Virtual Winter School on Computational Chemistry - Resources

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Density-Functional Tight-Binding for the Predictive Simulation of Complex Systems

Dr Stephan Irle Computational Chemistry and Nanomaterials Sciences Group, Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6129, U.S.A. The densit…

Guiding Peptide-driven Exfoliation and Organization of 2D Nanomaterials

Professor Tiffany Walsh Institute for Frontier Materials, Deakin University, Australia Peptides provide a versatile platform for the generation and organization of nanomaterials in liquid water. Ho…

Modeling environment effects in quantum chemistry

Benedetta Mennucci Department of Chemistry, University of Pisa, via G. Moruzzi 13, 56124 Pisa (ITALY) Web: molecolab.dcci.unipi.it Video Recording Video is available only for registered users…

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

S. Perez-Conesa, J. M. Martínez and E. Sánchez Marcos Department of Physical Chemistry University of Seville 41012 Seville, Spain Video Recording Video is available only for registered users. A…

Quantum Chemical Simulations of Carbon Nanostructure Self-Assembly in Nonequilibrium

Dr Stephan Irle Computational Chemistry and Nanomaterials Sciences Group, Oak Ridge National Laboratory, USA The density-functional tight-binding (DFTB) method [1] is an approximation to density fu…

Simulation of association in water: From ion pairing to crystal growth

Professor Julian Gale Curtin Institute for Computation/School of Molecular and Life Sciences, Curtin University, PO Box U1987, Perth, WA 6845, Australia Many fundamental processes in nature are dri…

Using molecular modeling to uncover nanoplastics-biomolecule interactions

Prof. Dr Oldamur Hollóczki Department of Physical Chemistry, University of Debrecen, Egyetem tér 1., 4032 Debrecen, Hungary Through the fragmentation of plastic waste, micro- and nanoplastics (MNPs…

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