Density functional study of closed-shell attractions of (X=N, O, P, S, As, Se) systems

Hua Fang; Shu-Guang Wang

doi:10.1016/j.theochem.2006.06.034

Density functional study of closed-shell attractions of (X=N, O, P, S, As, Se) systems

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.06.034 ◽

2006 ◽

Vol 773 (1-3) ◽

pp. 15-20 ◽

Cited By ~ 4

Author(s):

Hua Fang ◽

Shu-Guang Wang

Keyword(s):

Density Functional ◽

Closed Shell ◽

Functional Study ◽

Density Functional Study

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Density functional study of closed-shell attraction on X(ML)3 +(X = O, S, Se; M = Au, Ag, Cu) systems

Journal of Molecular Modeling ◽

10.1007/s00894-006-0156-5 ◽

2006 ◽

Vol 13 (1) ◽

pp. 255-265 ◽

Cited By ~ 5

Author(s):

Hua Fang ◽

Shu-Guang Wang

Keyword(s):

Density Functional ◽

Closed Shell ◽

Functional Study ◽

Density Functional Study

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Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems

Theoretical Chemistry Accounts ◽

10.1007/s00214-009-0555-7 ◽

2009 ◽

Vol 123 (5-6) ◽

pp. 443-453 ◽

Cited By ~ 9

Author(s):

Hua Fang ◽

Xiao-Gang Zhang

Keyword(s):

Noble Metal ◽

Density Functional ◽

Closed Shell ◽

Functional Study ◽

Rare Gas ◽

Density Functional Study

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Theoretical Studies of Ag−Ag Closed-Shell Interaction in the Silver(I) Dimer Bis-μ-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine) Dinitrato Disilver(I): A RHF and Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp971389o ◽

1998 ◽

Vol 102 (14) ◽

pp. 2443-2448 ◽

Cited By ~ 25

Author(s):

Jaouad El-Bahraoui ◽

Molina ◽

Dolores Portal Olea

Keyword(s):

Density Functional ◽

Closed Shell ◽

Functional Study ◽

Theoretical Studies ◽

Density Functional Study

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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 ◽

Cited By ~ 2

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 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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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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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

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