Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

Elizabeth C. Beret; José M. Martínez; Rafael R. Pappalardo; Enrique Sánchez Marcos; Nikos L. Doltsinis; Dominik Marx

doi:10.1021/ct800010q

Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct800010q ◽

2008 ◽

Vol 4 (12) ◽

pp. 2108-2121 ◽

Cited By ~ 46

Author(s):

Elizabeth C. Beret ◽

José M. Martínez ◽

Rafael R. Pappalardo ◽

Enrique Sánchez Marcos ◽

Nikos L. Doltsinis ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b04618 ◽

2019 ◽

Vol 123 (31) ◽

pp. 6823-6829 ◽

Cited By ~ 3

Author(s):

Christopher D. Daub ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Formic Acid ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Lithium Bromide ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.4977093 ◽

2017 ◽

Vol 146 (9) ◽

pp. 094303 ◽

Cited By ~ 3

Author(s):

Yoshiyuki Kubota ◽

Toshiharu Ohnuma ◽

Tomáš Bučko

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Carbon Dioxide Capture ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution–Air Interface

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b10552 ◽

2019 ◽

Vol 123 (3) ◽

pp. 729-737 ◽

Cited By ~ 2

Author(s):

Christopher D. Daub ◽

Vesa Hänninen ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Lithium Bromide ◽

Ab Initio Molecular Dynamics ◽

Air Interface ◽

Dynamics Simulations

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Ab initio molecular dynamics simulations of β-d-glucose and β-d-xylose degradation mechanisms in acidic aqueous solution

Carbohydrate Research ◽

10.1016/j.carres.2005.07.021 ◽

2005 ◽

Vol 340 (14) ◽

pp. 2319-2327 ◽

Cited By ~ 107

Author(s):

Xianghong Qian ◽

Mark R. Nimlos ◽

Mark Davis ◽

David K. Johnson ◽

Michael E. Himmel

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Degradation Mechanisms ◽

Acidic Aqueous Solution ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

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Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Cited By ~ 10

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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