Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol–Water Solution: Solvation Structure, Mechanism, and Kinetics

Marshall T. McDonnell; Haixuan Xu; David J. Keffer

doi:10.1021/acs.jpcb.6b02445

Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol–Water Solution: Solvation Structure, Mechanism, and Kinetics

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b02445 ◽

2016 ◽

Vol 120 (23) ◽

pp. 5223-5242 ◽

Cited By ~ 4

Author(s):

Marshall T. McDonnell ◽

Haixuan Xu ◽

David J. Keffer

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Water Solution ◽

Triethylene Glycol ◽

Ab Initio Molecular Dynamics ◽

Solvation Structure ◽

Mechanism And Kinetics ◽

Dynamics Simulations

Download Full-text

Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms

The Journal of Physical Chemistry B ◽

10.1021/jp061321l ◽

2006 ◽

Vol 110 (22) ◽

pp. 11014-11019 ◽

Cited By ~ 14

Author(s):

Filippo De Angelis ◽

Francesco Tarantelli ◽

Sergio Alunni

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Reaction Mechanisms ◽

Water Solution ◽

Ab Initio Molecular Dynamics ◽

Elimination Reactions ◽

Dynamics Simulations

Download Full-text

Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra

High Performance Computing in Science and Engineering, Garching/Munich 2009 ◽

10.1007/978-3-642-13872-0_58 ◽

2010 ◽

pp. 699-708

Author(s):

Jian Sun ◽

Harald Forbert ◽

David Bosquet ◽

Dominik Marx

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Vibrational Spectra ◽

Ab Initio Molecular Dynamics ◽

Solvation Structure ◽

Dynamics Simulations

Download Full-text

Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c03821 ◽

2020 ◽

Vol 124 (32) ◽

pp. 6986-6997

Author(s):

Lilian T. F. de M. Camargo ◽

Roberta Signini ◽

Allane C. C. Rodrigues ◽

Yago Francisco Lopes ◽

Ademir J. Camargo

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Amino Group ◽

Solvation Structure ◽

Dynamics Simulations

Download Full-text

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct300091w ◽

2012 ◽

Vol 8 (10) ◽

pp. 3526-3535 ◽

Cited By ~ 140

Author(s):

Christopher N. Rowley ◽

Benoı̂t Roux

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Ab Initio Molecular Dynamics ◽

Solvation Structure ◽

Dynamics Simulations ◽

High Level

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text