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Theoretical and Computational Chemistry

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Justin Villard

3 results in Authors: Justin Villard

Theoretical and Computational Chemistry

Structure and dynamics of liquid water from ab initio simulations: Adding Minnesota density functionals to Jacob’s ladder

Justin Villard, Ursula Rothlisberger

Version 1 posted 31 October 2023

358

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Theoretical and Computational Chemistry

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version 1 posted 20 April 2023

363

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Theoretical and Computational Chemistry

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Justin Villard, Murat Kılıç, Ursula Rothlisberger

Version 1 posted 28 October 2022

230

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