Using linear combination of atomic orbital calculations to develop a novel fluorine-labeled pharmaceutical compound

Mapping Intimacies ◽

10.5353/th_b5319993 ◽

2014 ◽

Author(s):

Chui-shan Chu

Keyword(s):

Linear Combination ◽

Atomic Orbital ◽

Pharmaceutical Compound

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Déplacement chimique du proton en résonance magnétique nucléaire. I. Calcul du terme diamagnétique en vue de son utilisation à l'étude de la structure des molécules. Application aux éthers vinyliques

Canadian Journal of Chemistry ◽

10.1139/v70-533 ◽

1970 ◽

Vol 48 (20) ◽

pp. 3154-3163 ◽

Author(s):

François Tonnard ◽

Simone Odiot ◽

Maryvonne L. Martin

Keyword(s):

Carbon Atom ◽

Linear Combination ◽

Atomic Orbital ◽

Ethoxy Group ◽

Vinyl Ethers ◽

Résonance Magnétique

A relation between the diamagnetic term for a proton bonded to a carbon atom and the linear combination of atomic orbital charges on C and H is established. Proton diamagnetic terms of some vinyl ethers are calculated, and the conformation of ethoxy group in these molecules studied.

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Linear Combination of Atomic Orbital-Molecular Orbital Treatment of the Deep Defect Level in a Semiconductor: Nitrogen in Diamond

Physical Review Letters ◽

10.1103/physrevlett.25.656 ◽

1970 ◽

Vol 25 (10) ◽

pp. 656-659 ◽

Author(s):

R. P. Messmer ◽

G. D. Watkins

Keyword(s):

Linear Combination ◽

Molecular Orbital ◽

Atomic Orbital ◽

Defect Level ◽

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A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

The Journal of Chemical Physics ◽

10.1063/1.1415745 ◽

2001 ◽

Vol 115 (21) ◽

pp. 9708-9719 ◽

Author(s):

Claudio M. Zicovich-Wilson ◽

Roberto Dovesi ◽

Victor R. Saunders

Keyword(s):

Linear Combination ◽

Atomic Orbital ◽

Energy Bands ◽

Wannier Functions ◽

Composite Energy ◽

Periodic Calculations ◽

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Magnetic anisotropy ofR2Fe14B(R=Nd, Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method

Physical Review B ◽

10.1103/physrevb.81.214408 ◽

2010 ◽

Vol 81 (21) ◽

Author(s):

Isao Kitagawa ◽

Yusuke Asari

Keyword(s):

Magnetic Anisotropy ◽

Linear Combination ◽

Density Functional ◽

Atomic Orbital ◽

Orbital Method ◽

Density Functional Calculation

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Gradient of molecular Hartree–Fock–Bogoliubov energy with a linear combination of atomic orbital quasiparticle wave functions

The Journal of Chemical Physics ◽

10.1063/1.4866796 ◽

2014 ◽

Vol 140 (8) ◽

pp. 084115 ◽

Author(s):

Masato Kobayashi

Keyword(s):

Linear Combination ◽

Atomic Orbital ◽

Wave Functions ◽

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The Application of ab-initio Linear Combination of Pseudo-Atomic-Orbital Scheme for the Electronic Structure of Lithium Azide LiN3

physica status solidi (b) ◽

10.1002/1521-3951(199708)202:2<941::aid-pssb941>3.0.co;2-k ◽

1997 ◽

Vol 202 (2) ◽

pp. 941-949 ◽

Author(s):

A.B. Gordienko ◽

A.S. Poplavnoi

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Linear Combination ◽

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Iterative variation of charge dependent atomic orbital exponents in approximate molecular all-valence electron linear combination of atomic orbitals (L.C.A.O.) methods

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29767200715 ◽

1976 ◽

Vol 72 ◽

pp. 715 ◽

Author(s):

Hubert P. Figeys ◽

Paul Geerlings ◽

Christian Van Alsenoy

Keyword(s):

Linear Combination ◽

Valence Electron ◽

Atomic Orbital ◽

Atomic Orbitals ◽

Orbital Exponents

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Can the linear combination of atomic orbital coefficients (the weight function) be used to improve the wavefunction?

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(93)80031-t ◽

1993 ◽

Vol 281 (1) ◽

pp. 75-87 ◽

Author(s):

R. Custodio ◽

J.D. Goddard

Keyword(s):

Weight Function ◽

Linear Combination ◽

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Hartree-Fock-Slater linear combination of atomic orbital calculations of the valence electron distribution in neutral and charged iridium clusters

The Journal of Physical Chemistry ◽

10.1021/j100354a033 ◽

1989 ◽

Vol 93 (17) ◽

pp. 6445-6447 ◽

Author(s):

W. Ravenek ◽

A. P. J. Jansen ◽

R. A. Van Santen

Keyword(s):

Linear Combination ◽

Electron Distribution ◽

Valence Electron ◽

Atomic Orbital ◽

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A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

The Journal of Chemical Physics ◽

10.1063/1.456588 ◽

1989 ◽

Vol 90 (9) ◽

pp. 4916-4926 ◽

Cited By ~ 1093

Author(s):

János Pipek ◽

Paul G. Mezey

Keyword(s):

Ab Initio ◽

Linear Combination ◽

Atomic Orbital ◽

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