Recent Advances in Density Functional Methods - Recent Advances in Computational Chemistry
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9789810231507, 9789812819468

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Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods

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

10.1142/9789812819468_0005 ◽

1997 ◽

pp. 115-164 ◽

Author(s):

Carlo ADAMO ◽

Vincenzo BARONE

Keyword(s):

Hydrogen Bonds ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods ◽

Dynamical Features ◽

Hybrid Density Functional

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Chemistry by Density Functional Theory

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

10.1142/9789812819468_0006 ◽

1997 ◽

pp. 165-227 ◽

Author(s):

Charles W. Bauschlicher ◽

Alessandra Ricca ◽

Harry Partridge ◽

Stephen R. Langhoff

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials

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

10.1142/9789812819468_0001 ◽

1997 ◽

pp. 1-14 ◽

Author(s):

David J. Tozer ◽

Nicholas C. Handy

Keyword(s):

Exchange Correlation

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BACK MATTER

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

10.1142/9789812819468_bmatter ◽

1997 ◽

pp. 327-333

Author(s):

Delano P. Chong

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The Self-Interaction Corrected Local Spin Density Approximation with Vosko, Wilk and Nusair Correlation and Full Relativistic Corrections: Application to Molecules, Cyclopropellanes, Ethers, Thioethers, Crown-Thioethers and their Ni, Co, Fe, and Cu Complexes

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

10.1142/9789812819468_0007 ◽

1997 ◽

pp. 229-326 ◽

Author(s):

M. A. Whitehead

Keyword(s):

Spin Density ◽

The Self ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Relativistic Corrections ◽

Crown Thioethers ◽

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A Grid-Free Implementation of Density Functional Theory

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

10.1142/9789812819468_0002 ◽

1997 ◽

pp. 15-40

Author(s):

Jan E. Almlöf ◽

Yu Cheng Zheng

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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FRONT MATTER

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

10.1142/9789812819468_fmatter ◽

1997 ◽

pp. i-v

Author(s):

Delano P. Chong

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Continuum Dielectric Models for the Solvent and Density Functional Theory: the State-of-the-Art

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

10.1142/9789812819468_0003 ◽

1997 ◽

pp. 41-59 ◽

Author(s):

Giorgio De Luca ◽

Tzonka Mineva ◽

Nino Russo ◽

Emilia Sicilia ◽

Marirosa Toscano

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

State Of The Art ◽

The State ◽

Functional Theory

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On the Calculation of Multiplets

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

10.1142/9789812819468_0004 ◽

1997 ◽

pp. 61-113 ◽

Author(s):

Claude A. Daul ◽

Karel G. Doclo ◽

A. Claudia Stückl

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