Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle

T. Mineva; E. Sicilia; N. Russo

doi:10.1021/ja974149v

Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle

Journal of the American Chemical Society ◽

10.1021/ja974149v ◽

1998 ◽

Vol 120 (35) ◽

pp. 9053-9058 ◽

Cited By ~ 70

Author(s):

T. Mineva ◽

E. Sicilia ◽

N. Russo

Keyword(s):

Density Functional ◽

Functional Approach ◽

Maximum Hardness ◽

Maximum Hardness Principle

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Structure and stability of XeF 6 isomers: density functional theory study and the maximum hardness principle

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00650-3 ◽

2001 ◽

Vol 540 (1-3) ◽

pp. 29-33 ◽

Cited By ~ 5

Author(s):

Dian Yu ◽

Zhida Chen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Maximum Hardness ◽

Functional Theory ◽

Structure And Stability ◽

Maximum Hardness Principle

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Gas-phase properties and Fukui indices of sulfine (CH 2 SO). Potential energy surface and maximum hardness principle for its protonation process. A density functional study

Theoretical Chemistry Accounts ◽

10.1007/s002140050456 ◽

1999 ◽

Vol 101 (6) ◽

pp. 388-395 ◽

Cited By ~ 13

Author(s):

T. Mineva ◽

N. Russo ◽

E. Sicilia ◽

M. Toscano

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Gas Phase ◽

Density Functional ◽

Energy Surface ◽

Functional Study ◽

Maximum Hardness ◽

Density Functional Study ◽

Fukui Indices ◽

Maximum Hardness Principle

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Structure and phase transitions in a network-forming associating Lennard-Jones fluid in a slit-like pore: a density functional approach

Molecular Physics ◽

10.1080/002689799163154 ◽

1999 ◽

Vol 97 (8) ◽

pp. 919-930 ◽

Cited By ~ 3

Author(s):

Adrian Huerta, Stefan Sokolowski, Orest Pi

Keyword(s):

Phase Transitions ◽

Density Functional ◽

Functional Approach ◽

Lennard Jones

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Understanding structure-activity relation in VxOy clusters of varied stoichiometry and sizes through conceptual density functional approach

Journal of Molecular Modeling ◽

10.1007/s00894-019-4168-3 ◽

2019 ◽

Vol 25 (11) ◽

Cited By ~ 1

Author(s):

Navjot Kaur ◽

Shuchi Gupta ◽

Neetu Goel

Keyword(s):

Density Functional ◽

Functional Approach ◽

Structure Activity

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Microstructure and Self-Assembly of Inhomogeneous Rigid Rodlike Chains between Two Neutral Surfaces: A Hybrid Density Functional Approach

The Journal of Physical Chemistry B ◽

10.1021/jp064040m ◽

2006 ◽

Vol 110 (43) ◽

pp. 21882-21889 ◽

Cited By ~ 14

Author(s):

Dapeng Cao ◽

Menghan Zhu ◽

Wenchuan Wang

Keyword(s):

Self Assembly ◽

Density Functional ◽

Functional Approach ◽

Hybrid Density Functional

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Further investigation of the spatial generalization of Kato's theorem by a variational density-functional approach

International Journal of Quantum Chemistry ◽

10.1002/qua.560400312 ◽

1991 ◽

Vol 40 (3) ◽

pp. 409-414 ◽

Cited By ~ 1

Author(s):

P. Csavinszky ◽

T. Kubaska

Keyword(s):

Density Functional ◽

Functional Approach

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Analytic energy derivatives in the numerical local‐density‐functional approach

The Journal of Chemical Physics ◽

10.1063/1.460208 ◽

1991 ◽

Vol 94 (11) ◽

pp. 7245-7250 ◽

Cited By ~ 375

Author(s):

B. Delley

Keyword(s):

Density Functional ◽

Local Density ◽

Functional Approach ◽

Energy Derivatives ◽

Analytic Energy Derivatives ◽

Local Density Functional

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Erratum: A density functional approach to freezing transitions in molecular fluids: Dipolar hard spheres [J. Chem. Phys. 86, 4146 (1987)]

The Journal of Chemical Physics ◽

10.1063/1.454776 ◽

1988 ◽

Vol 88 (2) ◽

pp. 1476-1477 ◽

Cited By ~ 4

Author(s):

William E. McMullen ◽

David W. Oxtoby

Keyword(s):

Density Functional ◽

Hard Spheres ◽

Chem Phys ◽

Functional Approach ◽

Molecular Fluids

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A density functional approach to characterize anisotropic hyperelastic behavior of organic crystals: Case study of nylon-6,6

Computational Materials Science ◽

10.1016/j.commatsci.2016.08.004 ◽

2016 ◽

Vol 124 ◽

pp. 390-397 ◽

Cited By ~ 3

Author(s):

H. Farahmand ◽

A.R. Setoodeh

Keyword(s):

Density Functional ◽

Functional Approach ◽

Organic Crystals ◽

Nylon 6,6

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Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2003.12.1204 ◽

2004 ◽

Vol 272-276 ◽

pp. E255-E256 ◽

Cited By ~ 5

Author(s):

Shusuke Yamanaka ◽

Ryo Takeda ◽

Takashi Kawakami ◽

Kazuto Nakata ◽

Toshihiro Sakuma ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

Metal Clusters ◽

Functional Approach ◽

Molecular Magnetism

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