Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b09217 ◽

2017 ◽

Vol 121 (49) ◽

pp. 9485-9494 ◽

Author(s):

Kseniia A. Korchagina ◽

Fernand Spiegelman ◽

Jérôme Cuny

Keyword(s):

Molecular Dynamics ◽

Water Clusters ◽

Small Water ◽

Induced Reaction

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A molecular dynamics study of small water clusters comparing two flexible models for water

Zeitschrift für Physik D ◽

10.1007/bf01426633 ◽

1996 ◽

Vol 36 (2) ◽

pp. 171-183 ◽

Author(s):

Z. B. G�ven� ◽

M. A. Anderson

Keyword(s):

Molecular Dynamics ◽

Water Clusters ◽

Small Water ◽

Flexible Models

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Solid-liquid phase transition in small water clusters: a molecular dynamics simulation study

Molecular Physics ◽

10.1080/00268970110105406 ◽

2002 ◽

Vol 100 (7) ◽

pp. 941-951 ◽

Author(s):

ANDREI V. EGOROV ◽

ELENA N. BRODSKAYA ◽

AATTO LAAKSONEN

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Phase ◽

Simulation Study ◽

Water Clusters ◽

Dynamics Simulation ◽

Liquid Phase Transition ◽

Small Water ◽

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A molecular dynamics study of structural transitions in small water clusters in the presence of an external electric field

The Journal of Chemical Physics ◽

10.1063/1.1388545 ◽

2001 ◽

Vol 115 (9) ◽

pp. 4175-4185 ◽

Author(s):

Alice Vegiri ◽

Sergei V. Schevkunov

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

External Electric Field ◽

Water Clusters ◽

Structural Transitions ◽

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Ab initio Direct Molecular Dynamics Studies of Atmospheric Reactions: Interconversion of Nitronium Ion and Nitric Acid in Small Water Clusters

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812776815_0006 ◽

2002 ◽

pp. 187-244 ◽

Author(s):

Yasuyuki Ishikawa ◽

R. C. Binning

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Ab Initio ◽

Water Clusters ◽

Atmospheric Reactions ◽

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The effect of ions on solid–liquid phase transition in small water clusters. A molecular dynamics simulation study

The Journal of Chemical Physics ◽

10.1063/1.1557523 ◽

2003 ◽

Vol 118 (14) ◽

pp. 6380-6386 ◽

Author(s):

Andrei V. Egorov ◽

Elena N. Brodskaya ◽

Aatto Laaksonen

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Phase ◽

Simulation Study ◽

Water Clusters ◽

Dynamics Simulation ◽

Liquid Phase Transition ◽

Small Water ◽

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Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach

Journal of Computational Chemistry ◽

10.1002/jcc.25811 ◽

2019 ◽

Vol 40 (16) ◽

pp. 1556-1569 ◽

Author(s):

Dhivya Manogaran

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Water Clusters ◽

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A study of NMR chemical shielding in water clusters derived from molecular dynamics simulations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)03798-p ◽

1994 ◽

Vol 314 (1-2) ◽

pp. 19-30 ◽

Author(s):

D.B. Chesnut ◽

B.E. Rusiloski

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Water Clusters ◽

Chemical Shielding ◽

Dynamics Simulations

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Vibration-rotation-tunneling dynamics in small water clusters

10.2172/10140825 ◽

1992 ◽

Author(s):

Nick Pugliano

Keyword(s):

Water Clusters ◽

Small Water ◽

Vibration Rotation ◽

Tunneling Dynamics

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Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00225 ◽

2015 ◽

Vol 11 (5) ◽

pp. 2126-2136 ◽

Author(s):

J. Coleman Howard ◽

Gregory S. Tschumper

Keyword(s):

Water Clusters ◽

Vibrational Frequencies ◽

Basis Set ◽

Small Water ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Benchmark Structures

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Excess Electron and Lithium Atom Solvation in Water Clusters at Finite Temperature: An ab Initio Molecular Dynamics Study of the Structural, Spectral, and Dynamical Behavior of (H2O)6−and Li(H2O)6

The Journal of Physical Chemistry A ◽

10.1021/jp103139c ◽

2010 ◽

Vol 114 (44) ◽

pp. 11869-11878 ◽

Author(s):

Subha Pratihar ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Finite Temperature ◽

Lithium Atom ◽

Water Clusters ◽

Dynamical Behavior ◽

Excess Electron ◽

Ab Initio Molecular Dynamics

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