UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 385

Sortiert nach

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3323-3334

2011

Link zum Volltext

Verfügbarkeit prüfen

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

Journal of chemical theory and computation, 2006-05, Vol.2 (3), p.835-839

2006

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

Journal of chemical theory and computation, 2010-02, Vol.6 (2), p.370-383

2010

Link zum Volltext

Verfügbarkeit prüfen

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3540-3547

2011

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

A variational formulation of the polarizable continuum model

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

2010

Link zum Volltext

Verfügbarkeit prüfen

Stability of the complex generalized Hartree-Fock equations

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154109-154109

2015

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Journal of chemical theory and computation, 2009-10, Vol.5 (10), p.2687-2693

2009

Link zum Volltext

Verfügbarkeit prüfen

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.456-466

2011

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4925-4933

2016

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

Practical auxiliary basis implementation of Rung 3.5 functionals

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

2014

Link zum Volltext

Verfügbarkeit prüfen

A restricted-open-shell complete-basis-set model chemistry

The Journal of chemical physics, 2006-09, Vol.125 (9), p.094106-094106-16

2006

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

The Journal of chemical physics, 2024-04, Vol.160 (14)

2024

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 385

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(356)
Mit Volltextzugriff
(365)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(269)
Physical Sciences
(199)
Chemistry
(189)
Physics
(174)
Chemistry, Physical
(168)
Physics, Atomic, Molecular & Chemical
(156)
Physical And Theoretical Chemistry
(62)
Life Sciences & Biomedicine
(58)
General Physics And Astronomy
(40)
Humans
(39)
Male
(31)
Atomic And Molecular Physics
(29)
Exact Sciences And Technology
(27)
Female
(24)
Technology
(21)
Chemistry, Multidisciplinary
(19)
Animals
(18)
Electronic Structure Of Atoms, Molecules And Their Ions: Theory
(18)
Adult
(17)
Science & Technology - Other Topics
(15)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

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

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

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

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

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method

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

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States

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

A variational formulation of the polarizable continuum model

Stability of the complex generalized Hartree-Fock equations

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

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

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

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

Noncollinear density functional theory having proper invariance and local torque properties

On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path

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

Investigating the optical properties of BOIMPY dyes using ab initio tools

Practical auxiliary basis implementation of Rung 3.5 functionals

A restricted-open-shell complete-basis-set model chemistry

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

Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

Suchergebnisse filtern