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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 |
|---|---|
| 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 |
MARC
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| 245 | 0 | 0 | |a Reviews of modern quantum chemistry : |b a celebration of the contributions of Robert G. Parr / |c editor, K.D. Sen. |
| 260 | |a Singapore ; |a River Edge, N.J. : |b World Scientific, |c ©2002. | ||
| 300 | |a 1 online resource | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 504 | |a Includes bibliographical references and indexes. | ||
| 520 | |a 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 computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities fo. | ||
| 505 | 0 | |a 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. | |
| 505 | 8 | |a 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.]. | |
| 505 | 8 | |a 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. | |
| 590 | |a eBooks on EBSCOhost |b EBSCO eBook Subscription Academic Collection - Worldwide | ||
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 6 | |a Chimie quantique. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Physical & Theoretical. |2 bisacsh | |
| 650 | 7 | |a Quantum chemistry. |2 fast |0 (OCoLC)fst01085086 | |
| 700 | 1 | |a Parr, Robert G., |d 1921-2017. | |
| 700 | 1 | |a Sen, K. D. |q (Kali Das), |d 1948- | |
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