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...

Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114711-114711

2009

Volltextzugriff (PDF)

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications

The journal of physical chemistry. B, 1997-12, Vol.101 (49), p.10506-10517

1997

Volltextzugriff (PDF)

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

The Journal of chemical physics, 1997-08, Vol.107 (8), p.3032-3041

1997

Volltextzugriff (PDF)

Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

Numerische Mathematik, 2020-02, Vol.144 (2), p.271-321

2020

Volltextzugriff (PDF)

Second-order shape derivatives along normal trajectories, governed by Hamilton-Jacobi equations

Structural and multidisciplinary optimization, 2016-11, Vol.54 (5), p.1245-1266

2016

Volltextzugriff (PDF)

Self-consistent field algorithms for Kohn–Sham models with fractional occupation numbers

The Journal of chemical physics, 2001-06, Vol.114 (24), p.10616-10622

Cancès, Eric

2001

Volltextzugriff (PDF)

Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential

Journal of physics. Conference series, 2015, Vol.574 (1), p.12041-5

2015

Volltextzugriff (PDF)

Nonlinear instability of density-independent orbital-free kinetic-energy functionals

The Journal of chemical physics, 2005-06, Vol.122 (21), p.214106-214106

2005

Volltextzugriff (PDF)

Analytical derivatives for geometry optimization in solvation continuum models. I. Theory

The Journal of chemical physics, 1998-07, Vol.109 (1), p.249-259

1998

Volltextzugriff (PDF)

Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

The Journal of chemical physics, 1998-07, Vol.109 (1), p.260-266

1998

Volltextzugriff (PDF)

Maximal probability domains in linear molecules

Journal of computational chemistry, 2005-04, Vol.26 (5), p.455-460

2005

Volltextzugriff (PDF)

Greedy algorithms for high-dimensional non-symmetric linear problems

ESAIM. Proceedings, 2013-12, Vol.41, p.95-131

2013

Volltextzugriff (PDF)

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

Journal of molecular structure. Theochem, 1999-05, Vol.464 (1-3), p.211-226

1999

Volltextzugriff (PDF)

Multilevel domain decomposition for electronic structure calculations

Journal of computational physics, 2007-03, Vol.222 (1), p.86-109

2007

Volltextzugriff (PDF)

ANALYSIS OF A QUADRATIC PROGRAMMING DECOMPOSITION ALGORITHM

SIAM journal on numerical analysis, 2010-01, Vol.47 (6), p.4517-4539

2010

Volltextzugriff (PDF)

Computing electronic structures: A new multiconfiguration approach for excited states

Journal of computational physics, 2006-02, Vol.212 (1), p.73-98

2006

Volltextzugriff (PDF)

A black-box self-consistent field convergence algorithm: One step closer

The Journal of chemical physics, 2002-05, Vol.116 (19), p.8255-8261

2002

Volltextzugriff (PDF)

Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112 , 5558 (2000)]

The Journal of chemical physics, 2001-03, Vol.114 (10), p.4744-4745

2001

Volltextzugriff (PDF)

Computing electronic structures : a new multiconfiguration approach for excited states

Journal of computational physics, 2006, Vol.212, p.73-98

2006

Volltextzugriff (PDF)

Some improvements of the activation-relaxation technique methodfor finding transition pathways on potential energy surfaces

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114711-114711-6

2009

Volltextzugriff (PDF)

Some improvements of the ART method for finding transition pathways on potential energy surfaces

The Journal of chemical physics, 2009, Vol.130

2009

Volltextzugriff (PDF)

Numerical optimization of laser fields to control molecular orientation

Physical review. A, Atomic, molecular, and optical physics, 2002-12, Vol.66 (6), Article 063401

2002

Volltextzugriff (PDF)

Optimal laser control of orientation: The kicked molecule

Physical review. A, Atomic, molecular, and optical physics, 2002-06, Vol.65 (6), Article 063408

2002

Volltextzugriff (PDF)

How electrons guard the space: shape optimization with probability distribution criteria

Theoretical chemistry accounts, 2004-03, Vol.111 (2-6), p.373-380

2004

Volltextzugriff (PDF)

Numerical study of acoustic multiperforated plates

ESAIM. Proceedings, 2012-09, Vol.37, p.166-177

2012

Volltextzugriff (PDF)

1 – 25 von 247

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(192)
Mit Volltextzugriff
(194)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(130)
Life Sciences & Biomedicine
(57)
Humans
(51)
Physical Sciences
(46)
Mathematics
(44)
Physics
(37)
Female
(35)
Male
(33)
Technology
(33)
Computer Science
(30)
Middle Aged
(23)
Telecommunications
(23)
Adult
(22)
Computer Science, Theory & Methods
(22)
Computer Science, Artificial Intelligence
(21)
Biological And Medical Sciences
(20)
Mathematics, Applied
(20)
Numerical Analysis
(20)
Chemistry
(19)
Chemistry, Physical
(18)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Variational projector augmented-wave method: theoretical analysis and preliminary numerical results

Second-order shape derivatives along normal trajectories, governed by Hamilton-Jacobi equations

Self-consistent field algorithms for Kohn–Sham models with fractional occupation numbers

Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential

Nonlinear instability of density-independent orbital-free kinetic-energy functionals

Analytical derivatives for geometry optimization in solvation continuum models. I. Theory

Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

Maximal probability domains in linear molecules

Greedy algorithms for high-dimensional non-symmetric linear problems

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

Multilevel domain decomposition for electronic structure calculations

ANALYSIS OF A QUADRATIC PROGRAMMING DECOMPOSITION ALGORITHM

Computing electronic structures: A new multiconfiguration approach for excited states

A black-box self-consistent field convergence algorithm: One step closer

Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112 , 5558 (2000)]

Computing electronic structures : a new multiconfiguration approach for excited states

Some improvements of the activation-relaxation technique methodfor finding transition pathways on potential energy surfaces

Some improvements of the ART method for finding transition pathways on potential energy surfaces

Numerical optimization of laser fields to control molecular orientation

Optimal laser control of orientation: The kicked molecule

How electrons guard the space: shape optimization with probability distribution criteria

Numerical study of acoustic multiperforated plates

Suchergebnisse filtern