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Theoretical and Computational Chemistry

Working Paper

Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach

Braden Kelly, William Smith

Version 3 posted 07 January 2020

1,287

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Theoretical and Computational Chemistry

Working Paper

Quantum-Classical Transition Analogy of Diffusion-Mobility Relation for Organic Semiconductors

K. NAVAMANI

Version 1 posted 29 December 2022

84

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Catalysis

Working Paper

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

Gregory Collinge, Devyani Sharma, Jean-Sabin McEwen, Mark Saeys

Version 3 posted 05 August 2022

906

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Theoretical and Computational Chemistry

Working Paper

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Braden Kelly, William Smith

Version 2 posted 11 June 2020

765

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Chemical Education

Working Paper

Dissecting the polymorphism of chemical potential numerically and analytically

Yingbin Ge

Version 1 posted 01 November 2022

156

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Physical Chemistry

Working Paper

A Non-Equilibrium Thermodynamics-Based View of the Kinetics of Autocatalytic Reactions – a Simple Illustrative Example

Miloslav Pekař

Version 1 posted 23 June 2020

413

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Catalysis

Working Paper

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

Mengru Li, Sung Sakong, Axel Gross

Version 1 posted 05 April 2021

436

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Materials Science

Working Paper

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

Diego Cortes-Arriagada, Kerry Wrighton-Araneda

Version 2 posted 22 April 2021

315

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Physical Chemistry

Working Paper

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

547

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6

Citations

Theoretical and Computational Chemistry

Working Paper

Electronegativity Equilibration

Francesco Sessa, Martin Rahm

Version 2 posted 02 June 2022

643

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11 results in chemical potential in Keywords: chemical potential

Alchemical Hydration Free Energy Calculations Using Molecular Dynamics with Explicit Polarization and Induced Polarity Decoupling: An On-the-Fly Approach

Quantum-Classical Transition Analogy of Diffusion-Mobility Relation for Organic Semiconductors

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

A Simple Method for Including Polarization Effects in Solvation Free Energy Calculations When Using Fixed-Charge Force Fields: Alchemically Polarized Charges.

Dissecting the polymorphism of chemical potential numerically and analytically

A Non-Equilibrium Thermodynamics-Based View of the Kinetics of Autocatalytic Reactions – a Simple Illustrative Example

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

Removal of Water-Soluble Inorganic Arsenicals with Phosphorene Oxide Nanoadsorbents: A First-Principles Study

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

Electronegativity Equilibration

11 results in Keywords: chemical potential