Molecular and electronic structures as well as vibrational spectra assignment of biphenyl, 2,2′- and 4,4′-dichlorobiphenyl from density functional calculations

Xianxi Zhang; Rimo Xi; Jinting Liu; Jianzhuang Jiang; Ge Wang; Qinghua Zeng

doi:10.1016/j.theochem.2006.01.025

Molecular and electronic structures as well as vibrational spectra assignment of biphenyl, 2,2′- and 4,4′-dichlorobiphenyl from density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.01.025 ◽

2006 ◽

Vol 763 (1-3) ◽

pp. 67-73 ◽

Cited By ~ 8

Author(s):

Xianxi Zhang ◽

Rimo Xi ◽

Jinting Liu ◽

Jianzhuang Jiang ◽

Ge Wang ◽

...

Keyword(s):

Vibrational Spectra ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional

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The molecular, electronic structures and vibrational spectra of metal-free, N,N′-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.11.027 ◽

2006 ◽

Vol 65 (2) ◽

pp. 467-480 ◽

Cited By ~ 7

Author(s):

Zhongqiang Liu ◽

Xianxi Zhang ◽

Yuexing Zhang ◽

Renjie Li ◽

Jianzhuang Jiang

Keyword(s):

Vibrational Spectra ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Molecular Electronic ◽

Metal Free

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Electronic structures and optical properties of doped CuInTe2 chalcopyrite materials: density functional calculations

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2021.1954257 ◽

2021 ◽

pp. 1-12

Author(s):

Worasak Sukkabot

Keyword(s):

Optical Properties ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional

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Density functional calculations on atomic and electronic structures of amorphous HfO2/Si(001) interface

Applied Physics Letters ◽

10.1063/1.3226636 ◽

2009 ◽

Vol 95 (10) ◽

pp. 102905 ◽

Cited By ~ 10

Author(s):

G. H. Chen ◽

Z. F. Hou ◽

X. G. Gong

Keyword(s):

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional

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Local density functional calculations of the electronic structures of the intermetallic systems U2Fe2Sn and UFe2Ge2

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)61:4<705::aid-qua13>3.0.co;2-4 ◽

1997 ◽

Vol 61 (4) ◽

pp. 705-709 ◽

Cited By ~ 9

Author(s):

S. F. Matar ◽

V. Eyert ◽

B. Chevalier ◽

J. Etourneau

Keyword(s):

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Local Density ◽

Local Density Functional

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Density Functional Calculations of the Pseudorotational Flexibility and Vibrational Spectra of Tetrahydrofuran, Ribose and Deoxyribose

Spectroscopy of Biological Molecules: Modern Trends ◽

10.1007/978-94-011-5622-6_239 ◽

1997 ◽

pp. 529-530

Author(s):

M. Štrajbl ◽

V. Baumruk ◽

J. Florián ◽

J. Štěpanek

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional

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Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0366116 ◽

2004 ◽

Vol 108 (5) ◽

pp. 734-742 ◽

Cited By ~ 57

Author(s):

Markus Reiher ◽

Georg Brehm ◽

Siegfried Schneider

Keyword(s):

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Raman Intensities

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Ground State Properties of the Nucleic Acid Constituents Studied by Density Functional Calculations. 2. Comparison between Calculated and Experimental Vibrational Spectra of Uridine and Cytidine

The Journal of Physical Chemistry B ◽

10.1021/jp9921147 ◽

1999 ◽

Vol 103 (49) ◽

pp. 10934-10944 ◽

Cited By ~ 50

Author(s):

Nicolas Leulliot ◽

Mahmoud Ghomi ◽

Hervé Jobic ◽

Othman Bouloussa ◽

Vladimir Baumruk ◽

...

Keyword(s):

Nucleic Acid ◽

Vibrational Spectra ◽

Ground State ◽

Density Functional Calculations ◽

Density Functional ◽

Ground State Properties

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Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/292/1/012020 ◽

2018 ◽

Vol 292 ◽

pp. 012020

Author(s):

M F Lu ◽

C P Zhou ◽

Q Q Li ◽

C L Zhang ◽

H F Shi

Keyword(s):

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Hybrid Density Functional

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A spin density functional calculations in electronic structures and magnetic properties of transition metal doped GaP

Chemical Physics ◽

10.1016/j.chemphys.2019.04.007 ◽

2019 ◽

Vol 523 ◽

pp. 57-62 ◽

Cited By ~ 1

Author(s):

W. Sukkabot

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Spin Density ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Doped

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Molecular structure, electronic structure and vibrational spectra of metal-free, N,N′-dideuterio, and magnesium tetrakis(thiadiazole)porphyrazines: Density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.08.029 ◽

2005 ◽

Vol 755 (1-3) ◽

pp. 179-186 ◽

Cited By ~ 8

Author(s):

Xianxi Zhang ◽

Zhongqiang Liu ◽

Ning Sheng ◽

Jianzhuang Jiang

Keyword(s):

Molecular Structure ◽

Electronic Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Free

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