Festschrift in honour of P. R. Surjan

Articles (30 in this collection)

1. Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján

   Authors

   • Ágnes Szabados
   • Mihály Kállay
   • Péter G. Szalay

   • Content type: Preface
   • Published: 31 December 2015

   • Article: 19

2. Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions

   Authors (first, second and last of 16)

   • Laurence Hamdan
   • Khaled Abdel-Maksoud
   • Edina Rosta

   • Content type: Regular Article
   • Open Access
   • Published: 26 December 2015

   • Article: 13

   

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

   Authors

   • Tomasz Janowski
   • Krzysztof Wolinski
   • Peter Pulay

   • Content type: Regular Article
   • Published: 21 December 2015

   • Article: 6

   

4. Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states

   Authors

   • V. N. Glushkov
   • X. Assfeld

   • Content type: Regular Article
   • Published: 10 December 2015

   • Article: 3

5. PNOF5 calculations based on the “thermodynamic fragment energy method”: C _n H_2n+2 (n = 1, 10) and (FH) _n (n = 1, 8) as test cases

   Authors

   • Xabier Lopez
   • Mario Piris

   • Content type: Regular Article
   • Open Access
   • Published: 20 November 2015

   • Article: 151

   

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

   Authors

   • L. Udvardi

   • Content type: Regular Article
   • Published: 17 November 2015

   • Article: 149

   

7. Local random phase approximation with projected oscillator orbitals

   Authors

   • Bastien Mussard
   • János G. Ángyán

   • Content type: Regular Article
   • Published: 14 November 2015

   • Article: 148

   

8. Helical molecular redox actuators with pancake bonds?

   Authors

   • Pierre Beaujean
   • Miklos Kertesz

   • Content type: Regular Article
   • Published: 12 November 2015

   • Article: 147

   

9. A second-order multi-reference quasiparticle-based perturbation theory

   Authors

   • Zoltán Rolik
   • Mihály Kállay

   • Content type: Regular Article
   • Published: 07 November 2015

   • Article: 143

   

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

    Authors

    • Roberto C. Bochicchio

    • Content type: Regular Article
    • Published: 23 October 2015

    • Article: 138

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

    Authors

    • Paul G. Mezey

    • Content type: Regular Article
    • Published: 16 October 2015

    • Article: 134

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

    Authors (first, second and last of 4)

    • Bence Hégely
    • Ferenc Bogár
    • Mihály Kállay

    • Content type: Regular Article
    • Published: 16 October 2015

    • Article: 132

    

13. Photodissociation dynamics of the \(\hbox {D}_{2}^{+}\) ion initiated by several different laser pulses

    Authors

    • Gábor J. Halász
    • András Csehi
    • Ágnes Vibók

    • Content type: Regular Article
    • Published: 14 October 2015

    • Article: 128

    

14. Spin contamination and noncollinearity in general complex Hartree–Fock wave functions

    Authors

    • Patrick Cassam-Chenaï

    • Content type: Regular Article
    • Published: 12 October 2015

    • Article: 125

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

    Authors

    • Ingvar Lindgren
    • Johan Holmberg
    • Sten Salomonson

    • Content type: Regular Article
    • Published: 06 October 2015

    • Article: 123

    

16. Atoms and bonds in molecules: topology and properties

    Authors

    • Jessica E. Besaw
    • Peter L. Warburton
    • Raymond A. Poirier

    • Content type: Regular Article
    • Published: 18 September 2015

    • Article: 117

    

17. Excitation energies from time-dependent generalized valence bond method

    Authors

    • Koushik Chatterjee
    • Katarzyna Pernal

    • Content type: Regular Article
    • Published: 18 September 2015

    • Article: 118

    

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

    Authors (first, second and last of 4)

    • Gabriela Orešková
    • Lukáš Krivosudský
    • Jozef Noga

    • Content type: Regular Article
    • Published: 16 September 2015

    • Article: 116

    

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

    Authors

    • Andrey M. Tokmachev
    • Andrei L. Tchougréeff
    • Richard Dronskowski

    • Content type: Regular Article
    • Published: 11 September 2015

    • Article: 115

    

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

    Authors (first, second and last of 4)

    • Jenő Kürti
    • János Koltai
    • Viktor Zólyomi

    • Content type: Regular Article
    • Published: 09 September 2015

    • Article: 114

    

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

    Authors

    • Jerzy Cioslowski

    • Content type: Regular Article
    • Open Access
    • Published: 05 September 2015

    • Article: 113

22. Metallic and semiconducting 1D conjugated polymers based on –S–C\(\equiv \)C– repeating units in poly(sulfur acetylide)

    Authors

    • Károly Németh

    • Content type: Regular Article
    • Published: 22 August 2015

    • Article: 109

    

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

    Authors

    • F. Kalincsák
    • G. Pongor

    • Content type: Regular Article
    • Published: 18 August 2015

    • Article: 108

24. 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

    Authors

    • Masato Kobayashi
    • Tetsuya Taketsugu

    • Content type: Regular Article
    • Published: 15 August 2015

    • Article: 107

    

25. Topological coordinates for bar polyhex carbon structures

    Authors

    • István László

    • Content type: Regular Article
    • Published: 12 August 2015

    • Article: 104

    

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

    Authors

    • Petr Čársky
    • Roman Čurík

    • Content type: Regular Article
    • Published: 07 August 2015

    • Article: 102

    

27. Novel orthogonalization and biorthogonalization algorithms

    Authors (first, second and last of 4)

    • Zsuzsanna Tóth
    • Péter R. Nagy
    • Ágnes Szabados

    • Content type: Regular Article
    • Published: 01 August 2015

    • Article: 100

    

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

    Authors (first, second and last of 5)

    • Luis Lain
    • Alicia Torre
    • Gustavo E. Massaccesi

    • Content type: Regular Article
    • Published: 04 July 2015

    • Article: 85

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

    Authors

    • I. Mayer

    • Content type: Regular Article
    • Published: 04 July 2015

    • Article: 86

30. Unconventional bond functions for quantum chemical calculations

    Authors

    • Dávid Mester
    • József Csontos
    • Mihály Kállay

    • Content type: Regular Article
    • Published: 15 May 2015

    • Article: 74