UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 39

Sortiert nach

Electronic transition dipole moments from orthogonality constrained Hartree-Fock wavefunctions

Journal of physics. B, Atomic, molecular, and optical physics, 2017-06, Vol.50 (12), p.125101

2017

Link zum Volltext

Verfügbarkeit prüfen

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

Theoretical chemistry accounts, 2016, Vol.135 (1), Article 3

2016

Link zum Volltext

Verfügbarkeit prüfen

Hylleraas’ variational method with orthogonality restrictions

Journal of molecular modeling, 2019-11, Vol.25 (11), p.1-8, Article 323

2019

Link zum Volltext

Verfügbarkeit prüfen

On the orthogonality of states with approximate wavefunctions

Journal of molecular modeling, 2019-06, Vol.25 (6), p.148-8, Article 148

2019

Link zum Volltext

Verfügbarkeit prüfen

Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (33), p.21515-21527

2018

Link zum Volltext

Verfügbarkeit prüfen

On orthogonality constrained multiple core-hole states and optimized effective potential method

Journal of computational chemistry, 2012-10, Vol.33 (26), p.2058-2066

2012

Link zum Volltext

Verfügbarkeit prüfen

Doubly, triply, and multiply excited states from a constrained optimized effective potential method

The Journal of chemical physics, 2010-05, Vol.132 (20), p.204106-204106-6

2010

Link zum Volltext

Verfügbarkeit prüfen

Probing halogen-halogen interactions in solution

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (48), p.32443-32450

2017

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of photo-double ionization of CO2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function

Journal of physics. B, Atomic, molecular, and optical physics, 2015-08, Vol.48 (18)

2015

Link zum Volltext

Verfügbarkeit prüfen

(e,2e) simple ionization of CO2 by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals

Journal of physics. B, Atomic, molecular, and optical physics, 2014-11, Vol.47 (22)

2014

Link zum Volltext

Verfügbarkeit prüfen

The three-center parameterized continuum wave function and Dyson orbitals for the determination of the triply differential cross section of the simple ionization of CO2 by electron impact

Journal of physics. Conference series, 2015, Vol.635 (7)

2015

Link zum Volltext

Verfügbarkeit prüfen

Sturmian approach to study photoionization of molecules

Journal of physics. Conference series, 2015-09, Vol.635 (11), p.112073

2015

Link zum Volltext

Verfügbarkeit prüfen

An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers. Comparison to experimental data

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2007-08, Vol.67 (5), p.1421-1429

2007

Link zum Volltext

Verfügbarkeit prüfen

Complexation of Ca2+ cation by the lateral chain of Paclitaxel (N-Benzoyl-ß-phenylisoserine): A theoretical study

Computational and theoretical chemistry, 2018-12, Vol.1146, p.1-9

2018

Link zum Volltext

Verfügbarkeit prüfen

An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2007-08, Vol.67 (5), p.1421-1429

2007

Link zum Volltext

Verfügbarkeit prüfen

Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions

Journal of the American Chemical Society, 1993-09, Vol.115 (19), p.8780-8787

1993

Link zum Volltext

Verfügbarkeit prüfen

Halochromic luminescent quinoxalinones as a basis for pH-sensing in organic and aqueous solutions

Dyes and pigments, 2021-02, Vol.186, p.108958, Article 108958

2021

Link zum Volltext

Verfügbarkeit prüfen

Probing halogen-halogen interactions in solutionElectronic supplementary information (ESI) available: Synthesis and characterization of bisureas. Additional SANS, FTIR, DSC, CD and molecular simulation data. See DOI: 10.1039/c7cp06996k

2017-12

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of $(\gamma ,2e)$ photo-double ionization of CO 2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function

Journal of physics. B, Atomic, molecular, and optical physics, 2015-09, Vol.48 (18), p.185203

2015

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of ([gamma], 2e) photo-double ionization of CO sub(2) in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function

Journal of physics. B, Atomic, molecular, and optical physics, 2015-09, Vol.48 (18), p.1-7

2015

Link zum Volltext

Verfügbarkeit prüfen

The three-center parameterized continuum wave function and Dyson orbitals for the determination of the triply differential cross section of the simple ionization of CO 2 by electron impact

Journal of physics. Conference series, 2015-09, Vol.635 (7), p.72018

2015

Link zum Volltext

Verfügbarkeit prüfen

(e,2e) simple ionization of CO sub(2) by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals

Journal of physics. B, Atomic, molecular, and optical physics, 2014-11, Vol.47 (22), p.1-7

2014

Link zum Volltext

Verfügbarkeit prüfen

(e,2e) simple ionization of CO 2 by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals

Journal of physics. B, Atomic, molecular, and optical physics, 2014-11, Vol.47 (22), p.225201

2014

Link zum Volltext

Verfügbarkeit prüfen

Carbon-13 Chemical Shielding Parameters in Liquid Hexafluorobenzene Determined by NMR Relaxation Measurements

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-09, Vol.102 (36), p.7199-7205

1998

Link zum Volltext

Verfügbarkeit prüfen

Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition

Journal of computational chemistry, 1994-05, Vol.15 (5), p.479-487

1994

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 39

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(29)
Mit Volltextzugriff
(39)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(25)
Physical Sciences
(24)
Chemistry
(21)
Chemistry, Physical
(10)
Physics
(10)
Chemistry, Multidisciplinary
(8)
Organic Chemistry
(7)
Physics, Atomic, Molecular & Chemical
(7)
Exact Sciences And Technology
(6)
Technology
(6)
Chemical Sciences
(5)
Optics
(5)
Reactivity And Mechanisms
(5)
Solvent Effect
(4)
Wave Functions
(4)
Ab Initio
(3)
Carbon Dioxide
(3)
Chemistry And Materials Science
(3)
Complexation Energy
(3)
Engineering
(3)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

Electronic transition dipole moments from orthogonality constrained Hartree-Fock wavefunctions

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

Hylleraas’ variational method with orthogonality restrictions

On the orthogonality of states with approximate wavefunctions

Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications

On orthogonality constrained multiple core-hole states and optimized effective potential method

Doubly, triply, and multiply excited states from a constrained optimized effective potential method

Probing halogen-halogen interactions in solution

Theoretical study of photo-double ionization of CO2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function

(e,2e) simple ionization of CO2 by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals

The three-center parameterized continuum wave function and Dyson orbitals for the determination of the triply differential cross section of the simple ionization of CO2 by electron impact

Sturmian approach to study photoionization of molecules

An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers. Comparison to experimental data

Complexation of Ca2+ cation by the lateral chain of Paclitaxel (N-Benzoyl-ß-phenylisoserine): A theoretical study

An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers

Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions

Halochromic luminescent quinoxalinones as a basis for pH-sensing in organic and aqueous solutions

Probing halogen-halogen interactions in solutionElectronic supplementary information (ESI) available: Synthesis and characterization of bisureas. Additional SANS, FTIR, DSC, CD and molecular simulation data. See DOI: 10.1039/c7cp06996k

Theoretical study of $(\gamma ,2e)$ photo-double ionization of CO 2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function

Theoretical study of ([gamma], 2e) photo-double ionization of CO sub(2) in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function

The three-center parameterized continuum wave function and Dyson orbitals for the determination of the triply differential cross section of the simple ionization of CO 2 by electron impact

(e,2e) simple ionization of CO sub(2) by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals

(e,2e) simple ionization of CO 2 by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals

Carbon-13 Chemical Shielding Parameters in Liquid Hexafluorobenzene Determined by NMR Relaxation Measurements

Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition

Suchergebnisse filtern