Machine Learning-Guided Approach for Studying Solvation Environments

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Machine intelligence greatly impacts almost all domains of our societies. It is profoundly changing the field of mechanical engineering with new technical possibilities and processes. The education of future engineers also needs to adapt in terms of techni ...

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A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

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Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

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Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

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Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Nicola Marzari, Francesco Nattino

AMER CHEMICAL SOC2020

Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Federico Grasselli

American Physical Society2020

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Michele Ceriotti, Anne-Clémence Corminboeuf, Kevin Rossi, Veronika Juraskova

AMER CHEMICAL SOC2020