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Program 2019

5-7 February 2019

# of sessions: 12

Ab initio semiclassical dynamics for vibrationally resolved electronic spectroscopy

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Professor Jiri Vanichek

École Polytechnique Fédérale de Lausanne

Switzerland

The Role of Philosophy in Density-Functional Theory (DFT) and in Time-Dependent (TD) DFT

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Professor Mark E. Casida

Université Grenoble Alpes

France

Modeling environment effects in quantum chemistry

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Professor Benedetta Mennucci

University of Pisa

Italy

Quantum Monte Carlo methods for quantum chemistry, towards improving their numerical scaling

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Dr Roland Assaraf

University Paris-Sorbonne

France

Computational Enzymology: A Practical Guide

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James W. Gauld

University of Windsor

Canada

Some thoughts on computational chemistry

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Professor Frank Neese

Max Planck Institut für Kohlenforschung

Germany

IRPF90 : a Fortran code generator for HPC

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Dr Anthony Scemama

CNRS/Universite de Toulouse

France

Catalyzing and Controlling Chemical Reactions with Electric Fields

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Professor Michelle L. Coote

Australian National University

Australia

Molecular dynamics of aqueous [uo2]2+ diffusion in clays

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Sergio Perez-Conesa

University of Seville

Spain

Regium Bonding Characterized by the Molecular Surface Property Approach

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Joakim Halldin Stenlid

Stockholm University

Sweden

Incorporation of electron withdrawing groups in donor-acceptor conjugated copolymer backbones towards improved photovoltaic performance

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Labanya Bhattacharaya

Indian Institute of Technology Dhanbad

India

Financial Support

The 2025 edition of the Virtual Winter School on Computational Chemistry is proudly sponsored by the School of Chemistry at the University of Edinburgh.

The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.

We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.

The Cooper Union

LIKAT