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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 2026 edition of the Virtual Winter School on Computational Chemistry will be proudly sponsored by:

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