Theoretical Chemistry in Belgium - nouveau livre

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Page de détail modifiée en dernier sur 2023-12-21T19:45:38+01:00 (Zurich)
ISBN/EAN: 9783642413155

ISBN - Autres types d'écriture:
3-642-41315-3, 978-3-642-41315-5
Autres types d'écriture et termes associés:
Auteur du livre: deleuze, benoit, champ champagne, tom, frank michael, cham, ley michael, benoît, proft
Titre du livre: belgium, theoretical chemistry

Données de l'éditeur

Auteur: Benoît Champagne; Michael S. Deleuze; Frank De Proft; Tom Leyssens
Titre: Highlights in Theoretical Chemistry; Theoretical Chemistry in Belgium - A Topical Collection from Theoretical Chemistry Accounts
Editeur: Springer; Springer Berlin
288 Pages
Date de parution: 2013-10-16
Berlin; Heidelberg; DE
Imprimé / Fabriqué en
Langue: Anglais
96,29 € (DE)
99,00 € (AT)
118,00 CHF (CH)
Available
VI, 288 p. 158 illus., 98 illus. in color.

EA; E107; eBook; Nonbooks, PBS / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Charge-transfer Processes; Density Functional Theory; Electron Momentum Spectroscopy; Electronegativity Equalization Method; Molecular Alignment Problems; Potential Energy Surface; Radical Electrophilicities in Solvent; B; Theoretical and Computational Chemistry; Atomic/Molecular Structure and Spectra; Physical Chemistry; Theoretical Chemistry; Atomic and Molecular Structure and Properties; Physical Chemistry; Chemistry and Materials Science; Kernphysik; Physikalische Chemie; BB

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces.- Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems.- Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.- Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method.- Implementation in the Pyvib2 program of the localized mode method and application to a helicene.- Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics.- A simple DFT-based diagnostic for non dynamical correlation.- Is there an exact potential energy surface?.- From atoms to biomolecules: a fruitful perspective.- Smoothed Gaussian molecular fields: an evaluation of molecular alignment problems.- Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction.- Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory.- Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies.- Radical electrophilicities in solvent.- Time-dependent density functional theory study of charge transfer in collisions.- Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer.- Stabilization of merocyanine by protonation, charge, and external electric fields and effects on the isomerization of spiropyran: a computational study.- Theoretical chemistry in Belgium.- S5 graphs as model systems for icosahedral Jahn–Teller problems.- Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system.- Mechanism of ketone hydrosilylation using NHC–Cu(I) catalysts: a computational study.- Combining molecular dynamics with Monte Carlo simulations: implementations and applications.- The Boron conundrum: the case of cationic clusters B n + with n = 2–20.

Selected contributions from the journal Theoretical Chemistry Accounts

Now available in hardcover

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