Péter R. Surján

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

Chapter 2 Combination of many-body perturbation theory and quantum electrodynamics

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

Chapter 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

Chapter 5 Relations between real molecules through abstract molecules: the reference cluster approach

Chapter 6 Hermitian “chemical” Hamiltonian: an alternative ab initio method

Chapter 7 Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich–Wilsonian B-matrix

Chapter 8 Helical molecular redox actuators with pancake bonds?

Chapter 9 Atoms and bonds in molecules: topology and properties

Chapter 10 Topological coordinates for bar polyhex carbon structures

Chapter 11 Hydrocarbon chains and rings: bond length alternation in finite molecules

Chapter 12 On the non-integer number of particles in molecular system domains: treatment and description

Chapter 13 Local random phase approximation with projected oscillator orbitals

Chapter 14 A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

Chapter 15 Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations

Chapter 16 A QM/MM program using frozen localized orbitals and the Huzinaga equation

Chapter 17 The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@ $$C^{-1,3}_{60}$$

Chapter 18 Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom

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

Chapter 20 Photodissociation dynamics of the $$D^{+}_{2}$$ ion initiated by several different laser pulses

Chapter 21 Spin contamination and noncollinearity in general complex Hartree–Fock wave functions

Chapter 22 PNOF5 calculations based on the “thermodynamic fragment energy method”: $$\mathrm{C}_{n}\mathrm{H}_{2n+2}(n=1,10)$$ and $$\mathrm{(FH)}_{n}(n=1, 8)$$ as test cases

Chapter 23 Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states

Chapter 24 Metallic and semiconducting 1D conjugated polymers based on $$\mathrm{-S-C\equiv C-}$$ repeating units in poly(sulfur acetylide)

Chapter 25 Unconventional bond functions for quantum chemical calculations

Chapter 26 Excitation energies from time-dependent generalized valence bond method

Chapter 27 Novel orthogonalization and biorthogonalization algorithms

Chapter 28 Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions

Chapter 29 A second-order multi-reference quasiparticle-based perturbation theory

Chapter 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