UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

Software update: The ORCA program system—Version 5.0

Wiley interdisciplinary reviews. Computational molecular science, 2022-09, Vol.12 (5), p.e1606-n/a

Neese, Frank

2022

Volltextzugriff (PDF)

Software update: the ORCA program system, version 4.0

Wiley interdisciplinary reviews. Computational molecular science, 2018-01, Vol.8 (1), p.e1327-n/a

Neese, Frank

2018

Volltextzugriff (PDF)

The ORCA program system

Wiley interdisciplinary reviews. Computational molecular science, 2012-01, Vol.2 (1), p.73-78

Neese, Frank

2012

Volltextzugriff (PDF)

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

The Journal of chemical physics, 2007-10, Vol.127 (16), p.164112-164112

Neese, Frank

2007

Volltextzugriff (PDF)

Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

Journal of the American Chemical Society, 2006-08, Vol.128 (31), p.10213-10222

Neese, Frank

2006

Volltextzugriff (PDF)

An efficient and near linear scaling pair natural orbital based local coupled cluster method

The Journal of chemical physics, 2013-01, Vol.138 (3), p.034106-034106

2013

Volltextzugriff (PDF)

The ORCA quantum chemistry program package

The Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108

2020

Volltextzugriff (PDF)

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

Journal of biological inorganic chemistry, 2006-09, Vol.11 (6), p.702-711

Neese, Frank

2006

Volltextzugriff (PDF)

An overlap fitted chain of spheres exchange method

The Journal of chemical physics, 2011-10, Vol.135 (14), p.144105-144105-11

2011

Volltextzugriff (PDF)

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

Journal of computational chemistry, 2003-11, Vol.24 (14), p.1740-1747

Neese, Frank

2003

Volltextzugriff (PDF)

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Journal of computational chemistry, 2020-04, Vol.41 (9), p.922-939

2020

Volltextzugriff (PDF)

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Chemical Society reviews, 2014-07, Vol.43 (14), p.532-541

2014

Volltextzugriff (PDF)

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

The Journal of chemical physics, 2018-07, Vol.149 (3), p.034104-034104

2018

Volltextzugriff (PDF)

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

The Journal of chemical physics, 2019-04, Vol.150 (16), p.164102-164102

2019

Volltextzugriff (PDF)

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

The Journal of chemical physics, 2016-01, Vol.144 (2), p.024109-024109

2016

Volltextzugriff (PDF)

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Coordination chemistry reviews, 2017-08, Vol.344, p.2-25

2017

Volltextzugriff (PDF)

Comparison of two efficient approximate Hartee–Fock approaches

Chemical physics letters, 2009-10, Vol.481 (4), p.240-243

2009

Volltextzugriff (PDF)

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

Inorganic chemistry, 2017-02, Vol.56 (3), p.1470-1477

2017

Volltextzugriff (PDF)

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Chemical physics, 2009-02, Vol.356 (1-3), p.98-109

2009

Volltextzugriff (PDF)

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes

Inorganic chemistry, 2017-08, Vol.56 (15), p.8802-8816

2017

Volltextzugriff (PDF)

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

Journal of the American Chemical Society, 2020-02, Vol.142 (7), p.3613-3625

2020

Volltextzugriff (PDF)

A spectroscopy oriented configuration interaction procedure

The Journal of chemical physics, 2003-11, Vol.119 (18), p.9428-9443

Neese, Frank

2003

Volltextzugriff (PDF)

All‐electron scalar relativistic basis sets for the elements Rb–Xe

Journal of computational chemistry, 2020-07, Vol.41 (20), p.1842-1849

2020

Volltextzugriff (PDF)

A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors

The Journal of chemical physics, 2013-03, Vol.138 (10), p.104113-104113

2013

Volltextzugriff (PDF)

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

The Journal of chemical physics, 2018-01, Vol.148 (1), p.011101-011101

2018

Volltextzugriff (PDF)

1 – 25 von 845

Suche als RSS-Feed

Aktive Filter

Zeitschrift / SerieJournal Of Chemical Theory And Computation

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(800)
Mit Volltextzugriff
(815)

Publikationsform

Sprache

Englisch
(816)
Japanisch
(210)
Deutsch
(22)
Norwegisch
(2)

Erscheinungsjahr

n.n

Thema

Science & Technology
(504)
Chemistry
(493)
Physical Sciences
(466)
Physics
(176)
Chemistry, Physical
(164)
Chemistry, Multidisciplinary
(159)
Physics, Atomic, Molecular & Chemical
(154)
Chemistry, Inorganic & Nuclear
(123)
Models, Molecular
(110)
Quantum Theory
(84)
Ligands
(68)
Mathematical Analysis
(64)
Electrons
(59)
Density Functional Theory
(53)
Electronic Structure
(50)
Molecular Structure
(48)
Catalysis
(44)
Electron Spin Resonance Spectroscopy
(44)
Oxidation-Reduction
(44)
Crystallography, X-Ray
(39)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(3)
... seit 90 Tagen
(5)

Menü

Weitere Dienste

Einstellungen

Software update: The ORCA program system—Version 5.0

Software update: the ORCA program system, version 4.0

The ORCA program system

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

An efficient and near linear scaling pair natural orbital based local coupled cluster method

The ORCA quantum chemistry program package

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

An overlap fitted chain of spheres exchange method

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Comparison of two efficient approximate Hartee–Fock approaches

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

A spectroscopy oriented configuration interaction procedure

All‐electron scalar relativistic basis sets for the elements Rb–Xe

A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

Aktive Filter

Suchergebnisse filtern