Structure and vibrational spectra of small water clusters from first principles simulations

Dongdong Kang; Jiayu Dai; Yong Hou; Jianmin Yuan

doi:10.1063/1.3462278

Structure and vibrational spectra of small water clusters from first principles simulations

The Journal of Chemical Physics ◽

10.1063/1.3462278 ◽

2010 ◽

Vol 133 (1) ◽

pp. 014302 ◽

Cited By ~ 35

Author(s):

Dongdong Kang ◽

Jiayu Dai ◽

Yong Hou ◽

Jianmin Yuan

Keyword(s):

Vibrational Spectra ◽

First Principles ◽

Water Clusters ◽

Small Water

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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 ◽

Cited By ~ 14

Author(s):

Z. B. G�ven� ◽

M. A. Anderson

Keyword(s):

Molecular Dynamics ◽

Water Clusters ◽

Small Water ◽

Flexible Models

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Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

The Journal of Chemical Physics ◽

10.1063/1.1423941 ◽

2002 ◽

Vol 116 (4) ◽

pp. 1493-1499 ◽

Cited By ~ 283

Author(s):

Sotiris S. Xantheas ◽

Christian J. Burnham ◽

Robert J. Harrison

Keyword(s):

First Principles ◽

Water Clusters ◽

Interaction Models

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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 ◽

Cited By ~ 6

Author(s):

Kseniia A. Korchagina ◽

Fernand Spiegelman ◽

Jérôme Cuny

Keyword(s):

Molecular Dynamics ◽

Water Clusters ◽

Small Water ◽

Induced Reaction

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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 ◽

Cited By ~ 36

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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Strain-dependent vibrational spectra and elastic modulus of poly(p-phenylene terephtalamide) from first-principles calculations

Polymer ◽

10.1016/j.polymer.2017.03.073 ◽

2017 ◽

Vol 116 ◽

pp. 133-142 ◽

Cited By ~ 2

Author(s):

Lorenzo Avanzini ◽

Luigi Brambilla ◽

Claudia Marano ◽

Alberto Milani

Keyword(s):

Elastic Modulus ◽

Vibrational Spectra ◽

First Principles ◽

First Principles Calculations ◽

Strain Dependent

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Thermally Induced Hydrogen-Bond Rearrangements in Small Water Clusters and the Persistent Water Tetramer

ACS Omega ◽

10.1021/acsomega.9b03326 ◽

2019 ◽

Vol 4 (27) ◽

pp. 22581-22590 ◽

Cited By ~ 3

Author(s):

Nagaprasad Reddy Samala ◽

Noam Agmon

Keyword(s):

Hydrogen Bond ◽

Water Clusters ◽

Thermally Induced ◽

Small Water

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A combined density functional theory/molecular mechanics formalism and its application to small water clusters

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09453-7 ◽

1997 ◽

Vol 412 (1-2) ◽

pp. 121-133 ◽

Cited By ~ 17

Author(s):

X.P Long ◽

J.B Nicholas ◽

M.F Guest ◽

R.L Ornstein

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Water Clusters ◽

Functional Theory ◽

Small Water

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Monte Carlo simulations of small water clusters: microcanonical vs canonical ensemble

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00981-8 ◽

2002 ◽

Vol 361 (3-4) ◽

pp. 291-297 ◽

Cited By ~ 19

Author(s):

M.A. Carignano

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Canonical Ensemble ◽

Water Clusters ◽

Small Water

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Vacuum Ultraviolet (VUV) Photoionization of Small Water Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp075263v ◽

2007 ◽

Vol 111 (40) ◽

pp. 10075-10083 ◽

Cited By ~ 110

Author(s):

Leonid Belau ◽

Kevin R. Wilson ◽

Stephen R. Leone ◽

Musahid Ahmed

Keyword(s):

Vacuum Ultraviolet ◽

Water Clusters ◽

Small Water ◽

Vuv Photoionization

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