Search

Chemistry

Working Paper

Understanding Conformational Entropy in Small Molecules

Lucian Chan, Garrett Morris, Geoffrey Hutchison

Version 2 posted 01 March 2021

4,049

Downloads

Chemistry

Working Paper

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,933

Downloads

Chemistry

Working Paper

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

Zhongyue Yang, Natalia Hajlasz, Heather Kulik

Version 1 posted 01 February 2022

486

Downloads

Chemistry

Working Paper

On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units

Loukas Kollias, David Cantu, Vassiliki-Alexandra Glezakou, Roger Rousseau, Matteo Salvalaglio

Version 4 posted 13 July 2020

1,473

Downloads

Chemistry

Working Paper

Explaining the entropy concept and entropy components

Marko Popovic

Version 1 posted 25 September 2017

5,361

Downloads

Chemistry

Working Paper

Manifestation of Energy and Entropy of Particles in a Box

Mohsen Farshad

Version 1 posted 17 January 2022

630

Downloads

Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

431

Downloads

Chemistry

Working Paper

Host-Guest Systems for the SAMPL9 Blinded Prediction Challenge: Phenothiazine as a Privileged Scaffold for Binding to Cyclodextrins

Brenda Andrade, Ashley Chen, Michael K. Gilson

Version 3 posted 14 December 2023

773

Downloads

Chemistry

Working Paper

Giant Redox Entropy in the Intercalation Chemistry of MOF Nanocrystals with Confined Pores

Jiawei Huang, Checkers Marshall, Kasinath Ojha, Meikun Shen, Stephen Golledge, Kentaro Kadota, Jacob McKenzie, Kevin Fabrizio, James Mitchell, Faiqa Khaliq, Carl Brozek

Version 1 posted 06 December 2022

545

Downloads

Chemistry

Working Paper

Defining the Temperature of an Isolated Molecule

Mario BARBATTI

Version 2 posted 03 March 2022

996

Downloads

Refine Search

41 results in Entropy in Keywords: Entropy

Understanding Conformational Entropy in Small Molecules

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Computational Modeling of Conformer Stability in Benenodin-1, A Thermally-Actuated Lasso Peptide Switch

On the Role of Enthalpic and Entropic Contributions on the Conformational Free Energy Landscape of MIL-101(Cr) Structural Building Units

Explaining the entropy concept and entropy components

Manifestation of Energy and Entropy of Particles in a Box

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Host-Guest Systems for the SAMPL9 Blinded Prediction Challenge: Phenothiazine as a Privileged Scaffold for Binding to Cyclodextrins

Giant Redox Entropy in the Intercalation Chemistry of MOF Nanocrystals with Confined Pores

Defining the Temperature of an Isolated Molecule

41 results in Keywords: Entropy