Vibrational spectroscopic investigation and conformational analysis of 1-heptylamine: A comparative density functional study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.097 ◽

2013 ◽

Vol 114 ◽

pp. 668-680 ◽

Author(s):

Mahir Tursun ◽

Gürkan Keşan ◽

Cemal Parlak ◽

Mustafa Şenyel

Keyword(s):

Conformational Analysis ◽

Spectroscopic Investigation ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Vibrational spectroscopic investigation of methyl(5-[2-thienylcarbonyl]-1H-benzimidazol-2-yl: A comparative density functional study

Journal of Structural Chemistry ◽

10.1134/s002247661403007x ◽

2014 ◽

Vol 55 (3) ◽

pp. 438-445 ◽

Author(s):

Ö. Alver ◽

C. Parlak ◽

M. Fatih Kaya ◽

G. Dikmen ◽

L. Genç

Keyword(s):

Spectroscopic Investigation ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.04.100 ◽

2013 ◽

Vol 113 ◽

pp. 1-9 ◽

Author(s):

Mehmet Fatih Kaya ◽

Cemal Parlak ◽

Gürkan Keşan ◽

Özgür Alver ◽

Mahir Tursun

Keyword(s):

Spectroscopic Investigation ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Conformational Analysis of Ferrocene-Containing Alcohols. A Density Functional Study of Weak OH···Fe Interactions

Organometallics ◽

10.1021/om050810p ◽

2006 ◽

Vol 25 (2) ◽

pp. 358-367 ◽

Author(s):

Valerije Vrček ◽

Michael Bühl

Keyword(s):

Conformational Analysis ◽

Density Functional ◽

Functional Study ◽

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 ◽

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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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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