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implicit solvent models

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4 results in Keywords: implicit solvent models

Physical Chemistry

Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations

Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, Marko M. Melander

Version 2 posted 03 July 2024

736

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Theoretical and Computational Chemistry

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Mackenzie Taylor, Haibo Yu, Junming Ho

Version 1 posted 16 August 2022

756

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Theoretical and Computational Chemistry

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 1 posted 12 October 2020

1,067

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5

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Theoretical and Computational Chemistry

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon

Version 1 posted 08 October 2020

443

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