Search

Categories

Earth, Space, and Environmental Chemistry

(1)

Physical Chemistry

(3)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Over 3 years

(2)

Last 3 years

(1)

Keywords

Configurational Sampling

Authors

3 results in Keywords: Configurational Sampling

Theoretical and Computational Chemistry

Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect Nonequilibrium Free Energy Simulations at QM levels

Zhaoxi Sun, Qiaole He

Version 2 posted 04 October 2021

513

Downloads

Earth, Space, and Environmental Chemistry

Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén, Hanna Vehkamäki, Jonas Elm

Version 1 posted 25 September 2023

218

Downloads

Physical Chemistry

BAR-based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region

Zhaoxi Sun, Zhirong Liu

Version 3 posted 30 March 2021

559

Downloads