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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

517

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Nanoscience

Working Paper

Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study

Sumit Naskar, Vladimiro Mujica, Carmen Herrmann

Version 1 posted 21 November 2022

473

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Catalysis

Working Paper

Repurposing a catalytic cycle for transient self-assembly

Shuntaro Amano, Thomas Hermans

Version 1 posted 12 April 2024

382

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Organic Chemistry

Working Paper

Chemically Fueled Transient Geometry Changes in Diphenic Acids

Isuru Jayalath, Hehe Wang, Georgia Mantel, Lasith S. Kariyawasam, Scott Hartley

Version 1 posted 17 August 2020

337

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Theoretical and Computational Chemistry

Working Paper

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun

Version 2 posted 10 January 2019

1,331

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Organic Chemistry

Working Paper

Substituent Effects on Transient, Carbodiimide-Fueled Geometry Changes in Diphenic Acids

Isuru Jayalath, Madelyn Gerken, Georgia Mantel, Scott Hartley

Version 1 posted 09 June 2021

301

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1

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Organic Chemistry

Working Paper

Carbodiimide-induced formation of transient polyether cages

Mohammad Mosharraf Hossain, Isuru M. Jayalath, Renuka Baral, C. Scott Hartley

Version 1 posted 09 May 2022

225

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Theoretical and Computational Chemistry

Working Paper

Dissociation Rate Calculation via Constant-force Steered Molecular Dynamics Simulation

Shinji Iida, Tomoshi Kameda

Version 2 posted 17 November 2022

644

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1

Citations

Physical Chemistry

Working Paper

Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

Kaitlyn Dwelle, Adam Willard

Version 1 posted 15 July 2019

696

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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

1,213

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10 results in Nonequilibrium in Keywords: Nonequilibrium

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

Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study

Repurposing a catalytic cycle for transient self-assembly

Chemically Fueled Transient Geometry Changes in Diphenic Acids

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Substituent Effects on Transient, Carbodiimide-Fueled Geometry Changes in Diphenic Acids

Carbodiimide-induced formation of transient polyether cages

Dissociation Rate Calculation via Constant-force Steered Molecular Dynamics Simulation

Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

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

10 results in Keywords: Nonequilibrium