UB Paderborn / Katalog / Suche / in CDI

26 – 50 von 2.183

Sortiert nach

When the exact factorization meets conical intersections

The European physical journal. B, Condensed matter physics, 2018-07, Vol.91 (7), p.1-11, Article 141

2018

Volltextzugriff (PDF)

Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics

The journal of physical chemistry letters, 2022-12, Vol.13 (51), p.12011-12018

2022

Volltextzugriff (PDF)

Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective

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

2024

Volltextzugriff (PDF)

Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawning

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174119-174119

2021

Volltextzugriff (PDF)

CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects

The European physical journal. B, Condensed matter physics, 2018-07, Vol.91 (7), p.1-12, Article 168

2018

Volltextzugriff (PDF)

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

The Journal of chemical physics, 2013-05, Vol.138 (18), p.184112-184112

2013

Volltextzugriff (PDF)

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

The journal of physical chemistry. B, 2013-10, Vol.117 (40), p.12189-12201

2013

Volltextzugriff (PDF)

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

The Journal of chemical physics, 2016-03, Vol.144 (10), p.101102-101102

2016

Volltextzugriff (PDF)

An exact factorization perspective on quantum interferences in nonadiabatic dynamics

The Journal of chemical physics, 2016-07, Vol.145 (3), p.034103-034103

2016

Volltextzugriff (PDF)

A Theoretical Perspective on the Actinic Photochemistry of 2‑Hydroperoxypropanal

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-08, Vol.126 (32), p.5420-5433

2022

Volltextzugriff (PDF)

Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

Nature communications, 2020-06, Vol.11 (1), p.2827-2827, Article 2827

2020

Volltextzugriff (PDF)

Chemistry without the Born-Oppenheimer approximation

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2022-05, Vol.380 (2223), p.20200375

2022

Volltextzugriff (PDF)

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‑Heterocyclic Olefins

Journal of the American Chemical Society, 2019-10, Vol.141 (43), p.17112-17116

2019

Volltextzugriff (PDF)

SSAIMSStochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (30), p.6133-6143

2020

Volltextzugriff (PDF)

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

Angewandte Chemie (International ed.), 2013-08, Vol.52 (33), p.8731-8735

International ed. in English, 2013

Volltextzugriff (PDF)

Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14719-14730

2015

Volltextzugriff (PDF)

On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections

The journal of physical chemistry letters, 2023-12, Vol.14 (51), p.11625-11631

2023

Volltextzugriff (PDF)

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-01, Vol.121 (1), p.265-276

2017

Volltextzugriff (PDF)

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter

Dalton transactions : an international journal of inorganic chemistry, 2014-04, Vol.43 (15), p.5667-5679

2014

Volltextzugriff (PDF)

Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

Inorganic chemistry, 2012-01, Vol.51 (2), p.799-811

2012

Volltextzugriff (PDF)

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

The Journal of chemical physics, 2010-11, Vol.133 (19), p.194104-194104-10

2010

Volltextzugriff (PDF)

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (8), p.3231-3236

2011

Volltextzugriff (PDF)

Steering the outcome of a photochemical reaction—An in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses

The Journal of chemical physics, 2019-03, Vol.150 (10), p.101101-101101

2019

Volltextzugriff (PDF)

Suppressing dimer formation by increasing conformational freedom in multi-carbazole thermally activated delayed fluorescence emitters

Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-01, Vol.9 (1), p.189-198

2021

Volltextzugriff (PDF)

Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (16), p.3473-3488

2021

Volltextzugriff (PDF)

26 – 50 von 2.183

Suche als RSS-Feed

Aktive Filter

KollektionIngentaConnect Journals

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(1.756)
Mit Volltextzugriff
(1.806)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

5 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(1.128)
Humans
(641)
Life Sciences & Biomedicine
(579)
Technology
(380)
Female
(379)
Male
(369)
Physical Sciences
(335)
Middle Aged
(237)
Biological And Medical Sciences
(222)
Adult
(213)
Chemistry
(197)
Medical Sciences
(186)
Aged
(183)
Physics
(182)
Exact Sciences And Technology
(134)
Computer Science
(132)
Chemistry, Physical
(119)
Engineering
(118)
Neurosciences & Neurology
(95)
Computer Science, Artificial Intelligence
(93)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(29)

Menü

Weitere Dienste

Einstellungen

When the exact factorization meets conical intersections

Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics

Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective

Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawning

CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

An exact factorization perspective on quantum interferences in nonadiabatic dynamics

A Theoretical Perspective on the Actinic Photochemistry of 2‑Hydroperoxypropanal

Geometric and electronic structure probed along the isomerisation coordinate of a photoactive yellow protein chromophore

Chemistry without the Born-Oppenheimer approximation

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N‑Heterocyclic Olefins

SSAIMSStochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter

Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Steering the outcome of a photochemical reaction—An in silico experiment on the H2CSO sulfine using few-femtosecond dump pulses

Suppressing dimer formation by increasing conformational freedom in multi-carbazole thermally activated delayed fluorescence emitters

Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation

Aktive Filter

Suchergebnisse filtern