University of New York
David Limmer, Princeton University
Jin Liu, University of Rochester
Xinle Liu, University of Pennsylvania
Kai Luo, The Graduate Center and Hunter College, City University of New York
Ondrej Marsalek, New York University
Daniel Montemayor, Queens College, City University of New York
Andres Montoya Castillo, Columbia University
Lev MurokhQueens College, City University of New York
Wenjun Ouyang, University of Pennsylvania
Michele Pavanello, Rutgers University
Andrew Petit, University of Pennsylvania
Arun Rajam, St. John’s University
Eva Rivera, Queens College, City University of New York
Annabella Selloni, Princeton University
Dhara Trivedi, University of Rochester
Leslie Vogt, Yale University
Linjun Wang, University of Rochester

Archive of Previous Events

September 17, 2013 - Theoretical and Computational Chemistry at CUNY. 2013 Fall Miniworkshop Series 1

Neepa Maitra, Hunter College. "Electron dynamics far from equilibrium in exact time-dependent density functional theory."

Joseph Dannenberg, Hunter College. "Density functionals that are paramaterized to include dispersion interactions: Problems with the conception, parameterization and results."

Emilio Gallichio, Brooklyn College. "The role of conformational reorganization in molecular recognition." 

Sharon Loverde, College of Staten Island. "Molecular dynamics of PEGylated assemblies and interactions with hydrophobic drugs." 

April 30, 2013 - Challenges and Advances in the Quantum Chemistry of Excited State Molecules and Their Interactions. 2013 Spring Miniworkshop Series 3

Benedetta Mennucci, University of Pisa, Italy. "Modeling Environment Effects in Light-harvesting Systems: A Quantum Chemical Approach." 

Troy van Voohis, Massachusetts Institute of Technology. "Electronic Excited States: The Undiscovered Country of Electronic Structure Theory." 

April 10, 2013 - First-Principles Theoretical Approaches for Understanding and Designing Photovoltaic Materials. 2013 Spring Miniworkshop Series 2

Jeffrey Neaton, Lawrence Berkeley National Laboratory. "Understanding transport and spectroscopy at organic-based interfaces."

Andrew Rappe, University of Pennsylvania. "The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting."

Tuesday, 9 April 2013 - From molecular mechanisms to macroscopic dynamics in biological networks
The last decades have seen an explosion of tools for characterizing the microscopic mechanisms at work in biological systems. But many of the most interesting phenomena of life operate at more macroscopic levels—the fates of cells in a developing embryo, the organized motions of cytoplasm, the states of neural networks that represent thoughts or actions, and much more. There is a long history of trying to link microscopic and macroscopic through dynamical and statistical models, as in the physics of inanimate systems. These theoretical efforts highlight two key ideas. First, many of the microscopic parameters disappear from our macroscopic description, yet some molecular details are strikingly important. Second, we want to explain behavior without appeal to implausibly fine tuning, yet many real biological systems are described by very special points in the parameter space of possible models. In this symposium we will explore these issues as they appear in systems ranging from single cells to the brain. We hope that the schedule will allow for considerable discussion.
Maximino Aldana-Gonzales, Universidad Nacional Autónoma de Mexico. "Emergence of critical dynamics in the evolution of genetic networks."
Chase P. Broedersz, Princeton University. "The stressful life of a cell: Contractile networks at the verge of instability."
Marcelo Magnasco, Rockefeller University. "Ears, brains, and bifurcations."
Fred Wolf, Max-Planck Institute for Dynamics and Self-Organization. "Chaos and information flow in neuronal circuits."

March 5, 2013 - Computer simulations of molecular systems in biology: Are there inferences applicable to drug discovery? 2013 Spring Miniworkshop Series 1

Daniel McKay, Novartis Institute for BioMedical Research, Inc. "WATMD: Water Analysis Tools for Molecular Dynamics." 

Harel Weinstein, Cornell University. "Why does the knowledge for ligand design goe well beyond the binding site?" 
January 13, 2013 - New York Theoretical and Computational Chemistry Conference 2013

Roberto Car (Princeton)
Garnet Chan (Princeton)
Angel Garcia (RPI)
Robert Harrison (SUNY, Stony Brook)
Seojoo Jang (CUNY, Queens College)
David Kofke (SUNY, Buffalo)
Darrin York (Rutgers)

See poster

Tuesday, Dec. 4, 2012 - "Advanced Sampling Methods in Molecular Simulations of Biological Macromolecules". 2012 Fall Miniworkshop Series 1

Grace Brannigan, Rutgers University. "Using free energy calculations to elucidate drug mechanisms."

Vanessa Ortiz, Columbia University. "Free energy methods and their applications to the study of DNA structure and dynamics."

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

April 17, 2012 - Advanced Theoretical Approaches for the Spectroscopy of Collective Molecular Quantum Dynamics in Condensed Phases  

Frank Spano, Temple University. "The photophysical response of polymar aggregates: The effect of interchain vs intrachain coupling."

Eitan Geva, University of Michigan. "Molecular modeling of the structure and dynamics of the molecular aggregates in liquid solution and their spectroscopic signal."
January 23, 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).  See poster.
December 6, 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  
October 11, 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 
November 8, 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