Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry
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The local-scaling version of density functional theory: A practical method for rigorous calculations of many-electron systems

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80033-0 ◽

1995 ◽

pp. 75-124 ◽

Author(s):

Eduardo V. Ludeña ◽

Eugene S. Kryachko ◽

Toshikatsu Koga ◽

Roberto López-Boada ◽

Juergen Hinze ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Practical Method ◽

Electron Systems ◽

Functional Theory ◽

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Index

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80043-3 ◽

1995 ◽

pp. 403-405

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An introduction to density functional theory in chemistry

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80031-7 ◽

1995 ◽

pp. 1-27 ◽

Author(s):

Jorge M. Seminario

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory

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Acknowledgments

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80030-5 ◽

1995 ◽

pp. vi

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The calculation of NMR and ESR spectroscopy parameters using density functional theory

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80039-1 ◽

1995 ◽

pp. 273-347 ◽

Author(s):

Vladimir G. Malkin ◽

Olga L. Malkina ◽

Leif A. Eriksson ◽

Dennis R. Salahub

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Esr Spectroscopy ◽

Functional Theory

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Density functional studies of decomposition processes of energetic molecules

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80041-x ◽

1995 ◽

pp. 371-382 ◽

Author(s):

Peter Politzer ◽

Jorge M. Seminario ◽

M. Edward Grice

Keyword(s):

Density Functional ◽

Functional Studies ◽

Decomposition Processes

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Towards a practical algorithm for large molecule calculations

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80034-2 ◽

1995 ◽

pp. 125-150 ◽

Author(s):

Zhongxiang Zhou

Keyword(s):

Large Molecule ◽

Practical Algorithm

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Constrained optimization procedure for finding transition states and reaction pathways in the framework of gaussian based density functional method: the case of isomerization reactions

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80038-x ◽

1995 ◽

pp. 255-272 ◽

Author(s):

Y. Abashkin ◽

N. Russo ◽

E. Sicilia ◽

M. Toscano

Keyword(s):

Constrained Optimization ◽

Density Functional ◽

Transition States ◽

Density Functional Method ◽

Optimization Procedure ◽

Functional Method ◽

Reaction Pathways

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Development, implementation and applications of efficient methodologies for density functional calculations

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80036-6 ◽

1995 ◽

pp. 169-219 ◽

Author(s):

Benny G. Johnson

Keyword(s):

Density Functional Calculations ◽

Density Functional

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Foreword

Theoretical and Computational Chemistry - Modern Density Functional Theory - A Tool for Chemistry ◽

10.1016/s1380-7323(05)80029-9 ◽

1995 ◽

pp. v

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