Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration

In order to obtain the high photocatalytic performance, co-catalysts loading is the most commonly used, which is economically disadvantaged and environmental pollution. Here, we combine the strategy of controllable thickness...

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Free Energy Simulations of Methane Solvation: A Study of Integrand Convergence Properties Using Thermodynamic Integration

10.1063/1.41308 ◽

1991 ◽

Author(s):

S. Fleischman

Keyword(s):

Free Energy ◽

Thermodynamic Integration ◽

Convergence Properties ◽

Energy Simulations

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Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00557 ◽

2018 ◽

Vol 14 (12) ◽

pp. 6472-6483 ◽

Cited By ~ 4

Author(s):

Niko Prasetyo ◽

Thomas S. Hofer

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Molecular Mechanics ◽

Simulation Study ◽

Thermodynamic Integration ◽

Quantum Mechanical ◽

Hydration Free Energy ◽

Structure Dynamics

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Grain-boundary free energy via thermodynamic integration

The Journal of Chemical Physics ◽

10.1063/1.2162890 ◽

2006 ◽

Vol 124 (6) ◽

pp. 064707 ◽

Cited By ~ 3

Author(s):

Mark T. Lusk ◽

Michael R. Fellinger ◽

Paul D. Beale

Keyword(s):

Free Energy ◽

Grain Boundary ◽

Thermodynamic Integration

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Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137708 ◽

2020 ◽

Vol 754 ◽

pp. 137708

Author(s):

Li Yang ◽

Changjun Peng ◽

Honglai Liu

Keyword(s):

Free Energy ◽

Polychlorinated Biphenyls ◽

Partition Coefficient ◽

Solvation Free Energy ◽

Thermodynamic Integration

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Triangular tessellation scheme for the adsorption free energy at the liquid-liquid interface: Towards nonconvex patterned colloids

Physical Review E ◽

10.1103/physreve.80.051405 ◽

2009 ◽

Vol 80 (5) ◽

Cited By ~ 23

Author(s):

Joost de Graaf ◽

Marjolein Dijkstra ◽

René van Roij

Keyword(s):

Free Energy ◽

Liquid Interface ◽

Adsorption Free Energy ◽

Triangular Tessellation

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Forging the missing link in free energy estimations: λ-WHAM in thermodynamic integration, overlap histogramming, and free energy perturbation

Chemical Physics Letters ◽

10.1016/j.cplett.2007.04.009 ◽

2007 ◽

Vol 440 (1-3) ◽

pp. 155-159 ◽

Cited By ~ 11

Author(s):

Hongzhi Li ◽

Wei Yang

Keyword(s):

Free Energy ◽

Thermodynamic Integration ◽

Free Energy Perturbation ◽

Missing Link ◽

Energy Perturbation

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Comparison of estimates of free energy for binding of mono- and di-substituted benzenes with α-cyclodextrin obtained by single-step perturbation and thermodynamic integration

Journal of Inclusion Phenomena and Macrocyclic Chemistry ◽

10.1007/s10847-006-9257-0 ◽

2007 ◽

Vol 57 (1-4) ◽

pp. 375-377 ◽

Cited By ~ 4

Author(s):

M. I. El-Barghouthi ◽

M. Schenk ◽

M. B. Zughul ◽

A. A. Badwan ◽

W. F. Gunsteren

Keyword(s):

Free Energy ◽

Single Step ◽

Thermodynamic Integration ◽

Substituted Benzenes

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Calculations of the free energy of dislocation defects in lamellae forming diblock copolymers using thermodynamic integration

Journal of Micro/Nanolithography MEMS and MOEMS ◽

10.1117/1.jmm.15.2.023505 ◽

2016 ◽

Vol 15 (2) ◽

pp. 023505 ◽

Cited By ~ 8

Author(s):

Andrew J. Peters ◽

Richard A. Lawson ◽

Benjamin D. Nation ◽

Peter J. Ludovice ◽

Clifford L. Henderson

Keyword(s):

Free Energy ◽

Diblock Copolymers ◽

Thermodynamic Integration ◽

Dislocation Defects

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