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Dario Rocca

5 results in Authors: Dario Rocca

Theoretical and Computational Chemistry

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Version 1 posted 01 February 2018

1,013

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Theoretical and Computational Chemistry

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

Tomas Bucko, Monika Gešvandtnerová, Dario Rocca

Version 2 posted 02 July 2020

1,110

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Theoretical and Computational Chemistry

Beyond conformational control: effects of noncovalent interactions on electronic properties of conjugated polymers

Bin Liu, Dario Rocca, He Yan, Ding Pan

Version 3 posted 19 October 2021

702

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Methanol Carbonylation over Acid Mordenite: Insights from Ab Initio Molecular Dynamics and Machine Learning Thermodynamic Perturbation Theory

Monika Gešvandtnerová, Dario Rocca, Tomas Bucko

Version 1 posted 03 February 2021

352

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Theoretical and Computational Chemistry

Coupled cluster finite temperature simulations of periodic materials via machine learning

Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca

Version 1 posted 10 April 2023

419

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