Search

Categories

Chemical Engineering and Industrial Chemistry

(1)

Earth, Space, and Environmental Chemistry

(1)

Physical Chemistry

(3)

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(3)

Published Date

Last 3 years

(3)

Last 12 months

(1)

Keywords

Finite-Size Effects

Authors

3 results in Keywords: Finite-Size Effects

Theoretical and Computational Chemistry

Computing Accurate True Self-Diffusion Coefficients and Shear Viscosities Using the OrthoBoXY-Approach

Johanna Busch, Dietmar Paschek

Version 1 posted 15 November 2023

257

Downloads

Physical Chemistry

Finite-size Effects on the Calculation of X-ray Scattering from Molecular Dynamics Simulations

Asmus Ougaard Dohn, Verena Isabell Markmann, Amke Nimmrich, Kristoffer Haldrup, Klaus Braagaard Møller, Martin Meedom Nielsen

Version 2 posted 22 June 2023

419

Downloads

Chemical Engineering and Industrial Chemistry

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

517

Downloads