Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solution

Anan Tongraar; Bernd Michael Rode

doi:10.1039/b310825b

Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solution

Physical Chemistry Chemical Physics ◽

10.1039/b310825b ◽

2004 ◽

Vol 6 (2) ◽

pp. 411 ◽

Cited By ~ 9

Author(s):

Anan Tongraar ◽

Bernd Michael Rode

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Aqueous Ammonia ◽

Ammonia Solution ◽

Dynamics Simulation ◽

Aqueous Ammonia Solution

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A Born−Oppenheimer Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation on Preferential Solvation of Na+in Aqueous Ammonia Solution

The Journal of Physical Chemistry A ◽

10.1021/jp003395h ◽

2001 ◽

Vol 105 (2) ◽

pp. 506-510 ◽

Cited By ~ 14

Author(s):

Anan Tongraar ◽

Bernd Michael Rode

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Aqueous Ammonia ◽

Preferential Solvation ◽

Ammonia Solution ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Aqueous Ammonia Solution

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Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/b107786d ◽

2002 ◽

Vol 4 (4) ◽

pp. 628-634 ◽

Cited By ~ 20

Author(s):

Anan Tongraar ◽

Kritsana Sagarik ◽

Bernd Michael Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Aqueous Ammonia ◽

Preferential Solvation ◽

Ammonia Solution ◽

Quantum Mechanical ◽

Aqueous Ammonia Solution ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Zn Alloys

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulation

Acta Materialia ◽

10.1016/s1359-6454(03)00213-1 ◽

2003 ◽

Vol 51 (13) ◽

pp. 3885-3893 ◽

Cited By ~ 17

Author(s):

H.R. Gong ◽

L.T. Kong ◽

W.S. Lai ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Phase Formation ◽

Ab Initio Calculation ◽

Metastable Phase ◽

Ion Beam ◽

Dynamics Simulation ◽

Ion Beam Mixing ◽

Metastable Phase Formation

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Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Chemical Geology ◽

10.1016/j.chemgeo.2019.119460 ◽

2020 ◽

Vol 534 ◽

pp. 119460

Author(s):

Sebastien N. Kerisit ◽

Micah P. Prange

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Cited By ~ 21

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab-initio molecular dynamics simulation on nano-system under external pressure

Science in China Series A Mathematics ◽

10.1360/04za0008 ◽

2004 ◽

Vol 47 (7) ◽

pp. 92 ◽

Cited By ~ 1

Author(s):

Min JI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

External Pressure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.025 ◽

2018 ◽

Vol 149 ◽

pp. 143-152

Author(s):

Haitao Wang ◽

En-Hou Han

Keyword(s):

Molecular Dynamics ◽

Stainless Steel ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reaction Behavior ◽

High Temperature Water ◽

Temperature Water

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H/D Isotope Effect on The Lithium Bonded Cluster by ab initio Path Integral Molecular Dynamics Simulation

Recent Progress in Computational Sciences and Engineering (2 vols) ◽

10.1201/b12066-81 ◽

2006 ◽

pp. 1098-1101

Author(s):

A Hayashi ◽

M Shiga ◽

M Tachikawaa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Isotope Effect ◽

Path Integral ◽

Dynamics Simulation

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