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Reviews of modern quantum chemistry : a celebration of the contributions of Robert G. Parr /
This important book collects together state-of-the-art reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry - synthesis, structure, reactivity and dynamics - is mainly on control . A variety of essential computati...
| Clasificación: | Libro Electrónico |
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| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Singapore ; River Edge, N.J. :
World Scientific,
©2002.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Vol. I. Personal introduction / Walter Kohn
- Reminiscence: on the density-functional road to Chapel Hill with Robert G. Parr / Mel Levy
- Reminiscence: the discovery of zero differential overlap: an example of extraordinary creativity / Rudolf Pariser
- Applications of the automorphisms of SO(8) to the atomic f-shell / B.R. Judd and Edwin Lo
- Symmetrical conditions for the state coupling coefficients in the open-shell SCF theory / Boris N. Plakhutin
- Probability distributions and valence shells in atoms / Andreas Savin
- The fundamental significance of electrostatic potentials at nuclei / Peter Politzer, Pat Lane and Jane S. Murray
- Electron momentum distributions at the zero momentum critical point / Ajit J. Thakkar
- Information theoretical approaches to quantum chemistry / Shridhar R. Gadre
- Information distance analysis of bond multiplicities in model systems / Roman F. Nalewajski and Karl Jug
- Quantum chemical justification for Clar's valence structures / Milan Randic
- A heuristic MO-LCAO model for standard and nonstandard chemical bonds / Giuseppe Del Re
- Relativistic coupled cluster calculations for heavy and super-heavy elements / Uzi Kaldor, Ephraim Eliav and Arie Landau
- SAC-CI general-R method: theory and applications to the multi-electron processes / Masahiro Ehara ... [et al.]
- Theoretical determination of the electric polarizability and hyperpolarizability of atoms and molecules: some interesting cases / George Maroulis
- Dissociation, isomerization and isotope scrambling of benzene: a theoretical view / Alexander M. Mebel.
- Vibronic coupling and nonadiabatic molecular dynamics / Susanta Mahapatra
- Density functions and generating wave functions / Ramon Carbó-Dorca
- Density functional theory as thermodynamics / Á. Nagy
- Many-body theory of highly inhomogeneous fermion assemblies / I.A. Howard and N.H. March
- Functional expansion approach in density functional theory / Shubin Liu
- Some properties of the average electron density / Ralph G. Pearson
- Electron correlation and Coulomb hole deduced from X-ray scattering intensities: experimental and theoretical studies / Noboru Watanabe ... [et al.]
- Electron correlation studies by means of electron-pair density functions / Elmer Valderrama ... [et al.]
- Kinetic energy functionals: history, challenges and prospects / Eduardo V. Ludeña and Valentin V. Karasiev
- Approximate N-representability by correlated-determinant wavefunctions / Lou Massa
- A transversing physical connection between kinetic, exchange and correlation functionals / Takao Tsuneda and Kimihiko Hirao
- Correlation energy densities: E pluribus unum / Jianmin Tao and John P. Perdew
- Kohn-Sham analogues of Koopmans' theorem and the occupied-orbital-dependent Hartree-Fock exchange potential / O.V. Gritsenko, M. Grüning and E.J. Baerends
- The local multiplicative potential of the self-interaction corrected approximation / Felipe Aparicio ... [et al.]
- Normconserving pseudopotentials for the exact exchange functional / E. Engel ... [et al.]
- Bielectronic densities: analysis and applications in molecular structure and chemical reactivity / Jordi Poater ... [et al.].
- Vol. II. Chemical reactivity and dynamics within a density-based quantum mechanical framework / P.K. Chattaraj, A. Poddar and B. Maiti
- Reactivity criteria in spin-polarized density functional theory / Rubicelia Vargas ... [et al.]
- Characterization of chemical reactions through classical concepts and DFT descriptors / Soledad Gutiérrez-Oliva, Pablo Jaque and Alejandro Toro-Labbé
- Fukui functions and local softness / Henry Chermette, Pascal Boulet and Stefan Portmann
- Fukui function in chemistry / P. Fuentealba and R. Contreras
- The nuclear Fukui function / P. Geerlings, F. De Proft and R. Balawender
- Charge sensitivities of molecules and their fragments / Roman F. Nalewajski
- Accurate DFT calculation of core-electron binding energies / Delano P. Chong
- Hypercoordination: a topological point of view / Alberto Vela and Gabriel Merino
- Time-dependent (current) density functional theory for periodic systems / F. Kootstra ... [et al.]
- Ten topical questions in time-dependent density functional theory / Neepa T. Maitra ... [et al.]
- Casuality in time-dependent density-functional theory / Manoj K. Harbola
- Theoretical studies of molecular magnetism / Hendrik F. Hameka
- Modeling molecular magnetism / Claude A. Daul, Ilaria Ciofini and Alessandro Bencini
- Density concept in materials modeling at different length scales / Swapan K. Ghosh
- Energy density in materials and chemical reaction systems / Akitomo Tachibana
- Pristine and silicon-substituted small-carbon-clusters and fullerenes: electronic structure and reactivity / Miquel Solà ... [et al.]
- Novel metal encapsulated caged clusters of silicon / Vijay Kumar and Yoshiyuki Kawazoe
- Density functional theory calculation of transition metal clusters / Andreas M. Köster ... [et al.]
- Electronic shell effects in metal clusters and their consequences for cluster self-assembling / J.A. Alonso ... [et al.]
- Orbitals from molecular orbital and density functional theories for ionic systems / Jorge Garza ... [et al.
- Application of density functional theory to the study and design of molecular electronic devices: the metal-molecule interface / Pedro A. Derosa, Angelica G. Zacarias and Jorge M. Seminario
- Melting in finite sized systems / D.G. Kanhere, Abhijat Vichare and S.A. Blundell
- Parameterization of cosmo solvent model for self-consistent charge density-functional based tight-binding calculations / Zhenyu Lu ... [et al.]
- Topological analysis of hydrogen-bonded complexes / Jordi Muñoz ... [et al.]
- Insights from theoretical investigations of aqueous clusters / P. Tarakeshwar, Han Myoung Lee and Kwang S. Kim
- First principles molecular dynamics simulations using density-functional theory / Marat Valiev ... [et al.]
- Fuzzy logic strategies for the treatment of the molecular recognition problem / Jürgen Brickmann, Matthias Keil and Thomas E. Exner
- Density functional theory (DFT) and drug design / Marcin Hoffmann and Jacek Rychlewski.