Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)32+/3+and Ru(H2O)62+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

Robert Seidel; Manfred Faubel; Bernd Winter; Jochen Blumberger

doi:10.1021/ja9047834

Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)32+/3+and Ru(H2O)62+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

Journal of the American Chemical Society ◽

10.1021/ja9047834 ◽

2009 ◽

Vol 131 (44) ◽

pp. 16127-16137 ◽

Cited By ~ 52

Author(s):

Robert Seidel ◽

Manfred Faubel ◽

Bernd Winter ◽

Jochen Blumberger

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Photoemission Spectroscopy

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Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

Chemistry Letters ◽

10.1246/cl.210132 ◽

2021 ◽

Author(s):

Tatsuya Joutsuka ◽

Koji Ando

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Density Functional ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Functional Theory

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Energy Levels and Redox Properties of Aqueous Mn2+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp101527v ◽

2010 ◽

Vol 114 (28) ◽

pp. 9173-9182 ◽

Cited By ~ 40

Author(s):

Jan Moens ◽

Robert Seidel ◽

Paul Geerlings ◽

Manfred Faubel ◽

Bernd Winter ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Energy Levels ◽

Redox Properties ◽

Dynamics Simulation ◽

Photoemission Spectroscopy

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Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

10.5772/intechopen.84126 ◽

2019 ◽

Cited By ~ 1

Author(s):

Ambrish Singh ◽

Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

Yuanhua Lin

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

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Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1674695 ◽

2019 ◽

Vol 38 (14) ◽

pp. 4325-4335 ◽

Cited By ~ 6

Author(s):

Sathishkumar Chinnasamy ◽

Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

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Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

Biology ◽

10.3390/biology1020245 ◽

2012 ◽

Vol 1 (2) ◽

pp. 245-259

Author(s):

Yoshifumi Fukunishi ◽

Saki Hongo ◽

Masami Lintuluoto ◽

Hiroshi Matsuo

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Energy Profile ◽

Free Energy Profile

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Molecular dynamics simulation of formamide in water using density functional theory and classical potentials

The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

pp. 1117-1125 ◽

Cited By ~ 32

Author(s):

S. Chalmet ◽

M. F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory

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3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2017.09.009 ◽

2020 ◽

Vol 13 (1) ◽

pp. 1052-1078 ◽

Cited By ~ 9

Author(s):

Anand Balupuri ◽

Pavithra K. Balasubramanian ◽

Seung Joo Cho

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

3D Qsar ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Pyrimidine Derivatives

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Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

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Free energy and scalings for polymer translocation through a nanopore: A molecular dynamics simulation study combined with milestoning

Physics Letters A ◽

10.1016/j.physleta.2011.12.014 ◽

2012 ◽

Vol 376 (4) ◽

pp. 290-292 ◽

Cited By ~ 3

Author(s):

Xiang-Gui Xue ◽

Li Zhao ◽

Zhong-Yuan Lu ◽

Ze-Sheng Li

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Polymer Translocation

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Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids

Scientific Computing and Algorithms in Industrial Simulations ◽

10.1007/978-3-319-62458-7_14 ◽

2017 ◽

pp. 265-284

Author(s):

Thorsten Köddermann ◽

Martin R. Schenk ◽

Marco Hülsmann ◽

Andreas Krämer ◽

Karl N. Kirschner ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Ionic Liquids ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Energy Profiles ◽

Free Energy Profiles

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