Festschrift in honour of P. R. Surjan

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this topical collection (30 articles)

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  1. Regular Article

    PNOF5 calculations based on the “thermodynamic fragment energy method”: C n H2n+2 (n = 1, 10) and (FH) n (n = 1, 8) as test cases

    Xabier Lopez, Mario Piris Article:151
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    Regular Article

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

    L. Udvardi Article:149

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    Regular Article

    Local random phase approximation with projected oscillator orbitals

    Bastien Mussard, János G. Ángyán Article:148

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    Regular Article

    Helical molecular redox actuators with pancake bonds?

    Pierre Beaujean, Miklos Kertesz Article:147

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    Regular Article

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

    Zoltán Rolik, Mihály Kállay Article:143

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    Regular Article

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

    Roberto C. Bochicchio Article:138

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    Regular Article

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

    Paul G. Mezey Article:134

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    Regular Article

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

    Bence Hégely, Ferenc Bogár, György G. Ferenczy… Article:132

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    Regular Article

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

    Gábor J. Halász, András Csehi, Ágnes Vibók Article:128

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    Regular Article

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

    Patrick Cassam-Chenaï Article:125

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    Regular Article

    Combination of many-body perturbation theory and quantum electrodynamics

    Ingvar Lindgren, Johan Holmberg, Sten Salomonson Article:123

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    Regular Article

    Excitation energies from time-dependent generalized valence bond method

    Koushik Chatterjee, Katarzyna Pernal Article:118

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    Regular Article

    Atoms and bonds in molecules: topology and properties

    Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier Article:117

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    Regular Article

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

    Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek… Article:116

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    Regular Article

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

    Andrey M. Tokmachev, Andrei L. Tchougréeff… Article:115

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    Regular Article

    Hydrocarbon chains and rings: bond length alternation in finite molecules

    Jenő Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi Article:114

  17. Regular Article

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

    Jerzy Cioslowski Article:113
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    Regular Article

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

    Károly Németh Article:109

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    Regular Article

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

    F. Kalincsák, G. Pongor Article:108

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    Regular Article

    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 Article:107
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