Advances in Quantum Chemistry
Volume 88
Advances in Quantum Chemistry
Volume 88
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Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical…mehr
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Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D-Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more.
Produktdetails
- Produktdetails
- Verlag: Elsevier Science
- Seitenzahl: 398
- Erscheinungstermin: 19. September 2023
- Englisch
- Abmessung: 231mm x 160mm x 25mm
- Gewicht: 771g
- ISBN-13: 9780443186639
- ISBN-10: 0443186634
- Artikelnr.: 68169456
- Verlag: Elsevier Science
- Seitenzahl: 398
- Erscheinungstermin: 19. September 2023
- Englisch
- Abmessung: 231mm x 160mm x 25mm
- Gewicht: 771g
- ISBN-13: 9780443186639
- ISBN-10: 0443186634
- Artikelnr.: 68169456
1. Spin-constrained Hartree-Fock and the generator coordinate method for
the 2-site Hubbard model.Stijn De Baerdemacker, Hugh Burton, Amir Ayati,
Xeno De Vriendt, Patrick Bultinck and Guillaume Acke2. Analytical
evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over
Slater orbitalsMaria Belen Ruiz3. Hartree-Fock-Roothaan Theory of Molecular
Compton Profiles Via Position Space MethodTelhat Ozdogan4. Analysis of
Research Trend on the Molecular Integrals Over Slater Type OrbitalsMetin
Orbay, Telhat Ozdogan and Mehmet Kara5. An efficient approximation for
accelerating convergence of numerical power series. Results for the
1D-Schroedinger equationAli Bagci and Zühra Günes6. The aims and objectives
of algebraic molecular orbital theoryJun Yasui7. "Binding Energies for
Successive Addition Reaction of .OH with C60: A Laboratory for Testing
Frontier Molecular Orbital Theory"Mark Earl Casida, Abraham Ponra, Anne
Justine ETINDELE and Ousmanou MOTAPON8. Potential energy curves of the
LiRb+ molecular ion from ab initio calculations with all electrons
correlatedMonika Musial and Grzegorz i Skrzynsk9. On the use of complex
GTOs for the evaluation of radial integrals involving oscillating functions
Lorenzo Ugo Ancarani10. Hartree-Fock Calculations on Atoms With Coulomb
Sturmian Basis SetsDaniel Gebremedhin11. Exploring new exchange-correlation
kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard
dimerPierre-Francois Loos, Pina Romaniello and Roberto Orlando12.
Convergence of Møller-Plesset perturbation theory for excited reference
statesHugh Burton and Diana-Gabriela Oprea13. Electronic structure in
organic dye-sensitized solar cells: Insight from density functional theory
and electron dynamics"Hilke Bahmann, Dejan Gemeri and Jean Christophe
Tremblay14. Fully Automatic Calculations of Atomic Energy Levels With
Truncation Energy ErrorsCarlos F. Bunge15. Quantum Monte Carlo method
describing supported metal catalysis: Ni(111)/alumina decomposing methane
as a route to hydrogen.Philip HOGGAN16. Summation By Educated Match: A
Powerful Technique To Sum Both Convergent And Divergent SeriesHarris J.
Silverstone17. Natural Orbital Functional Theory Studies of All-Metal
Aromaticity. The Al3 anionMario Piris, Jesus M. Ugalde, Jose M. Mercero and
Rafael Grande-Aztatzi18. REG-FFLUX: Lifting the veil on electrostatic
interactionsPaul Popelier, Fabio Falcioni and Benjamin Symons19. Quantum
Monte Carlo method for metal-film catalysis: water addition to carbon
monoxide adsorbed on Pt/Al(111), efficient hydrogen productionPhilip
HOGGAN, Asli Öztürk Kiraz and Ali Bagci
the 2-site Hubbard model.Stijn De Baerdemacker, Hugh Burton, Amir Ayati,
Xeno De Vriendt, Patrick Bultinck and Guillaume Acke2. Analytical
evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over
Slater orbitalsMaria Belen Ruiz3. Hartree-Fock-Roothaan Theory of Molecular
Compton Profiles Via Position Space MethodTelhat Ozdogan4. Analysis of
Research Trend on the Molecular Integrals Over Slater Type OrbitalsMetin
Orbay, Telhat Ozdogan and Mehmet Kara5. An efficient approximation for
accelerating convergence of numerical power series. Results for the
1D-Schroedinger equationAli Bagci and Zühra Günes6. The aims and objectives
of algebraic molecular orbital theoryJun Yasui7. "Binding Energies for
Successive Addition Reaction of .OH with C60: A Laboratory for Testing
Frontier Molecular Orbital Theory"Mark Earl Casida, Abraham Ponra, Anne
Justine ETINDELE and Ousmanou MOTAPON8. Potential energy curves of the
LiRb+ molecular ion from ab initio calculations with all electrons
correlatedMonika Musial and Grzegorz i Skrzynsk9. On the use of complex
GTOs for the evaluation of radial integrals involving oscillating functions
Lorenzo Ugo Ancarani10. Hartree-Fock Calculations on Atoms With Coulomb
Sturmian Basis SetsDaniel Gebremedhin11. Exploring new exchange-correlation
kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard
dimerPierre-Francois Loos, Pina Romaniello and Roberto Orlando12.
Convergence of Møller-Plesset perturbation theory for excited reference
statesHugh Burton and Diana-Gabriela Oprea13. Electronic structure in
organic dye-sensitized solar cells: Insight from density functional theory
and electron dynamics"Hilke Bahmann, Dejan Gemeri and Jean Christophe
Tremblay14. Fully Automatic Calculations of Atomic Energy Levels With
Truncation Energy ErrorsCarlos F. Bunge15. Quantum Monte Carlo method
describing supported metal catalysis: Ni(111)/alumina decomposing methane
as a route to hydrogen.Philip HOGGAN16. Summation By Educated Match: A
Powerful Technique To Sum Both Convergent And Divergent SeriesHarris J.
Silverstone17. Natural Orbital Functional Theory Studies of All-Metal
Aromaticity. The Al3 anionMario Piris, Jesus M. Ugalde, Jose M. Mercero and
Rafael Grande-Aztatzi18. REG-FFLUX: Lifting the veil on electrostatic
interactionsPaul Popelier, Fabio Falcioni and Benjamin Symons19. Quantum
Monte Carlo method for metal-film catalysis: water addition to carbon
monoxide adsorbed on Pt/Al(111), efficient hydrogen productionPhilip
HOGGAN, Asli Öztürk Kiraz and Ali Bagci
1. Spin-constrained Hartree-Fock and the generator coordinate method for
the 2-site Hubbard model.Stijn De Baerdemacker, Hugh Burton, Amir Ayati,
Xeno De Vriendt, Patrick Bultinck and Guillaume Acke2. Analytical
evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over
Slater orbitalsMaria Belen Ruiz3. Hartree-Fock-Roothaan Theory of Molecular
Compton Profiles Via Position Space MethodTelhat Ozdogan4. Analysis of
Research Trend on the Molecular Integrals Over Slater Type OrbitalsMetin
Orbay, Telhat Ozdogan and Mehmet Kara5. An efficient approximation for
accelerating convergence of numerical power series. Results for the
1D-Schroedinger equationAli Bagci and Zühra Günes6. The aims and objectives
of algebraic molecular orbital theoryJun Yasui7. "Binding Energies for
Successive Addition Reaction of .OH with C60: A Laboratory for Testing
Frontier Molecular Orbital Theory"Mark Earl Casida, Abraham Ponra, Anne
Justine ETINDELE and Ousmanou MOTAPON8. Potential energy curves of the
LiRb+ molecular ion from ab initio calculations with all electrons
correlatedMonika Musial and Grzegorz i Skrzynsk9. On the use of complex
GTOs for the evaluation of radial integrals involving oscillating functions
Lorenzo Ugo Ancarani10. Hartree-Fock Calculations on Atoms With Coulomb
Sturmian Basis SetsDaniel Gebremedhin11. Exploring new exchange-correlation
kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard
dimerPierre-Francois Loos, Pina Romaniello and Roberto Orlando12.
Convergence of Møller-Plesset perturbation theory for excited reference
statesHugh Burton and Diana-Gabriela Oprea13. Electronic structure in
organic dye-sensitized solar cells: Insight from density functional theory
and electron dynamics"Hilke Bahmann, Dejan Gemeri and Jean Christophe
Tremblay14. Fully Automatic Calculations of Atomic Energy Levels With
Truncation Energy ErrorsCarlos F. Bunge15. Quantum Monte Carlo method
describing supported metal catalysis: Ni(111)/alumina decomposing methane
as a route to hydrogen.Philip HOGGAN16. Summation By Educated Match: A
Powerful Technique To Sum Both Convergent And Divergent SeriesHarris J.
Silverstone17. Natural Orbital Functional Theory Studies of All-Metal
Aromaticity. The Al3 anionMario Piris, Jesus M. Ugalde, Jose M. Mercero and
Rafael Grande-Aztatzi18. REG-FFLUX: Lifting the veil on electrostatic
interactionsPaul Popelier, Fabio Falcioni and Benjamin Symons19. Quantum
Monte Carlo method for metal-film catalysis: water addition to carbon
monoxide adsorbed on Pt/Al(111), efficient hydrogen productionPhilip
HOGGAN, Asli Öztürk Kiraz and Ali Bagci
the 2-site Hubbard model.Stijn De Baerdemacker, Hugh Burton, Amir Ayati,
Xeno De Vriendt, Patrick Bultinck and Guillaume Acke2. Analytical
evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over
Slater orbitalsMaria Belen Ruiz3. Hartree-Fock-Roothaan Theory of Molecular
Compton Profiles Via Position Space MethodTelhat Ozdogan4. Analysis of
Research Trend on the Molecular Integrals Over Slater Type OrbitalsMetin
Orbay, Telhat Ozdogan and Mehmet Kara5. An efficient approximation for
accelerating convergence of numerical power series. Results for the
1D-Schroedinger equationAli Bagci and Zühra Günes6. The aims and objectives
of algebraic molecular orbital theoryJun Yasui7. "Binding Energies for
Successive Addition Reaction of .OH with C60: A Laboratory for Testing
Frontier Molecular Orbital Theory"Mark Earl Casida, Abraham Ponra, Anne
Justine ETINDELE and Ousmanou MOTAPON8. Potential energy curves of the
LiRb+ molecular ion from ab initio calculations with all electrons
correlatedMonika Musial and Grzegorz i Skrzynsk9. On the use of complex
GTOs for the evaluation of radial integrals involving oscillating functions
Lorenzo Ugo Ancarani10. Hartree-Fock Calculations on Atoms With Coulomb
Sturmian Basis SetsDaniel Gebremedhin11. Exploring new exchange-correlation
kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard
dimerPierre-Francois Loos, Pina Romaniello and Roberto Orlando12.
Convergence of Møller-Plesset perturbation theory for excited reference
statesHugh Burton and Diana-Gabriela Oprea13. Electronic structure in
organic dye-sensitized solar cells: Insight from density functional theory
and electron dynamics"Hilke Bahmann, Dejan Gemeri and Jean Christophe
Tremblay14. Fully Automatic Calculations of Atomic Energy Levels With
Truncation Energy ErrorsCarlos F. Bunge15. Quantum Monte Carlo method
describing supported metal catalysis: Ni(111)/alumina decomposing methane
as a route to hydrogen.Philip HOGGAN16. Summation By Educated Match: A
Powerful Technique To Sum Both Convergent And Divergent SeriesHarris J.
Silverstone17. Natural Orbital Functional Theory Studies of All-Metal
Aromaticity. The Al3 anionMario Piris, Jesus M. Ugalde, Jose M. Mercero and
Rafael Grande-Aztatzi18. REG-FFLUX: Lifting the veil on electrostatic
interactionsPaul Popelier, Fabio Falcioni and Benjamin Symons19. Quantum
Monte Carlo method for metal-film catalysis: water addition to carbon
monoxide adsorbed on Pt/Al(111), efficient hydrogen productionPhilip
HOGGAN, Asli Öztürk Kiraz and Ali Bagci