Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory

Series Editors

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80106-3 ◽

1996 ◽

pp. ii

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A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80095-1 ◽

1996 ◽

pp. 465-495

Author(s):

Alain St-Amant ◽

Sor Koon Goh ◽

Roger T. Gallant

Keyword(s):

Linear Combination ◽

Density Functional ◽

Divide And Conquer ◽

Gaussian Type

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Computing Transition State Structures with Density Functional Theory Methods

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80101-4 ◽

1996 ◽

pp. 709-741 ◽

Cited By ~ 33

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Transition State ◽

Density Functional ◽

Functional Theory ◽

Transition State Structures

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Systematic Model Chemistries Based on Density Functional Theory: Comparison with traditional Models and with Experiment

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80100-2 ◽

1996 ◽

pp. 679-707 ◽

Cited By ~ 26

Author(s):

Michael J. Frisch ◽

Gary W. Trucks ◽

James R. Cheeseman

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Theory Comparison

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On degeneracy, near-degeneracy and density functional theory

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80091-4 ◽

1996 ◽

pp. 327-357 ◽

Cited By ~ 266

Author(s):

A. Savin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Near Degeneracy

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Density Functional Theory as a Tool in Studying Catalytic Processes

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80098-7 ◽

1996 ◽

pp. 621-647

Author(s):

Ewa Broclawik ◽

Rajappan Vetrivel ◽

Akira Miyamoto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Catalytic Processes

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Explicit Density Functionals for the Energy by Means of Padé Approximants to Local-Scaling Transformations

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80084-7 ◽

1996 ◽

pp. 25-65 ◽

Cited By ~ 3

Author(s):

Eduardo V. Ludeña ◽

Roberto López-Boada ◽

Ramiro Pino

Keyword(s):

Padé Approximants ◽

Density Functionals ◽

Local Scaling ◽

Pade Approximants

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Index

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80105-1 ◽

1996 ◽

pp. 825-838

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DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80099-9 ◽

1996 ◽

pp. 649-677 ◽

Cited By ~ 1

Author(s):

Perla B. Balbuena ◽

Jorge M. Seminario

Keyword(s):

Md Simulation ◽

Dft Study ◽

Water Interface

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Advances in methodologies for linear-scaling density functional calculations

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory ◽

10.1016/s1380-7323(96)80094-x ◽

1996 ◽

pp. 441-463 ◽

Cited By ~ 12

Author(s):

Benny G. Johnson ◽

Christopher A. White ◽

Qimingg Zhang ◽

Bin Chen ◽

Richard L. Graham ◽

...

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Linear Scaling

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Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory
Latest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

Series Editors

A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method

Computing Transition State Structures with Density Functional Theory Methods

Systematic Model Chemistries Based on Density Functional Theory: Comparison with traditional Models and with Experiment

On degeneracy, near-degeneracy and density functional theory

Density Functional Theory as a Tool in Studying Catalytic Processes

Explicit Density Functionals for the Energy by Means of Padé Approximants to Local-Scaling Transformations

Index

DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface

Advances in methodologies for linear-scaling density functional calculations

Export Citation Format

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional TheoryLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

Series Editors

A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method

Computing Transition State Structures with Density Functional Theory Methods

Systematic Model Chemistries Based on Density Functional Theory: Comparison with traditional Models and with Experiment

On degeneracy, near-degeneracy and density functional theory

Density Functional Theory as a Tool in Studying Catalytic Processes

Explicit Density Functionals for the Energy by Means of Padé Approximants to Local-Scaling Transformations

Index

DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface

Advances in methodologies for linear-scaling density functional calculations

Theoretical and Computational Chemistry - Recent Developments and Applications of Modern Density Functional Theory
Latest Publications