Publications

Rigidity percolation and the spatial heterogeneity of soft modes in disordered materials
VK de Souza, P Harrowell
Proceedings of the National Academy of Sciences
(2009)
106
Energy landscapes for diffusion: Analysis of cage-breaking processes (13 pages).
VK de Souza, DJ Wales
J. Chem. Phys.
(2008)
129
Equilibrium density of states and thermodynamic properties of a model glass former
F Calvo, TV Bogdan, VK de Souza, DJ Wales
Journal of Chemical Physics
(2007)
127
Correlation effects and super-Arrhenius diffusion in binary Lennard-Jones mixtures (12 pages).
VK de Souza, DJ Wales
Phys. Rev. B
(2006)
74
Super-Arrhenius Diffusion in an Undercooled Binary Lennard-Jones Liquid Results from a Quantifiable Correlation Effect
VK de Souza, DJ Wales
Phys Rev Lett
(2006)
96
Diagnosing broken ergodicity using an energy fluctuation metric (9 pages)
VK de Souza, DJ Wales
J. Chem. Phys.
(2005)
123
Chemical documents: machine understanding and automated information extraction.
JA Townsend, SE Adams, CA Waudby, VK de Souza, JM Goodman, P Murray-Rust
Organic & biomolecular chemistry
(2004)
2

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Click on an image to view animations from Energy Landscapes of Model Knotted Polymers, Journal of Chemical Theory and Computation, Tongfan Hao, Yinghao Ge, Mark A. Miller, Agustin L. N. Francesco, David J. Wales, DOI 10.1021/acs.jctc.5c01005

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