Search

Categories

Chemical Engineering and Industrial Chemistry

(1)

Earth, Space, and Environmental Chemistry

(2)

Materials Chemistry

(1)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Last 3 years

(3)

Keywords

RESP Charges

Authors

3 results in Keywords: RESP Charges

Theoretical and Computational Chemistry

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Andreia Fortuna, Paulo J. Costa

Version 1 posted 20 September 2023

168

Downloads

Earth, Space, and Environmental Chemistry

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

289

Downloads

3

Citations

Chemical Engineering and Industrial Chemistry

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Version 1 posted 13 December 2022

222

Downloads

1

Citations