Search

Categories

Materials Chemistry

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(2)

Last 3 years

(2)

Last 12 months

(1)

Last 6 months

(1)

Keywords

Implicit solvent models

Authors

4 results in Keywords: Implicit solvent models

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

Downloads

5

Citations

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

761

Downloads

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

Downloads

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

Downloads