Structures and harmonic force fields of 1,4-naphthoquinone and naphthalene: A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04390-x ◽

1996 ◽

Vol 362 (1) ◽

pp. 7-21 ◽

Author(s):

Marco Nonella

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study

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Density functional study of the harmonic force fields of cyclopentadienyl anion, cyclopentadienyl lithium, and ferrocene

The Journal of Physical Chemistry ◽

10.1021/j100057a010 ◽

1994 ◽

Vol 98 (6) ◽

pp. 1584-1595 ◽

Author(s):

Attila Berces ◽

Tom Ziegler ◽

Liangyou Fan

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Cyclopentadienyl Anion

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Harmonic Force Fields and Vibrational Frequencies of Benzene, Dibenzene-Chromium, Benzene-Chromium Tricarbonyl, and Chromium-Hexacarbonyl. A Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100101a025 ◽

1994 ◽

Vol 98 (50) ◽

pp. 13233-13242 ◽

Author(s):

Attila Berces ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Force Fields ◽

Vibrational Frequencies ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Chromium Tricarbonyl ◽

Chromium Hexacarbonyl

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Structure, Energetics, and Force Fields of the Cyclic Formamide Dimer: MP2, Hartree-Fock, and Density Functional Study

The Journal of Physical Chemistry ◽

10.1021/j100016a026 ◽

1995 ◽

Vol 99 (16) ◽

pp. 5899-5908 ◽

Author(s):

Jan Florian ◽

Benny G. Johnson

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Density Functional Study ◽

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The harmonic force field of benzene. A local density functional study

The Journal of Chemical Physics ◽

10.1063/1.464983 ◽

1993 ◽

Vol 98 (6) ◽

pp. 4793-4804 ◽

Author(s):

Attila Bérces ◽

Tom Ziegler

Keyword(s):

Force Field ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Local Density Functional

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ChemInform Abstract: The Harmonic Force Field of Benzene. A Local Density Functional Study.

10.1002/chin.199330042 ◽

2010 ◽

Vol 24 (30) ◽

pp. no-no

Author(s):

A. BERCES ◽

T. ZIEGLER

Keyword(s):

Force Field ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Local Density Functional

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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