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...

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

The Journal of chemical physics, 2016-02, Vol.144 (5), p.054102-054102

2016

Volltextzugriff (PDF)

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115

2020

Volltextzugriff (PDF)

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4897-4906

2017

Volltextzugriff (PDF)

Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method

International journal of quantum chemistry, 2018-08, Vol.118 (16), p.n/a

2018

Volltextzugriff (PDF)

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204112-204112

2016

Volltextzugriff (PDF)

Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields

Physical chemistry chemical physics : PCCP, 2012-07, Vol.14 (26), p.9492-9499

2012

Volltextzugriff (PDF)

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3599-3617

2021

Volltextzugriff (PDF)

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

The Journal of chemical physics, 2012-09, Vol.137 (11), p.114102-114102

2012

Volltextzugriff (PDF)

Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094104-094104

2014

Volltextzugriff (PDF)

Ring Planarity Problem of 2‑Oxazoline Revisited Using Microwave Spectroscopy and Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (20), p.4875-4884

2015

Volltextzugriff (PDF)

Variational and robust density fitting of four-center two-electron integrals in local metrics

The Journal of chemical physics, 2008-09, Vol.129 (10), p.104101-104101-12

2008

Volltextzugriff (PDF)

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

The Journal of chemical physics, 2007-04, Vol.126 (15), p.154108-154108

2007

Volltextzugriff (PDF)

Linear-scaling implementation of molecular electronic self-consistent field theory

The Journal of chemical physics, 2007-03, Vol.126 (11), p.114110-114110

2007

Volltextzugriff (PDF)

Multi-electron integrals

Wiley interdisciplinary reviews. Computational molecular science, 2012-03, Vol.2 (2), p.290-303

2012

Volltextzugriff (PDF)

Attractive electron-electron interactions within robust local fitting approximations

Journal of computational chemistry, 2013-06, Vol.34 (17), p.1486-1496

2013

Volltextzugriff (PDF)

Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3514-3522

2016

Volltextzugriff (PDF)

The Dalton quantum chemistry program system

Wiley interdisciplinary reviews. Computational molecular science, 2014-05, Vol.4 (3), p.269-284

2014

Volltextzugriff (PDF)

Molecular gradient for second-order Moeller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

The Journal of chemical physics, 2012-01, Vol.137 (11)

2012

Volltextzugriff (PDF)

Deep learning metal complex properties with natural quantum graphs

Digital discovery, 2023-06, Vol.2 (3), p.618-633

2023

Volltextzugriff (PDF)

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

The Journal of chemical physics, 2016-02, Vol.144 (5)

2016

Volltextzugriff (PDF)

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Journal of chemical theory and computation, 2021

2021

Volltextzugriff (PDF)

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31566-31581

2015

Volltextzugriff (PDF)

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Physical chemistry chemical physics : PCCP, 2012-12, Vol.14 (45), p.1576-15714

2012

Volltextzugriff (PDF)

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

The Journal of chemical physics, 2016-05, Vol.144 (20)

2016

Volltextzugriff (PDF)

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elementsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03410h

2015-11

Volltextzugriff (PDF)

1 – 25 von 39

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

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

Publikationsform

Artikel
(39)

Sprache

Englisch
(34)
Norwegisch
(2)

Erscheinungsjahr

n.n

Thema

Chemistry
(26)
Physical Sciences
(24)
Science & Technology
(24)
Physics
(22)
Chemistry, Physical
(20)
Physics, Atomic, Molecular & Chemical
(20)
Mathematical Analysis
(9)
Algorithms
(4)
Approximation
(4)
Chemistry, Multidisciplinary
(4)
Chemistry: 440
(4)
Computer Simulation
(4)
Exact Sciences And Technology
(4)
Fragmentation
(4)
General And Physical Chemistry
(4)
Kjemi: 440
(4)
Matematikk Og Naturvitenskap: 400
(4)
Mathematics And Natural Science: 400
(4)
Quantum Chemistry
(4)
Vdp
(4)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability

Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution

Ring Planarity Problem of 2‑Oxazoline Revisited Using Microwave Spectroscopy and Quantum Chemical Calculations

Variational and robust density fitting of four-center two-electron integrals in local metrics

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

Linear-scaling implementation of molecular electronic self-consistent field theory

Multi-electron integrals

Attractive electron-electron interactions within robust local fitting approximations

Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method

The Dalton quantum chemistry program system

Molecular gradient for second-order Moeller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme

Deep learning metal complex properties with natural quantum graphs

Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elementsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp03410h

Suchergebnisse filtern