mo calculation Latest Research Papers

Study of LCAO-MO calculation by using completely numerical basis functions

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/835/1/012013 ◽

2020 ◽

Vol 835 ◽

pp. 012013

Author(s):

Katsumi Nakagawa

Keyword(s):

Basis Functions ◽

Mo Calculation ◽

Lcao Mo

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Resist Investigation Method using ab initio MO Calculation on basis of Approximation Molecular Model

Journal of Photopolymer Science and Technology ◽

10.2494/photopolymer.30.583 ◽

2017 ◽

Vol 30 (5) ◽

pp. 583-589 ◽

Cited By ~ 1

Author(s):

Shohei Nagata ◽

Shota Niihara ◽

Tetsuo Harada ◽

Takeo Watanabe

Keyword(s):

Ab Initio ◽

Molecular Model ◽

Investigation Method ◽

Mo Calculation

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6-Tosyl-4,5,6,7-Tetrahydrothieno[2,3-c]Pyridine-3-Carboxamide Analogues: Synthesis, Characterization, MO Calculation, and Antibacterial Activity

Applied Biochemistry and Biotechnology ◽

10.1007/s12010-014-1399-8 ◽

2014 ◽

Vol 175 (3) ◽

pp. 1700-1709 ◽

Cited By ~ 9

Author(s):

Hiren Doshi ◽

Sampark Thakkar ◽

Prashant Khirsariya ◽

Mukund Chandra Thakur ◽

Arabinda Ray

Keyword(s):

Antibacterial Activity ◽

Mo Calculation

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Electrical Conductivity in Polyazomethines: A Novel Mechanism Derived from All Valence MO Calculation and IR Study of Polymer–Dopant Interaction

Journal of Macromolecular Science Part B ◽

10.1080/00222348.2010.503126 ◽

2011 ◽

Vol 50 (6) ◽

pp. 1196-1214 ◽

Cited By ~ 4

Author(s):

Sandeep Tripathi ◽

Iqbal Vasudev ◽

Arabinda Ray

Keyword(s):

Electrical Conductivity ◽

Mo Calculation ◽

Ir Study

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ChemInform Abstract: Structures of 9,10-Dihydro-9-heteroanthracenes and 9,10-Dihydro-9- heteroanthracenide Anions; an ab initio MO Calculation.

ChemInform ◽

10.1002/chin.199750037 ◽

2010 ◽

Vol 28 (50) ◽

pp. no-no

Author(s):

H. S. KASMAI ◽

R. LIU

Keyword(s):

Ab Initio ◽

Mo Calculation ◽

Ab Initio Mo

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Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

Molecular Physics ◽

10.1080/00268976.2010.484818 ◽

2010 ◽

Vol 108 (12) ◽

pp. 1599-1605

Author(s):

Amit S. Tiwary ◽

Nipamanjari Deb ◽

Asok K. Mukherjee

Keyword(s):

Aromatic Amines ◽

Dft Theory ◽

Transition Energies ◽

Mo Calculation ◽

Theory Comparison

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Emerging New Technology: QSAR Analysis and MO Calculation to Characterize Interactions of Protein Kinase Inhibitors with the Human ABC Transporter, ABCG2 (BCRP)

Drug Metabolism and Pharmacokinetics ◽

10.2133/dmpk.25.72 ◽

2010 ◽

Vol 25 (1) ◽

pp. 72-83 ◽

Cited By ~ 5

Author(s):

Hikaru Saito ◽

Ran An ◽

Hiroyuki Hirano ◽

Toshihisa Ishikawa

Keyword(s):

Protein Kinase ◽

Abc Transporter ◽

Kinase Inhibitors ◽

New Technology ◽

Protein Kinase Inhibitors ◽

Qsar Analysis ◽

Mo Calculation

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Pure organic magnetic polymer and an ab initio SCF-MO calculation

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.11.011 ◽

2009 ◽

Vol 896 (1-3) ◽

pp. 85-91

Author(s):

Pravat Kumar Maiti

Keyword(s):

Ab Initio ◽

Mo Calculation

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Graph-theoretical parameters for π-MO calculation of phenols from DFT-calculated energies: application to charge-transfer complexes

Molecular Physics ◽

10.1080/00268970802415225 ◽

2008 ◽

Vol 106 (19) ◽

pp. 2271-2276 ◽

Cited By ~ 3

Author(s):

Amit S. Tiwary ◽

Asok K. Mukherjee

Keyword(s):

Charge Transfer ◽

Charge Transfer Complexes ◽

Mo Calculation

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QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 PR

QSAR & Combinatorial Science ◽

10.1002/qsar.200730108 ◽

2007 ◽

Vol 27 (6) ◽

pp. 694-703 ◽

Cited By ~ 27

Author(s):

Tatsusada Yoshida ◽

Kenji Yamagishi ◽

Hiroshi Chuman

Keyword(s):

Ab Initio ◽

Complex Structures ◽

Qsar Study ◽

Mo Calculation ◽

Ab Initio Mo ◽

Hiv 1

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mo calculation
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Study of LCAO-MO calculation by using completely numerical basis functions

Resist Investigation Method using ab initio MO Calculation on basis of Approximation Molecular Model

6-Tosyl-4,5,6,7-Tetrahydrothieno[2,3-c]Pyridine-3-Carboxamide Analogues: Synthesis, Characterization, MO Calculation, and Antibacterial Activity

Electrical Conductivity in Polyazomethines: A Novel Mechanism Derived from All Valence MO Calculation and IR Study of Polymer–Dopant Interaction

ChemInform Abstract: Structures of 9,10-Dihydro-9-heteroanthracenes and 9,10-Dihydro-9- heteroanthracenide Anions; an ab initio MO Calculation.

Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

Emerging New Technology: QSAR Analysis and MO Calculation to Characterize Interactions of Protein Kinase Inhibitors with the Human ABC Transporter, ABCG2 (BCRP)

Pure organic magnetic polymer and an ab initio SCF-MO calculation

Graph-theoretical parameters for π-MO calculation of phenols from DFT-calculated energies: application to charge-transfer complexes

QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 PR

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mo calculationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Study of LCAO-MO calculation by using completely numerical basis functions

Resist Investigation Method using ab initio MO Calculation on basis of Approximation Molecular Model

6-Tosyl-4,5,6,7-Tetrahydrothieno[2,3-c]Pyridine-3-Carboxamide Analogues: Synthesis, Characterization, MO Calculation, and Antibacterial Activity

Electrical Conductivity in Polyazomethines: A Novel Mechanism Derived from All Valence MO Calculation and IR Study of Polymer–Dopant Interaction

ChemInform Abstract: Structures of 9,10-Dihydro-9-heteroanthracenes and 9,10-Dihydro-9- heteroanthracenide Anions; an ab initio MO Calculation.

Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

Emerging New Technology: QSAR Analysis and MO Calculation to Characterize Interactions of Protein Kinase Inhibitors with the Human ABC Transporter, ABCG2 (BCRP)

Pure organic magnetic polymer and an ab initio SCF-MO calculation

Graph-theoretical parameters for π-MO calculation of phenols from DFT-calculated energies: application to charge-transfer complexes

QSAR Study of Cyclic Urea Type HIV-1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 PR

mo calculation
Recently Published Documents