lcao mo 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

Evaluating and Improving Approximate LCAO-MO Theory with Restored Overlap and Bond Order Bond Energy Corrections

10.14418/wes01.3.76 ◽

2018 ◽

Author(s):

Kyle Trevor Throssell

Keyword(s):

Bond Energy ◽

Bond Order ◽

Lcao Mo Theory ◽

Lcao Mo ◽

Mo Theory

About an incoherent precision behavior in LCAO MO theory when a simple diatomic molecule collapses into an atom

Journal of Mathematical Chemistry ◽

10.1007/s10910-016-0607-x ◽

2016 ◽

Vol 54 (4) ◽

pp. 845-848

Author(s):

Ramon Carbó-Dorca

Keyword(s):

Diatomic Molecule ◽

Lcao Mo Theory ◽

Lcao Mo ◽

Mo Theory

Quantum polyhedra in LCAO MO theory

Molecular Physics ◽

10.1080/00268976.2015.1093663 ◽

2015 ◽

Vol 114 (7-8) ◽

pp. 1236-1249 ◽

Cited By ~ 8

Author(s):

Ramon Carbó-Dorca

Keyword(s):

Lcao Mo Theory ◽

Lcao Mo ◽

Mo Theory

Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications

Journal of Mathematical Chemistry ◽

10.1007/s10910-012-0083-x ◽

2012 ◽

Vol 51 (1) ◽

pp. 289-296 ◽

Cited By ~ 13

Author(s):

Ramon Carbó-Dorca

Keyword(s):

Density Function ◽

Basis Set ◽

Shape Functions ◽

First Order ◽

Lcao Mo

Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory*

International Journal of Quantum Chemistry ◽

10.1002/qua.24070 ◽

2012 ◽

Vol 113 (6) ◽

pp. 766-770 ◽

Cited By ~ 6

Author(s):

Roman F. Nalewajski

Keyword(s):

Lcao Mo Theory ◽

Lcao Mo ◽

Mo Theory

Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases

Journal of Mathematical Chemistry ◽

10.1007/s10910-011-9921-5 ◽

2011 ◽

Vol 50 (4) ◽

pp. 741-751 ◽

Cited By ~ 3

Author(s):

Ramon Carbó-Dorca

Keyword(s):

Basis Sets ◽

Quantum Similarity ◽

Lcao Mo

Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)

Journal of Mathematical Chemistry ◽

10.1007/s10910-010-9780-5 ◽

2010 ◽

Vol 49 (4) ◽

pp. 836-842 ◽

Cited By ~ 14

Author(s):

R. Carbó-Dorca ◽

E. Besalú

Keyword(s):

Density Function ◽

Electron Density ◽

Series Expansion ◽

Taylor Series ◽

Taylor Series Expansion ◽

Density Theorem ◽

Electronic Density ◽

First Order ◽

Holographic Electron Density Theorem ◽

Lcao Mo

Parameter zur Berechnung heteroatomiger Systeme nach der LCAO-MO-Methode (Hückelsches Verfahren); II. Coulombintegrale

Zeitschrift für Chemie ◽

10.1002/zfch.19620021223 ◽

2010 ◽

Vol 2 (12) ◽

pp. 382-382 ◽

Cited By ~ 11

Author(s):

G. Rasch

Keyword(s):

Lcao Mo

Halbempirische LCAO-MO-Berechnungen an den solvensfreien Monoalkali-2, 2′-dipyridylen

Zeitschrift für Chemie ◽

10.1002/zfch.19680080532 ◽

2010 ◽

Vol 8 (5) ◽

pp. 193-194 ◽

Cited By ~ 1

Author(s):

Klaus Gustav

Keyword(s):

Lcao Mo

lcao mo
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

Evaluating and Improving Approximate LCAO-MO Theory with Restored Overlap and Bond Order Bond Energy Corrections

About an incoherent precision behavior in LCAO MO theory when a simple diatomic molecule collapses into an atom

Quantum polyhedra in LCAO MO theory

Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications

Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory*

Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases

Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)

Parameter zur Berechnung heteroatomiger Systeme nach der LCAO-MO-Methode (Hückelsches Verfahren); II. Coulombintegrale

Halbempirische LCAO-MO-Berechnungen an den solvensfreien Monoalkali-2, 2′-dipyridylen

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lcao moRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

Evaluating and Improving Approximate LCAO-MO Theory with Restored Overlap and Bond Order Bond Energy Corrections

About an incoherent precision behavior in LCAO MO theory when a simple diatomic molecule collapses into an atom

Quantum polyhedra in LCAO MO theory

Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications

Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory*

Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases

Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)

Parameter zur Berechnung heteroatomiger Systeme nach der LCAO-MO-Methode (Hückelsches Verfahren); II. Coulombintegrale

Halbempirische LCAO-MO-Berechnungen an den solvensfreien Monoalkali-2, 2′-dipyridylen

lcao mo
Recently Published Documents