Infrared Spectra and Density Functional Theory Calculations of Group 4 Transition Metal Sulfides

Binyong Liang; Lester Andrews

doi:10.1021/jp0202183

Infrared Spectra and Density Functional Theory Calculations of Group 4 Transition Metal Sulfides

The Journal of Physical Chemistry A ◽

10.1021/jp0202183 ◽

2002 ◽

Vol 106 (26) ◽

pp. 6295-6301 ◽

Cited By ~ 25

Author(s):

Binyong Liang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Metal Sulfides ◽

Transition Metal Sulfides ◽

Functional Theory ◽

Group 4

Infrared Spectra and Density Functional Theory Calculations of Group 6 Transition Metal Sulfides in Solid Argon

The Journal of Physical Chemistry A ◽

10.1021/jp025915+ ◽

2002 ◽

Vol 106 (30) ◽

pp. 6945-6951 ◽

Cited By ~ 24

Author(s):

Binyong Liang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Metal Sulfides ◽

Transition Metal Sulfides ◽

Functional Theory ◽

Group 6 ◽

Solid Argon

Infrared Spectra and Density Functional Theory Calculations of Group V Transition Metal Sulfides

The Journal of Physical Chemistry A ◽

10.1021/jp013790n ◽

2002 ◽

Vol 106 (15) ◽

pp. 3738-3743 ◽

Cited By ~ 25

Author(s):

Binyong Liang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Metal Sulfides ◽

Transition Metal Sulfides ◽

Functional Theory ◽

Group V

Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

Chemical Reviews ◽

10.1021/cr0000729 ◽

2002 ◽

Vol 102 (4) ◽

pp. 885-912 ◽

Cited By ~ 160

Author(s):

Lester Andrews ◽

Angelo Citra

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Functional Theory ◽

Metal Nitrosyls

ChemInform Abstract: Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

ChemInform ◽

10.1002/chin.200226232 ◽

2010 ◽

Vol 33 (26) ◽

pp. no-no

Author(s):

Lester Andrews ◽

Angelo Citra

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Functional Theory ◽

Metal Nitrosyls

Infrared Spectra and Density Functional Theory Calculations of Group 10 Transition Metal Sulfide Molecules and Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp810795q ◽

2009 ◽

Vol 113 (14) ◽

pp. 3336-3343 ◽

Cited By ~ 16

Author(s):

Binyong Liang ◽

Xuefeng Wang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Metal Sulfide ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Transition Metal Sulfide ◽

Group 10

Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp900994c ◽

2009 ◽

Vol 113 (18) ◽

pp. 5375-5384 ◽

Cited By ~ 17

Author(s):

Binyong Liang ◽

Xuefeng Wang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Metal Sulfide ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Transition Metal Sulfide

Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽

10.1039/c7ra04594h ◽

2017 ◽

Vol 7 (46) ◽

pp. 29112-29121 ◽

Cited By ~ 5

Author(s):

Peter Kratzer ◽

Sherif Abdulkader Tawfik ◽

Xiang Yuan Cui ◽

Catherine Stampfl

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Electronic Transport ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Graphene Nanoribbon ◽

Functional Theory ◽

Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

Two-dimensional MTe2 (M = Co, Fe, Mn, Sc, Ti) transition metal tellurides as sodium ion battery anode materials: Density functional theory calculations

Physics Letters A ◽

10.1016/j.physleta.2018.06.009 ◽

2018 ◽

Vol 382 (38) ◽

pp. 2781-2786 ◽

Cited By ~ 11

Author(s):

Yi-Xuang Li ◽

Darwin Barayang Putungan ◽

Shi-Hsin Lin

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Anode Materials ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Sodium Ion ◽

Sodium Ion Battery ◽

Two Dimensional ◽

Functional Theory ◽

Battery Anode

A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04669k ◽

2019 ◽

Vol 21 (45) ◽

pp. 25397-25405

Author(s):

Shukai Yao ◽

Pilsun Yoo ◽

Peilin Liao

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

First Principles ◽

Density Functional ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hydrogen Doping ◽

Gap Opening ◽

Metal To Insulator Transition

First principles density functional theory calculations were performed to identify transition metal perovskites CaFeO3, SrFeO3, BaFeO3 and SmMnO3 as promising candidates with large band gap opening upon hydrogen doping.

Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424618500591 ◽

2018 ◽

Vol 22 (09n10) ◽

pp. 771-776 ◽

Cited By ~ 2

Author(s):

Xin Chen ◽

Chiming Wang ◽

Yuxiang Chen ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Bond Order ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Orbitals ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.