Kállay, Mihály

Péter R. Surján

Kállay, Mihály - Péter R. Surján, ebook


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Table of contents

1. Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján
Ágnes Szabados, Mihály Kállay, Péter G. Szalay

2. Combination of many-body perturbation theory and quantum electrodynamics
Ingvar Lindgren, Johan Holmberg, Sten Salomonson

3. Efficient calculation of the density response function from generalized polarizabilities
Tomasz Janowski, Krzysztof Wolinski, Peter Pulay

4. 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 ?ársky, Roman ?urík

5. Relations between real molecules through abstract molecules: the reference cluster approach
Paul G. Mezey

6. Hermitian “chemical” Hamiltonian: an alternative ab initio method
I. Mayer

7. Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich–Wilsonian B-matrix
F. Kalincsák, G. Pongor

8. Helical molecular redox actuators with pancake bonds?
Pierre Beaujean, Miklos Kertesz

9. Atoms and bonds in molecules: topology and properties
Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier

10. Topological coordinates for bar polyhex carbon structures
István László

11. Hydrocarbon chains and rings: bond length alternation in finite molecules
Jen? Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi

12. On the non-integer number of particles in molecular system domains: treatment and description
Roberto C. Bochicchio

13. Local random phase approximation with projected oscillator orbitals
Bastien Mussard, János G. Ángyán

14. 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

15. Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations
Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek, Jozef Noga

16. A QM/MM program using frozen localized orbitals and the Huzinaga equation
Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay

17. The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@


L. Udvardi

18. Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom
Jerzy Cioslowski

19. Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology
Andrey M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski

20. Photodissociation dynamics of the


ion initiated by several different laser pulses
Gábor J. Halász, András Csehi, Ágnes Vibük

21. Spin contamination and noncollinearity in general complex Hartree–Fock wave functions
Patrick Cassam-Chenaï

22. PNOF5 calculations based on the “thermodynamic fragment energy method”:



mathrm{(FH)}_{n}(n=1, 8)

as test cases
Xabier Lopez, Mario Piris

23. Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states
V. N. Glushkov, X. Assfeld

24. Metallic and semiconducting 1D conjugated polymers based on

mathrm{-S-Cequiv C-}

repeating units in poly(sulfur acetylide)
Károly Németh

25. Unconventional bond functions for quantum chemical calculations
Dávid Mester, József Csontos, Mihály Kállay

26. Excitation energies from time-dependent generalized valence bond method
Koushik Chatterjee, Katarzyna Pernal

27. Novel orthogonalization and biorthogonalization algorithms
Zsuzsanna Tóth, Péter R. Nagy, Péter Jeszenszki, Ágnes Szabados

28. Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions
Laurence Hamdan, Khaled Abdel-Maksoud, Riya Radia, Janine Boodram, Kwan Y. Man, Iain McGregor, Catherine Munteanu, Kishan Muthu, Jannat Poddar, Joanna Roberts, Stephanie Sadler, Nabeela Siddiqi, Sianne Tam, Anna Andreou, Oren A. Scherman, Edina Rosta

29. A second-order multi-reference quasiparticle-based perturbation theory
Zoltán Rolik, Mihály Kállay

30. Second-order Møller–Plesset perturbation (MP2) theory at finite temperature: relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method
Masato Kobayashi, Tetsuya Taketsugu

Keywords: Chemistry, Theoretical and Computational Chemistry, Atomic/Molecular Structure and Spectra, Physical Chemistry

Publication year
Highlights in Theoretical Chemistry
Natural Sciences
Printed ISBN

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