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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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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Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method

Data in Brief ◽

10.1016/j.dib.2021.106968 ◽

2021 ◽

pp. 106968

Author(s):

Kiyou Shibata ◽

Eiki Suzuki ◽

Teruyasu Mizoguchi

Keyword(s):

Physical Properties ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Diatomic Systems

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Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

Physical Review B ◽

10.1103/physrevb.95.214115 ◽

2017 ◽

Vol 95 (21) ◽

Author(s):

Muratahan Aykol ◽

Jeff W. Doak ◽

C. Wolverton

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Red Phosphorus ◽

Inclusive Density

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Calculation of the structure and IR spectrum of hydrogen-bonded methyl-β-D-glucopyranoside by the density-functional method

Journal of Applied Spectroscopy ◽

10.1007/s10812-011-9447-4 ◽

2011 ◽

Vol 78 (2) ◽

pp. 203-208 ◽

Author(s):

L. M. Babkov ◽

M. V. Korolevich ◽

E. A. Moiseikina

Keyword(s):

Ir Spectrum ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Hydrogen Bonded

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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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Structural and Electronic Properties of Defect-Free and Defect-Containing Polypropylene: A Computational Study by van der Waals Density-Functional Method

physica status solidi (b) ◽

10.1002/pssb.201700036 ◽

2017 ◽

Vol 255 (3) ◽

pp. 1700036 ◽

Author(s):

Huy-Viet Nguyen ◽

Thinh H. Pham

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Computational Study ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Structural And Electronic Properties

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Modeling of Graphene Properties by Van-der-Waals Density Functional Method for NEMS Devices Purposes

Izvestiya of Altai State University ◽

10.14258/izvasu(2013)1.2-29 ◽

2013 ◽

Vol 1 (2) ◽

pp. 146-150

Author(s):

Elena Vinokurova ◽

Sergey Beznosyuk, ◽

Mark Zhukovsky

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method

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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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Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab8250 ◽

2020 ◽

Vol 32 (39) ◽

pp. 393001 ◽

Author(s):

Per Hyldgaard ◽

Yang Jiao ◽

Vivekanand Shukla

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Density Functional Method ◽

Functional Method ◽

Many Body ◽

The Many ◽

Many Body Physics

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