ab initio mo Latest Research Papers

The CASSCF and hybrid CASSCF–MRMP2 methods reproduce the ZFS tensors of spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit terms of the tensors.

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An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method

Materials ◽

10.3390/ma6030870 ◽

2013 ◽

Vol 6 (3) ◽

pp. 870-885 ◽

Cited By ~ 6

Author(s):

Peng Xie ◽

Yuuichi Orimoto ◽

Yuriko Aoki

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Mo

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Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.07.014 ◽

2011 ◽

Vol 974 (1-3) ◽

pp. 79-85 ◽

Cited By ~ 8

Author(s):

Davood Nori-Shargh ◽

Hooriye Yahyaei ◽

Seiedeh Negar Mousavi ◽

Mina Kianpour

Keyword(s):

Ab Initio ◽

Anomeric Effect ◽

Ab Initio Mo ◽

Nbo Interpretation

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Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)

Journal of Chemical Information and Modeling ◽

10.1021/ci2002395 ◽

2011 ◽

Vol 51 (10) ◽

pp. 2706-2716 ◽

Cited By ~ 28

Author(s):

Seiji Hitaoka ◽

Hiroshi Matoba ◽

Masataka Harada ◽

Tatsusada Yoshida ◽

Daisuke Tsuji ◽

...

Keyword(s):

Sialic Acid ◽

Ab Initio ◽

Binding Affinity ◽

Complex Structures ◽

Mo Calculations ◽

Qsar Analysis ◽

Ab Initio Mo Calculations ◽

Correlation Analyses ◽

Sialic Acid Analogues ◽

Ab Initio Mo

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Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1001-1 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 371-383 ◽

Cited By ~ 8

Author(s):

Y. Konno ◽

T. Kudo ◽

S. Sakai

Keyword(s):

Ab Initio ◽

Dft Study ◽

Ab Initio Mo

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Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2010.11.050 ◽

2011 ◽

Vol 21 (1) ◽

pp. 141-144 ◽

Cited By ~ 16

Author(s):

Yohei Munei ◽

Kazunori Shimamoto ◽

Masataka Harada ◽

Tatsusada Yoshida ◽

Hiroshi Chuman

Keyword(s):

Carbonic Anhydrase ◽

Ab Initio ◽

Binding Affinity ◽

Complex Structures ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Correlation Analyses ◽

Ab Initio Mo

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ChemInform Abstract: Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Level ab initio MO Calculations

ChemInform ◽

10.1002/chin.201050276 ◽

2010 ◽

Vol 41 (50) ◽

pp. no-no

Author(s):

Osamu Takahashi ◽

Yuji Kohno ◽

Motohiro Nishio

Keyword(s):

Experimental Data ◽

Hydrogen Bonds ◽

Ab Initio ◽

Organic Compounds ◽

Recent Experimental Data ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Weak Hydrogen Bonds ◽

Ab Initio Mo ◽

High Level

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ab initio mo
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Self-diffusion behaviors of ionic liquids by MD simulation based on united-atom force field introduced charge scaling by ab initio MO simulation

Origin of attraction and directionality of hydrogen bond and halogen bond: Analysis by ab initio MO calculations

1P026 MD and ab initio MO simulations on transcriptional mechanism controlled by lactose repressor protein and ligand(Protein: Structure & Function,Poster,The 52th Annual Meeting of the Biophysical Society of Japan(BSJ2014))

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected

An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method

Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation

Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)

Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues

Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)

ChemInform Abstract: Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Level ab initio MO Calculations

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ab initio moRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Self-diffusion behaviors of ionic liquids by MD simulation based on united-atom force field introduced charge scaling by ab initio MO simulation

Origin of attraction and directionality of hydrogen bond and halogen bond: Analysis by ab initio MO calculations

1P026 MD and ab initio MO simulations on transcriptional mechanism controlled by lactose repressor protein and ligand(Protein: Structure & Function,Poster,The 52th Annual Meeting of the Biophysical Society of Japan(BSJ2014))

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected

An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method

Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation

Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)

Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues

Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)

ChemInform Abstract: Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Level ab initio MO Calculations

ab initio mo
Recently Published Documents