Why many semiempirical molecular orbital theories fail for liquid water and how to fix them

Matthew Welborn; Jiahao Chen; Lee-Ping Wang; Troy Van Voorhis

doi:10.1002/jcc.23887

Why many semiempirical molecular orbital theories fail for liquid water and how to fix them

Journal of Computational Chemistry ◽

10.1002/jcc.23887 ◽

2015 ◽

Vol 36 (12) ◽

pp. 934-939 ◽

Cited By ~ 9

Author(s):

Matthew Welborn ◽

Jiahao Chen ◽

Lee-Ping Wang ◽

Troy Van Voorhis

Keyword(s):

Molecular Orbital ◽

Liquid Water ◽

Semiempirical Molecular Orbital

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A study of spontaneous polarization for ferroelectric liquid crystals using semiempirical molecular orbital methods

Ferroelectrics ◽

10.1080/00150199308019930 ◽

1993 ◽

Vol 148 (1) ◽

pp. 51-57 ◽

Cited By ~ 1

Author(s):

Mikiko Aoto ◽

Keiji Okazaki

Keyword(s):

Liquid Crystals ◽

Molecular Orbital ◽

Spontaneous Polarization ◽

Ferroelectric Liquid Crystals ◽

Semiempirical Molecular Orbital

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Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199709)18:12<1496::aid-jcc7>3.0.co;2-e ◽

1997 ◽

Vol 18 (12) ◽

pp. 1496-1512 ◽

Cited By ~ 38

Author(s):

Peter L. Cummins ◽

Jill E. Gready

Keyword(s):

Aqueous Solution ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Organic Molecules ◽

Mechanics Model ◽

Molecular Mechanics Model ◽

Semiempirical Molecular Orbital

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ChemInform Abstract: SEMIEMPIRICAL MOLECULAR ORBITAL CONSIDERATIONS OF THE ELECTRONIC STRUCTURES OF TRANSITION METAL COMPLEXES. II. ACETYLENE- AND AZO-NICKEL COMPLEXES

Chemischer Informationsdienst ◽

10.1002/chin.197648063 ◽

1976 ◽

Vol 7 (48) ◽

pp. no-no

Author(s):

K. TATSUMI ◽

T. FUENO ◽

A. NAKAMURA ◽

S. OTSUKA

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Orbital ◽

Transition Metal Complexes ◽

Electronic Structures ◽

Nickel Complexes ◽

Semiempirical Molecular Orbital

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Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

International Journal of Quantum Chemistry ◽

10.1002/qua.25799 ◽

2018 ◽

Vol 118 (24) ◽

pp. e25799 ◽

Cited By ~ 14

Author(s):

Tamara Husch ◽

Alain C. Vaucher ◽

Markus Reiher

Keyword(s):

Molecular Orbital ◽

Semiempirical Molecular Orbital

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MNDO, AM1 and PM3 semiempirical molecular orbital study of 1-fluorosilatrane

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(93)80040-i ◽

1993 ◽

Vol 446 (1-2) ◽

pp. 99-106 ◽

Cited By ~ 15

Author(s):

G.I. Csonka ◽

P. Hencsei

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

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Semiempirical Molecular Orbital Methods

Handbook of Solid State Chemistry ◽

10.1002/9783527691036.hsscvol5011 ◽

2017 ◽

pp. 159-202 ◽

Cited By ~ 2

Author(s):

Thomas Bredow ◽

Karl Jug

Keyword(s):

Molecular Orbital ◽

Semiempirical Molecular Orbital

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Use of semiempirical molecular orbital calculations for the evaluation of force fields

Proceedings of the Indian Academy of Sciences - Section A ◽

10.1007/bf02840337 ◽

1984 ◽

Vol 93 (6) ◽

pp. 917-926

Author(s):

A. Annamalai ◽

M. Kanakavel ◽

Surjit Singh

Keyword(s):

Molecular Orbital ◽

Force Fields ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (H3N)5RuIII(his)Cl3·H2O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations

Journal of the American Chemical Society ◽

10.1021/ja00257a020 ◽

1987 ◽

Vol 109 (23) ◽

pp. 7025-7031 ◽

Cited By ~ 30

Author(s):

Karsten Krogh-Jespersen ◽

John D. Westbrook ◽

Joseph A. Potenza ◽

Harvey J. Schugar

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Single Crystal ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

X Ray ◽

Chloride Monohydrate ◽

Molecular And Electronic Structure ◽

Semiempirical Molecular Orbital

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A large unit cell semiempirical molecular orbital approach to the properties of solids. III. Ionic crystals: lithium fluoride and potassium chloride

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/12/13/015 ◽

1979 ◽

Vol 12 (13) ◽

pp. 2509-2517 ◽

Cited By ~ 14

Author(s):

A H Harker ◽

F P Larkins

Keyword(s):

Potassium Chloride ◽

Molecular Orbital ◽

Lithium Fluoride ◽

Unit Cell ◽

Ionic Crystals ◽

Large Unit ◽

Large Unit Cell ◽

Semiempirical Molecular Orbital

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Ionization energies of triazines and tetrazines. Application of Green's function method coupled with semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910001865 ◽

1991 ◽

pp. 1865 ◽

Cited By ~ 13

Author(s):

David Danovich ◽

Yitzhak Apeloig

Keyword(s):

Green’S Function ◽

Molecular Orbital ◽

Green's Function ◽

Function Method ◽

Molecular Orbital Calculations ◽

Green’S Function Method ◽

Ionization Energies ◽

Semiempirical Molecular Orbital

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