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Atomistic insights into the pre-nucleation phase of Zeolitic Imidazolate Frameworks growth

Salvador R G Balestra, Bruno Martínez-Haya, Norge Cruz-Hernández, Dewi W. Lewis, Scott M. Woodley, Rocío Semino, Guillaume Maurin, A. Rabdel Ruiz-Salvador, Said Hamad

Version 2 posted 01 November 2022

357

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Biological and Medicinal 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

254

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Physical Chemistry

Working Paper

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

Mohsen Farshad, Duwage Perera, jayendran Rasaiah

Version 1 posted 24 November 2020

425

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Chemical Engineering and Industrial Chemistry

Working Paper

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Javad Noroozi, William Smith

Version 1 posted 01 July 2021

434

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Theoretical and Computational Chemistry

Working Paper

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, Francesco Paesani

Version 1 posted 29 April 2022

642

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

Daipayan Sarkar, Ian Santiago, Josh Vermaas

Version 1 posted 23 September 2022

164

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Theoretical and Computational Chemistry

Working Paper

Central role of entropy in thermodynamics

Mohsen Farshad

Version 1 posted 08 December 2022

180

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Physical Chemistry

Working Paper

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 2 posted 08 March 2019

1,197

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Theoretical and Computational Chemistry

Working Paper

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Robert Hall, Tom Dixon, Alex Dickson

Version 1 posted 27 February 2020

489

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Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Version 1 posted 29 July 2020

268

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53 results in free energy in Keywords: free energy

Atomistic insights into the pre-nucleation phase of Zeolitic Imidazolate Frameworks growth

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

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

Central role of entropy in thermodynamics

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

53 results in Keywords: free energy