Péter R. Surján

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

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.

• Hartree–Fock theory
• Perturbation theory
• Hartree–Fock wave functions
• Quantum chemistry
• Orthogonalization algorithms
• Biorthogonalization algorithms
• Molecular modeling

• 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

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

Policies and ethics