UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 217

Sortiert nach

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

Computer physics communications, 2017-12, Vol.221, p.174-202

2017

Link zum Volltext

Verfügbarkeit prüfen

Long-range correction for tight-binding TD-DFT

The Journal of chemical physics, 2015-10, Vol.143 (13), p.134120-134120

2015

Link zum Volltext

Verfügbarkeit prüfen

On the quantum and classical control of laser-driven isomerization in the Wigner representation

The Journal of chemical physics, 2021-05, Vol.154 (17), p.174103-174103

2021

Link zum Volltext

Verfügbarkeit prüfen

A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone

The Journal of chemical physics, 2024-03, Vol.160 (12)

2024

Link zum Volltext

Verfügbarkeit prüfen

HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules

The Journal of chemical physics, 2023-10, Vol.159 (13)

2023

Link zum Volltext

Verfügbarkeit prüfen

Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems

The Journal of chemical physics, 2023-01, Vol.158 (4), p.044121-044121

2023

Link zum Volltext

Verfügbarkeit prüfen

Quantum–classical dynamics of vibration-induced autoionization in molecules

The Journal of chemical physics, 2023-01, Vol.158 (3), p.034107-034107

2023

Link zum Volltext

Verfügbarkeit prüfen

Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State

Journal of the American Chemical Society, 2021-06, Vol.143 (21), p.8034-8045

2021

Link zum Volltext

Verfügbarkeit prüfen

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

The Journal of chemical physics, 2020-02, Vol.152 (5), p.054107-054107

2020

Link zum Volltext

Verfügbarkeit prüfen

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (40), p.25995-26007

2018

Link zum Volltext

Verfügbarkeit prüfen

Size Dependence of Non-Radiative Decay Rates in J‑Aggregates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (49), p.10143-10151

2020

Link zum Volltext

Verfügbarkeit prüfen

Photochemical Chiral Symmetry Breaking in Alanine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-11, Vol.120 (45), p.8976-8982

2016

Link zum Volltext

Verfügbarkeit prüfen

Probing ultrafast dynamics during and after passing through conical intersections

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (26), p.1392-1395

2019

Link zum Volltext

Verfügbarkeit prüfen

Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-12, Vol.123 (50), p.10643-10662

2019

Link zum Volltext

Verfügbarkeit prüfen

Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (37), p.8437-8445

2014

Link zum Volltext

Verfügbarkeit prüfen

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

The Journal of chemical physics, 2016-06, Vol.144 (23), p.234108-234108

2016

Link zum Volltext

Verfügbarkeit prüfen

Excited states from quantum Monte Carlo in the basis of Slater determinants

The Journal of chemical physics, 2014-11, Vol.141 (19), p.194104-194104

2014

Link zum Volltext

Verfügbarkeit prüfen

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

The journal of physical chemistry letters, 2019-12, Vol.10 (24), p.7884-7889

2019

Link zum Volltext

Verfügbarkeit prüfen

metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3450-3460

2019

Link zum Volltext

Verfügbarkeit prüfen

Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding

The Journal of chemical physics, 2018-10, Vol.149 (13), p.134111-134111

2018

Link zum Volltext

Verfügbarkeit prüfen

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations

The Journal of chemical physics, 2013-10, Vol.139 (13), p.134104-134104

2013

Link zum Volltext

Verfügbarkeit prüfen

Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide-water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2021-12, Vol.24 (1), p.73-85

2021

Link zum Volltext

Verfügbarkeit prüfen

Dynamics of Isolated 1,8-Naphthalimide and N‑Methyl-1,8-naphthalimide: An Experimental and Computational Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-04, Vol.120 (13), p.2089-2095

2016

Link zum Volltext

Verfügbarkeit prüfen

Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations

Faraday discussions, 2021-05, Vol.228, p.226-241

2021

Link zum Volltext

Verfügbarkeit prüfen

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12700-12705

2009

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 217

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(204)
Mit Volltextzugriff
(216)

Publikationsform

Artikel
(211)
Buchkapitel
(6)

Sprache

Englisch
(206)
Japanisch
(43)
Deutsch
(8)

Erscheinungsjahr

n.n

Thema

Science & Technology
(143)
Physical Sciences
(142)
Chemistry
(130)
Physics
(108)
Chemistry, Physical
(98)
Physics, Atomic, Molecular & Chemical
(90)
Chemistry, Multidisciplinary
(26)
Physical And Theoretical Chemistry
(26)
Exact Sciences And Technology
(21)
General Physics And Astronomy
(21)
Excitation
(18)
Models, Molecular
(17)
Simulation
(17)
Quantum Theory
(15)
Technology
(15)
Catalysis
(14)
Silver
(14)
Chemical Sciences
(13)
Dynamics
(13)
General And Physical Chemistry
(13)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

Long-range correction for tight-binding TD-DFT

On the quantum and classical control of laser-driven isomerization in the Wigner representation

A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone

HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules

Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems

Quantum–classical dynamics of vibration-induced autoionization in molecules

Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

Size Dependence of Non-Radiative Decay Rates in J‑Aggregates

Photochemical Chiral Symmetry Breaking in Alanine

Probing ultrafast dynamics during and after passing through conical intersections

Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations

Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

Excited states from quantum Monte Carlo in the basis of Slater determinants

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics

Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations

Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide-water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations

Dynamics of Isolated 1,8-Naphthalimide and N‑Methyl-1,8-naphthalimide: An Experimental and Computational Study

Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method

Suchergebnisse filtern