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...

Continuous surface charge polarizable continuum models of solvation. I. General formalism

The Journal of chemical physics, 2010-03, Vol.132 (11), p.114110-114110

2010

Volltextzugriff (PDF)

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

The Journal of chemical physics, 2017-05, Vol.146 (20), p.204106-204106

2017

Volltextzugriff (PDF)

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

The Journal of chemical physics, 2006-08, Vol.125 (5), p.054103-054103-9

2006

Volltextzugriff (PDF)

Can short-range hybrids describe long-range-dependent properties?

The Journal of chemical physics, 2009-07, Vol.131 (4), p.044108-044108-9

2009

Volltextzugriff (PDF)

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

The Journal of chemical physics, 2007-08, Vol.127 (7), p.074504-074504

2007

Volltextzugriff (PDF)

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164101-164101

2020

Volltextzugriff (PDF)

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

The Journal of chemical physics, 2002-07, Vol.117 (1), p.43-54

2002

Volltextzugriff (PDF)

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2193-2196

2012

Volltextzugriff (PDF)

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

The Journal of chemical physics, 2006-03, Vol.124 (9), p.94107-94107

2006

Volltextzugriff (PDF)

Charge transfer excitations in TDDFT: A ghost‐hunter index

Journal of computational chemistry, 2017-09, Vol.38 (25), p.2151-2156

2017

Volltextzugriff (PDF)

How far do electrons delocalize?

The Journal of chemical physics, 2014-10, Vol.141 (14), p.144104-144104

2014

Volltextzugriff (PDF)

Practical auxiliary basis implementation of Rung 3.5 functionals

The Journal of chemical physics, 2014-07, Vol.141 (3), p.034103-034103

2014

Volltextzugriff (PDF)

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (47), p.11276-11284

2009

Volltextzugriff (PDF)

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory

The Journal of chemical physics, 2006-03, Vol.124 (12), p.124520-124520

2006

Volltextzugriff (PDF)

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

The Journal of chemical physics, 2007-04, Vol.126 (14), p.144105-144105

2007

Volltextzugriff (PDF)

A variational formulation of the polarizable continuum model

The Journal of chemical physics, 2010-07, Vol.133 (1), p.014106-014106-11

2010

Volltextzugriff (PDF)

Practical computation of electronic excitation in solution: vertical excitation model

Chemical science (Cambridge), 2011-01, Vol.2 (11), p.2143

2011

Volltextzugriff (PDF)

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Journal of the American Chemical Society, 2006-01, Vol.128 (2), p.607-619

2006

Volltextzugriff (PDF)

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3304-3313

2011

Volltextzugriff (PDF)

Noncollinear density functional theory having proper invariance and local torque properties

Physical review. B, Condensed matter and materials physics, 2013-01, Vol.87 (3), Article 035117

2013

Volltextzugriff (PDF)

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4270-4278

2012

Volltextzugriff (PDF)

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Molecular physics, 2019-06, Vol.117 (9-12), p.1226-1241

2019

Volltextzugriff (PDF)

Investigating the optical properties of BOIMPY dyes using ab initio tools

Physical chemistry chemical physics : PCCP, 2017-04, Vol.19 (16), p.10554-10561

2017

Volltextzugriff (PDF)

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4907-4913

2017

Volltextzugriff (PDF)

Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

The journal of physical chemistry. B, 2010-04, Vol.114 (16), p.5547-5555

2010

Volltextzugriff (PDF)

1 – 25 von 115

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(111)
Mit Volltextzugriff
(114)

Publikationsform

Artikel
(114)
Buchkapitel
(1)

Sprache

Englisch
(110)

Erscheinungsjahr

n.n

Thema

Science & Technology
(96)
Physical Sciences
(92)
Chemistry
(88)
Chemistry, Physical
(75)
Physics
(73)
Physics, Atomic, Molecular & Chemical
(69)
Density Functional Theory
(18)
Chemical Sciences
(17)
Or Physical Chemistry
(12)
Theoretical And
(12)
Chemistry, Multidisciplinary
(11)
Technology
(10)
Materials Science
(9)
Materials Science, Multidisciplinary
(9)
Quantum Mechanics
(9)
Solvation
(9)
Time Dependence
(8)
Charge Transfer
(6)
Mathematical Models
(6)
Models, Molecular
(6)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Continuous surface charge polarizable continuum models of solvation. I. General formalism

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

Can short-range hybrids describe long-range-dependent properties?

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

Charge transfer excitations in TDDFT: A ghost‐hunter index

How far do electrons delocalize?

Practical auxiliary basis implementation of Rung 3.5 functionals

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

A variational formulation of the polarizable continuum model

Practical computation of electronic excitation in solution: vertical excitation model

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Noncollinear density functional theory having proper invariance and local torque properties

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Investigating the optical properties of BOIMPY dyes using ab initio tools

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Studies of the Ground and Excited-State Surfaces of the Retinal Chromophore using CAM-B3LYP

Suchergebnisse filtern