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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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radial distribution functions

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5 results in Keywords: radial distribution functions

Physical Chemistry

EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules

Siqin Cao, Michael Kalin, Xuhui Huang

Version 1 posted 31 October 2022

433

Downloads

Physical Chemistry

Predicting the properties of salt water using neural network potentials and continuum solvent theory

Joshua Pagotto, Junji Zhang, Timothy Duignan

Version 1 posted 09 June 2022

591

Downloads

6

Citations

Theoretical and Computational Chemistry

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.

Timothy Duignan

Version 2 posted 22 October 2021

676

Downloads

1

Citations

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

442

Downloads

Theoretical and Computational Chemistry

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph

Version 1 posted 02 February 2021

529

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1

Citations