UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 180

Sortiert nach

Optimized Slater-type basis sets for the elements 1-118

Journal of computational chemistry, 2003-07, Vol.24 (9), p.1142-1156

2003

Volltextzugriff (PDF)

Relativistic regular two-component Hamiltonians

International journal of quantum chemistry, 1996-02, Vol.57 (3), p.281-293

1996

Volltextzugriff (PDF)

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14523-14530

2014

Volltextzugriff (PDF)

Relativistic regular two-component Hamiltonians

The Journal of chemical physics, 1993-09, Vol.99 (6), p.4597-4610

1993

Volltextzugriff (PDF)

Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

The Journal of chemical physics, 1999-04, Vol.110 (16), p.7689-7698

1999

Volltextzugriff (PDF)

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

Chemical physics letters, 2005-11, Vol.416 (1-3), p.56-63

2005

Volltextzugriff (PDF)

The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

The Journal of chemical physics, 1996-10, Vol.105 (15), p.6505-6516

1996

Volltextzugriff (PDF)

Relativistic total energy using regular approximations

The Journal of chemical physics, 1994-12, Vol.101 (11), p.9783-9792

1994

Volltextzugriff (PDF)

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-06, Vol.104 (23), p.5600-5611

2000

Volltextzugriff (PDF)

Relativistic regular approximations revisited: An infinite-order relativistic approximation

The Journal of chemical physics, 1999-07, Vol.111 (4), p.1366-1372

1999

Volltextzugriff (PDF)

Density Functional Calculations of g-Tensors of Low-Spin Iron(I) and Iron(III) Porphyrins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (10), p.2070-2077

2000

Volltextzugriff (PDF)

Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism

Journal of the American Chemical Society, 2001-06, Vol.123 (24), p.5839-5840

2001

Volltextzugriff (PDF)

Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation

Physical review. B, Condensed matter, 1997-11, Vol.56 (20), p.13556-13562

1997

Volltextzugriff (PDF)

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

The Journal of chemical physics, 2016-11, Vol.145 (18), p.184102-184102

2016

Volltextzugriff (PDF)

Geometry optimizations in the zero order regular approximation for relativistic effects

The Journal of chemical physics, 1999-05, Vol.110 (18), p.8943-8953

1999

Volltextzugriff (PDF)

The ZORA formalism applied to the Dirac-Fock equation

Chemical physics letters, 1995-12, Vol.246 (6), p.632-640

1995

Volltextzugriff (PDF)

The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

The Journal of chemical physics, 2005-05, Vol.122 (20), p.204103-204103

2005

Volltextzugriff (PDF)

Exact solutions of regular approximate relativistic wave equations for hydrogen-like atoms

The Journal of chemical physics, 1994-07, Vol.101 (2), p.1272-1281

1994

Volltextzugriff (PDF)

Even-tempered slater-type orbitals revisited: From hydrogen to krypton

Journal of computational chemistry, 2004-06, Vol.25 (8), p.1030-1036

2004

Volltextzugriff (PDF)

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit couplingElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp55438d

2014-06

Volltextzugriff (PDF)

Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

The Journal of chemical physics, 2000-05, Vol.112 (19), p.8279-8292

2000

Volltextzugriff (PDF)

Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only

The Journal of chemical physics, 1996-08, Vol.105 (6), p.2373-2377

1996

Volltextzugriff (PDF)

Relativistic regular two‐component Hamiltonians

International journal of quantum chemistry, 1996-02, Vol.57 (3), p.281-293

1996

Volltextzugriff (PDF)

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

The Journal of chemical physics, 2001-03, Vol.114 (10), p.4421-4433

2001

Volltextzugriff (PDF)

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

The Journal of chemical physics, 2003-05, Vol.118 (19), p.8584-8593

2003

Volltextzugriff (PDF)

1 – 25 von 180

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(168)
Mit Volltextzugriff
(166)

Publikationsform

Sprache

Englisch
(180)
Japanisch
(47)

Erscheinungsjahr

n.n

Thema

Science & Technology
(141)
Life Sciences & Biomedicine
(96)
Humans
(78)
Female
(48)
Male
(44)
Biological And Medical Sciences
(43)
Physical Sciences
(40)
Chemistry
(38)
Medical Sciences
(36)
Adult
(35)
Middle Aged
(34)
Aged
(31)
Physics
(31)
Endocrinology & Metabolism
(27)
Public, Environmental & Occupational Health
(27)
Chemistry, Physical
(26)
Physics, Atomic, Molecular & Chemical
(25)
Socioeconomic Factors
(21)
Adolescent
(19)
Animals
(14)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

Optimized Slater-type basis sets for the elements 1-118

Relativistic regular two-component Hamiltonians

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling

Relativistic regular two-component Hamiltonians

Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

Relativistic total energy using regular approximations

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation

Relativistic regular approximations revisited: An infinite-order relativistic approximation

Density Functional Calculations of g-Tensors of Low-Spin Iron(I) and Iron(III) Porphyrins

Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism

Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

Geometry optimizations in the zero order regular approximation for relativistic effects

The ZORA formalism applied to the Dirac-Fock equation

The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry

Exact solutions of regular approximate relativistic wave equations for hydrogen-like atoms

Even-tempered slater-type orbitals revisited: From hydrogen to krypton

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit couplingElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp55438d

Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only

Relativistic regular two‐component Hamiltonians

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory

Suchergebnisse filtern