| Book Name: | A Festschrift from Theoretical Chemistry Accounts by Péter R. Surján |
| Category: | Physical Chemistry |
| Free Download: | Available |
A Festschrift from Theoretical Chemistry Accounts by Péter R. Surján
Book Description:
Péter R. Surján: A Festschrift from Theoretical Chemistry Accounts
Author(s): Ágnes Szabados, Mihály Kállay, Péter G. Szalay (eds.)
Series: Highlights in Theoretical Chemistry 12
Publisher: Springer-Verlag Berlin Heidelberg, Year: 2016
ISBN: 978-3-662-49824-8
| Title: | A Festschrift from Theoretical Chemistry Accounts |
| Editor: | Ágnes Szabados, Mihály Kállay, Péter G. Szalay |
| Edition: | 12 (Highlights in Theoretical Chemistry) |
| Publisher: | Springer Publications |
| Length: | 259 pages |
| Size: | 9.47 MB |
| Language: | English |
A Festschrift from Theoretical Chemistry Accounts by Péter R. Surján Table Of Contents
Front Matter….Pages i-vi
Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján….Pages 1-1
Combination of many-body perturbation theory and quantum electrodynamics….Pages 3-7
Efficient calculation of the density response function from generalized polarizabilities….Pages 9-14
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….Pages 15-23
Relations between real molecules through abstract molecules: the reference cluster approach….Pages 25-30
Hermitian “chemical” Hamiltonian: an alternative ab initio method….Pages 31-40
Internal coordinates and orthogonality: features of the pseudoinverse of the Eliashevich–Wilsonian B-matrix….Pages 41-45
Helical molecular redox actuators with pancake bonds?….Pages 47-56
Atoms and bonds in molecules: topology and properties….Pages 57-71
Topological coordinates for bar polyhex carbon structures….Pages 73-79
Hydrocarbon chains and rings: bond length alternation in finite molecules….Pages 81-88
On the non-integer number of particles in molecular system domains: treatment and description….Pages 89-97
Local random phase approximation with projected oscillator orbitals….Pages 99-114
A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach….Pages 115-121
Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations….Pages 123-132
A QM/MM program using frozen localized orbitals and the Huzinaga equation….Pages 133-144
Partial-wave decomposition of the ground-state wavefunction of the two-electron harmonium atom….Pages 145-148
Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology….Pages 149-155
Spin contamination and noncollinearity in general complex Hartree–Fock wave functions….Pages 157-164
Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states….Pages 165-173
Unconventional bond functions for quantum chemical calculations….Pages 175-180
Excitation energies from time-dependent generalized valence bond method….Pages 181-187
Novel orthogonalization and biorthogonalization algorithms….Pages 189-197
Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions….Pages 199-204
A second-order multi-reference quasiparticle-based perturbation theory….Pages 205-217
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….Pages 219-227
….Pages 229-234