Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
Yimin Wang , Xinchuan Huang , Benjamin C. Shepler , Bastiaan J. Braams
Journal of Chemical Physics 134 ( 9) 094509 -094509
189
2011
Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction
Jun Li , Yimin Wang , Bin Jiang , Jianyi Ma
Journal of Chemical Physics 136 ( 4) 041103 -041103
93
2012
Variational Calculations of Vibrational Energies and IR Spectra of trans- and cis-HOCO Using New ab Initio Potential Energy and Dipole Moment Surfaces
Yimin Wang , Stuart Carter , Joel M. Bowman
The Journal of Physical Chemistry A 117 ( 39) 9343 -9352
21
2013
Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals.
Xinchuan Huang , Ryan C. Fortenberry , Yimin Wang , Joseph S. Francisco
Journal of Physical Chemistry A 117 ( 32) 6932 -6939
24
2013
Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl-Water Clusters.
Amit K. Samanta , Yimin Wang , John S. Mancini , Joel M. Bowman
Chemical Reviews 116 ( 9) 4913 -4936
29
2016
Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
Yimin Wang , Joel M. Bowman
Chemical Physics Letters 491 ( 1) 1 -10
79
2010
Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water.
Hanchao Liu , Yimin Wang , Joel M. Bowman
Journal of Physical Chemistry B 120 ( 8) 1735 -1742
15
2016
Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm(-1) Is in Near-Quantitative Agreement with Experiment.
Hanchao Liu , Yimin Wang , Joel M. Bowman
Journal of Physical Chemistry B 120 ( 10) 2824 -2828
13
2016
Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih
Hanchao Liu , Yimin Wang , Joel M. Bowman
Journal of Physical Chemistry B 118 ( 49) 14124 -14131
16
2014
Reduced-dimensional quantum approach to tunneling splittings using saddle-point normal coordinates.
Eugene Kamarchik , Yimin Wang , Joel Bowman
Journal of Physical Chemistry A 113 ( 26) 7556 -7562
20
2009
One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode
Yimin Wang , Joel M. Bowman
Journal of Chemical Physics 129 ( 12) 121103
35
2008
Mode-specific tunneling using the Qim path: Theory and an application to full-dimensional malonaldehyde
Yimin Wang , Joel M. Bowman
The Journal of Chemical Physics 139 ( 15) 154303 -154303
33
2013
Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.
Yimin Wang , Joel M. Bowman , Eugene Kamarchik
Journal of Chemical Physics 144 ( 11) 114311 -114311
8
2016
A combined experimental and computational study on the ionization energies of the cyclic and linear C3H isomers.
Ralf I. Kaiser , Leonid Belau , Stephen R. Leone , Musahid Ahmed
ChemPhysChem 8 ( 8) 1236 -1239
28
2007
The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces.
Lucas Koziol , Yimin Wang , Bastiaan J. Braams , Joel M. Bowman
Journal of Chemical Physics 128 ( 20) 204310 -204310
25
2008
Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.
Yimin Wang , Bastiaan J. Braams , Joel M. Bowman , Stuart Carter
Journal of Chemical Physics 128 ( 22) 224314 -224319
125
2008
Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment
Hanchao Liu , Yimin Wang , Joel M. Bowman
Journal of Chemical Physics 142 ( 19) 194502
33
2015
Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small Water and HCl Clusters
Amit K. Samanta , Gábor Czakó , Yimin Wang , John S. Mancini
Accounts of Chemical Research 47 ( 8) 2700 -2709
31
2014
Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface
Yimin Wang , Joel M. Bowman , Xinchuan Huang
Journal of Chemical Physics 133 ( 11) 111103 -111103
9
2010
Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface.
Jun Li , Changjian Xie , Jianyi Ma , Yimin Wang
Journal of Physical Chemistry A 116 ( 21) 5057 -5067
47
2012