| Author: |
Ágnes Szabados, Mihály Kállay & Péter G. Szalay
|
| Published in: | Springer |
| Release Year: | 2016 |
| ISBN: | 978-3-662-49825-5 |
| Pages: | 259 |
| Edition: |
Highlights in Theoretical Chemistry Vol.12
|
| File Size: | 9 MB |
| File Type: | |
| Language: | English |
Description of Péter R. Surján A Festschrift from Theoretical Chemistry Accounts
Péter R. Surján A Festschrift from Theoretical Chemistry Accounts Ritten by Ágnes Szabados, Mihály Kállay & Péter G. Szalay Published at 2016 by Springer international publishing.
Content of Péter R. Surján A Festschrift from Theoretical Chemistry Accounts
Preface to the special collection of theoretical chemistry accounts
in honor of Péter R. Surján.... 1
in honor of Péter R. Surján.... 1
Ágnes Szabados, Mihály Kállay, Péter G. Szalay
Combination of many-body perturbation theory and quantum
electrodynamics 3
Ingvar Lindgren, Johan Holmberg, Sten Salomonson
Efficient calculation of the density response function from generalized
polarizabilities .. 9
Tomasz Janowski, Krzysztof Wolinski, Peter Play
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 .. 15
Petr ýársky, Roman ýurík
Relations between real molecules through abstract molecules: the reference
cluster approach .... 25
Paul G. Mezey
Hermitian “chemical” Hamiltonian: an alternative ab initio method .. 31
I. Mayer
Internal coordinates and orthogonality: features of the pseudoinverse
of the Eliashevich–Wilsonian B-matrix. 41
F. Kalincsák, G. Pongor
Helical molecular redox actuators with pancake bonds? .. 47
Pierre Beaujean, Miklos Kertesz
Atoms and bonds in molecules: topology and properties .. 57
Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier
Topological coordinates for bar polyhex carbon structures ... 73
István László
Hydrocarbon chains and rings: bond length alternation infinite molecules. 81
JenoÝ Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi
On the non-integer number of particles in molecular system domains:
treatment and description ... 89
Roberto C. Bochicchio
Local random phase approximation with projected oscillator orbitals .... 99
Bastien Mussard, János G. Ángyán
A study of the compactness of wave functions based on Shannon entropy
indices: a seniority number approach .... 115
Luis Lain, Alicia Torre, Diego R. Alcoba, Ofelia B. Oña, Gustavo E. Massaccesi
Structural and spectral properties of tartrate complexes of vanadium(V)
from quantum chemical calculations 123
Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek, Jozef Noga
A QM/MM program using frozen localized orbitals
and the Huzinaga equation. 133
Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay
The exchange coupling between the valence electrons of the fullerene
cage and the electrons of the N atoms in N@C−1,360 ... 145
L. Udvardi
Partial-wave decomposition of the ground-state wavefunction
of the two-electron harmonium atom .... 149
Jerzy Cioslowski
Benchmarks of graph invariants for hydrogen-bond networks in water
clusters of different topology ... 157
Andrey M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski
Photodissociation dynamics of the D+
2 ion initiated by several different
laser pulses... 165
Gábor J. Halász, András Csehi, Ágnes Vibók
Spin contamination and noncollinearity in general complex
Hartree–Fock wave functions.. 175
Patrick Cassam-Chenaï
PNOF5 calculations based on the “thermodynamic fragment energy
method”: CnH2n+2 (n = 1, 10) and (FH)n (n = 1, 8) as test cases ... 181
Xabier Lopez, Mario Paris
Orthogonality-constrained Hartree–Fock and perturbation theory
for high-spin open-shell excited states ... 189
V. N. Glushkov, X. Ashfield
Metallic and semiconducting 1D conjugated polymers based
on –S–C≡C– repeating units in poly(sulfur acetylide) .. 199
Károly Németh
Unconventional bond functions for quantum chemical calculations.... 205
Dávid Mester, József Csontos, Mihály Kállay
Excitation energies from the time-dependent generalized valence
bond method 219
Koushik Chatterjee, Katarzyna Pernal
Novel orthogonalization and orthogonalization algorithms:
Towards multistate multiconfiguration perturbation theory. 229
Zsuzsanna Tóth, Péter R. Nagy, Péter Jeszenszki, Ágnes Szabados
Deviation from the anti-Markovnikov rule: a computational study
of the regio- and stereoselectivity of diene hydroboration reactions.... 235
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
A second-order multi-reference quasiparticle-based perturbation theory.... 249
Zoltán Rolik, Mihály Kállay
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.... 257
Masato Kobayashi, Tetsuya Taketsugu
Combination of many-body perturbation theory and quantum
electrodynamics 3
Ingvar Lindgren, Johan Holmberg, Sten Salomonson
Efficient calculation of the density response function from generalized
polarizabilities .. 9
Tomasz Janowski, Krzysztof Wolinski, Peter Play
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 .. 15
Petr ýársky, Roman ýurík
Relations between real molecules through abstract molecules: the reference
cluster approach .... 25
Paul G. Mezey
Hermitian “chemical” Hamiltonian: an alternative ab initio method .. 31
I. Mayer
Internal coordinates and orthogonality: features of the pseudoinverse
of the Eliashevich–Wilsonian B-matrix. 41
F. Kalincsák, G. Pongor
Helical molecular redox actuators with pancake bonds? .. 47
Pierre Beaujean, Miklos Kertesz
Atoms and bonds in molecules: topology and properties .. 57
Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier
Topological coordinates for bar polyhex carbon structures ... 73
István László
Hydrocarbon chains and rings: bond length alternation infinite molecules. 81
JenoÝ Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi
On the non-integer number of particles in molecular system domains:
treatment and description ... 89
Roberto C. Bochicchio
Local random phase approximation with projected oscillator orbitals .... 99
Bastien Mussard, János G. Ángyán
A study of the compactness of wave functions based on Shannon entropy
indices: a seniority number approach .... 115
Luis Lain, Alicia Torre, Diego R. Alcoba, Ofelia B. Oña, Gustavo E. Massaccesi
Structural and spectral properties of tartrate complexes of vanadium(V)
from quantum chemical calculations 123
Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek, Jozef Noga
A QM/MM program using frozen localized orbitals
and the Huzinaga equation. 133
Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay
The exchange coupling between the valence electrons of the fullerene
cage and the electrons of the N atoms in N@C−1,360 ... 145
L. Udvardi
Partial-wave decomposition of the ground-state wavefunction
of the two-electron harmonium atom .... 149
Jerzy Cioslowski
Benchmarks of graph invariants for hydrogen-bond networks in water
clusters of different topology ... 157
Andrey M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski
Photodissociation dynamics of the D+
2 ion initiated by several different
laser pulses... 165
Gábor J. Halász, András Csehi, Ágnes Vibók
Spin contamination and noncollinearity in general complex
Hartree–Fock wave functions.. 175
Patrick Cassam-Chenaï
PNOF5 calculations based on the “thermodynamic fragment energy
method”: CnH2n+2 (n = 1, 10) and (FH)n (n = 1, 8) as test cases ... 181
Xabier Lopez, Mario Paris
Orthogonality-constrained Hartree–Fock and perturbation theory
for high-spin open-shell excited states ... 189
V. N. Glushkov, X. Ashfield
Metallic and semiconducting 1D conjugated polymers based
on –S–C≡C– repeating units in poly(sulfur acetylide) .. 199
Károly Németh
Unconventional bond functions for quantum chemical calculations.... 205
Dávid Mester, József Csontos, Mihály Kállay
Excitation energies from the time-dependent generalized valence
bond method 219
Koushik Chatterjee, Katarzyna Pernal
Novel orthogonalization and orthogonalization algorithms:
Towards multistate multiconfiguration perturbation theory. 229
Zsuzsanna Tóth, Péter R. Nagy, Péter Jeszenszki, Ágnes Szabados
Deviation from the anti-Markovnikov rule: a computational study
of the regio- and stereoselectivity of diene hydroboration reactions.... 235
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
A second-order multi-reference quasiparticle-based perturbation theory.... 249
Zoltán Rolik, Mihály Kállay
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.... 257
Masato Kobayashi, Tetsuya Taketsugu
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