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Péter R. Surján

A Festschrift from Theoretical Chemistry Accounts

  • Book
  • © 2016

Overview

Editors:
  1. Ágnes Szabados

    1. Laboratory of Theoretical Chemistry, Eötvös Loránd University, Budapest, Hungary

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  2. Mihály Kállay

    1. Budapest Univ.of Technol. and Economics, Dept.of Physical Chem.and Mat. Sci., Budapest, Hungary

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    You can also search for this editor in PubMed   Google Scholar

  3. Péter G. Szalay

    1. Laboratory of Theoretical Chemistry, Eötvös Loránd University, Budapest, Hungary

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  • Presents selected contributions from the journal Theoretical Chemistry Accounts
  • Now available in hardcover
  • Written by experts

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 12)

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Table of contents (30 chapters)

  1. Front Matter

    Pages i-vi
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  2. Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján

    • Ágnes Szabados, Mihály Kállay, Péter G. Szalay
    Pages 1-1

  3. Combination of many-body perturbation theory and quantum electrodynamics

    • Ingvar Lindgren, Johan Holmberg, Sten Salomonson
    Pages 3-7

  4. Efficient calculation of the density response function from generalized polarizabilities

    • Tomasz Janowski, Krzysztof Wolinski, Peter Pulay
    Pages 9-14

  5. Use of graphics processing units for effi cient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

    • Petr Čársky, Roman Čurík
    Pages 15-23

  6. Relations between real molecules through abstract molecules: the reference cluster approach

    • Paul G. Mezey
    Pages 25-30

  7. Hermitian “chemical” Hamiltonian: an alternative ab initio method

    • I. Mayer
    Pages 31-40

  8. Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich–Wilsonian B-matrix

    • F. Kalincsák, G. Pongor
    Pages 41-45

  9. Helical molecular redox actuators with pancake bonds?

    • Pierre Beaujean, Miklos Kertesz
    Pages 47-56

  10. Atoms and bonds in molecules: topology and properties

    • Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier
    Pages 57-71

  11. Topological coordinates for bar polyhex carbon structures

    • István László
    Pages 73-79

  12. Hydrocarbon chains and rings: bond length alternation in finite molecules

    • Jenő Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi
    Pages 81-88

  13. On the non-integer number of particles in molecular system domains: treatment and description

    • Roberto C. Bochicchio
    Pages 89-97

  14. Local random phase approximation with projected oscillator orbitals

    • Bastien Mussard, János G. Ángyán
    Pages 99-114

  15. A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

    • Luis Lain, Alicia Torre, Diego R. Alcoba, Ofelia B. Oña, Gustavo E. Massaccesi
    Pages 115-121

  16. Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations

    • Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek, Jozef Noga
    Pages 123-132

  17. A QM/MM program using frozen localized orbitals and the Huzinaga equation

    • Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay
    Pages 133-144

  18. The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@\(C^{-1,3}_{60}\)

    • L. Udvardi
    Pages 145-148

  19. Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom

    • Jerzy Cioslowski
    Pages 149-155

  20. Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology

    • Andrey M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski
    Pages 157-164
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Keywords

About this book

In this Festschrift dedicated to the 60th birthday of Péter R. Surján, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

Editors and Affiliations

  • Laboratory of Theoretical Chemistry, Eötvös Loránd University, Budapest, Hungary

    Ágnes Szabados, Péter G. Szalay

  • Budapest Univ.of Technol. and Economics, Dept.of Physical Chem.and Mat. Sci., Budapest, Hungary

    Mihály Kállay

About the editors

Agnes Szabados (Eotvos University, Budapest, Hungary)
Mihaly Kallay (Budapest University of Technology and Economics, Hungary)
Peter Szalay (Eotvos University, Budapest, Hungary)

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