Approximation of the molecular electrostatic potential in a gaussian density functional method

Theoretical Chemistry Accounts ◽

10.1007/s002140050199 ◽

1997 ◽

Vol 96 (1) ◽

pp. 23-30 ◽

Author(s):

M. Leboeuf ◽

A. M. Köster ◽

D. R. Salahub

Keyword(s):

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Density Functional Method ◽

Functional Method ◽

Gaussian Density

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Self-consistent implementation of nonlocal exchange and correlation in a Gaussian density-functional method

Physical Review B ◽

10.1103/physrevb.43.1399 ◽

1991 ◽

Vol 43 (2) ◽

pp. 1399-1410 ◽

Author(s):

P. Mlynarski ◽

D. R. Salahub

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Gaussian Density ◽

Self Consistent ◽

Exchange And Correlation

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Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method

International Journal of Quantum Chemistry ◽

10.1002/qua.560560603 ◽

1995 ◽

Vol 56 (6) ◽

pp. 663-668 ◽

Author(s):

Tzonka Mineva ◽

Nino Russo ◽

Marirosa Toscano

Keyword(s):

Field Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Reaction Field ◽

Gaussian Density ◽

Self Consistent

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Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems

Theoretica Chimica Acta ◽

10.1007/bf01114984 ◽

1995 ◽

Vol 91 (3-4) ◽

pp. 169-177 ◽

Author(s):

Franca Mele ◽

Tzonka Mineva ◽

Nino Russo ◽

Marirosa Toscano

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Van Der Waals Complexes ◽

Gaussian Density ◽

Hydrogen Bonded

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Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199802)19:3<290::aid-jcc3>3.0.co;2-o ◽

1998 ◽

Vol 19 (3) ◽

pp. 290-299 ◽

Author(s):

Tzonka Mineva ◽

Nino Russo ◽

Emilia Sicilia

Keyword(s):

Continuum Model ◽

Density Functional ◽

Density Functional Method ◽

Polarizable Continuum Model ◽

Functional Method ◽

Solvation Effects ◽

Gaussian Density ◽

Polarizable Continuum

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Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)

Theoretica Chimica Acta ◽

10.1007/s002140050096 ◽

1995 ◽

Vol 91 (3) ◽

pp. 169 ◽

Author(s):

Franca Mele ◽

Tzonka Mineva ◽

Nino Russo ◽

Marirosa Toscano

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Van Der Waals Complexes ◽

Gaussian Density ◽

Hydrogen Bonded

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Gaussian Density Functional Method: An Alternative Tool for the Prediction of Physico-Chemical Properties

Recent Advances in Density Functional Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812830586_0009 ◽

1995 ◽

pp. 335-367

Author(s):

Nino Russo ◽

Yuri Abashkin ◽

Patrizia Calaminici ◽

Tzonka Mineva ◽

Emilia Sicilia ◽

...

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Chemical Properties ◽

Functional Method ◽

Physico Chemical ◽

Gaussian Density

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Molecular quadrupole moments, second moments, and diamagnetic susceptibilities evaluated using the generalized gradient approximation in the framework of Gaussian density functional method

The Journal of Chemical Physics ◽

10.1063/1.471835 ◽

1996 ◽

Vol 105 (8) ◽

pp. 3206-3210 ◽

Author(s):

Giorgio de Luca ◽

Nino Russo ◽

Emilia Sicilia ◽

Marirosa Toscano

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Quadrupole Moments ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Second Moments ◽

Gaussian Density

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Solvent effects computed with the Gaussian density functional method

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)61:4<665::aid-qua8>3.0.co;2-u ◽

1997 ◽

Vol 61 (4) ◽

pp. 665-671 ◽

Author(s):

T. Mineva ◽

N. Russo

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Gaussian Density

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Nuclear quadrupole coupling constants from the Gaussian density-functional method

Physical Review A ◽

10.1103/physreva.53.3865 ◽

1996 ◽

Vol 53 (6) ◽

pp. 3865-3868 ◽

Author(s):

A. M. Köster ◽

P. Calaminici ◽

N. Russo

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Coupling Constants ◽

Gaussian Density ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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Density functional method in physics of solids

Journal de Chimie Physique ◽

10.1051/jcp/1989860649 ◽

1989 ◽

Vol 86 ◽

pp. 649-669 ◽

Author(s):

Karel Kunc

Keyword(s):

Density Functional ◽

Density Functional Method ◽

Functional Method

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