UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 74

Sortiert nach

An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning

Molecules (Basel, Switzerland), 2023-04, Vol.28 (8), p.3411

2023

Link zum Volltext

Verfügbarkeit prüfen

Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster

Journal of the American Chemical Society, 2016-02, Vol.138 (5), p.1510-1513

2016

Link zum Volltext

Verfügbarkeit prüfen

On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein

Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (47), p.2536-2544

2013

Link zum Volltext

Verfügbarkeit prüfen

From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (44), p.24457-24465

2014

Link zum Volltext

Verfügbarkeit prüfen

A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics

Frontiers in molecular biosciences, 2020-10, Vol.7, p.569990-569990

2020

Link zum Volltext

Verfügbarkeit prüfen

Classical or Quantum? A Computational Study of Small Ion Diffusion in II–VI Semiconductor Quantum Dots

Journal of physical chemistry. C, 2016-09, Vol.120 (34), p.19434-19441

2016

Link zum Volltext

Verfügbarkeit prüfen

Efficient Implementation of Variation after Projection Generalized Hartree–Fock

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.588-596

2018

Link zum Volltext

Verfügbarkeit prüfen

Interference of Polydatin/Resveratrol in the ACE2:Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays

Biomolecules (Basel, Switzerland), 2021-07, Vol.11 (7), p.1048

2021

Link zum Volltext

Verfügbarkeit prüfen

Multiresolution continuous wavelet transform for studying coupled solute–solvent vibrations via ab initio molecular dynamics

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (39), p.22645-22661

2020

Link zum Volltext

Verfügbarkeit prüfen

Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments

Journal of chemical theory and computation, 2023-01, Vol.19 (2), p.626-639

2023

Link zum Volltext

Verfügbarkeit prüfen

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)(NCS)], [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], molecular dynamics

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (4), p.22885-22896

2021

Link zum Volltext

Verfügbarkeit prüfen

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy) 2 (NCS) 2 ] 4− , [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (40), p.22885-22896

2021

Link zum Volltext

Verfügbarkeit prüfen

Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (9), p.1620-1633

2024

Link zum Volltext

Verfügbarkeit prüfen

Tuning ultrafast time‐evolution of photo‐induced charge‐transfer states: A real‐time electronic dynamics study in substituted indenotetracene derivatives

Journal of computational chemistry, 2024-02, Vol.45 (4), p.210-221

2024

Link zum Volltext

Verfügbarkeit prüfen

Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations

Journal of chemical theory and computation, 2023-12, Vol.19 (23), p.8751-8766

2023

Link zum Volltext

Verfügbarkeit prüfen

Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations molecular dynamics

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (39), p.22645-22661

2020

Link zum Volltext

Verfügbarkeit prüfen

The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics

Chemical science (Cambridge), 2018-02, Vol.9 (5), p.1126-1135

2018

Link zum Volltext

Verfügbarkeit prüfen

Mixed Cation FAxPEA1–xPbI3 with Enhanced Phase and Ambient Stability toward High‐Performance Perovskite Solar Cells

Advanced energy materials, 2017-01, Vol.7 (1), p.n/a

2017

Link zum Volltext

Verfügbarkeit prüfen

Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (21), p.4324-4334

2024

Link zum Volltext

Verfügbarkeit prüfen

Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-10, Vol.126 (40), p.7179-7192

2022

Link zum Volltext

Verfügbarkeit prüfen

Photophysics of a nucleic acid-protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.11755-11769

2024

Link zum Volltext

Verfügbarkeit prüfen

Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics

Journal of the American Chemical Society, 2014-10, Vol.136 (42), p.14866-14874

2014

Link zum Volltext

Verfügbarkeit prüfen

“Watching” Polaron Pair Formation from First-Principles Electron–Nuclear Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-09, Vol.120 (37), p.7255-7261

2016

Link zum Volltext

Verfügbarkeit prüfen

Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

Chemical science (Cambridge), 2021-06, Vol.12 (23), p.858-872

2021

Link zum Volltext

Verfügbarkeit prüfen

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables

The European physical journal. B, Condensed matter physics, 2018-07, Vol.91 (7), p.1-14, Article 169

2018

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 74

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(72)
Mit Volltextzugriff
(73)

Publikationsform

Artikel
(73)
Buchkapitel
(1)

Sprache

Englisch
(72)
Japanisch
(7)

Erscheinungsjahr

n.n

Thema

Science & Technology
(51)
Physical Sciences
(40)
Chemistry
(38)
Chemistry, Physical
(27)
Physics
(25)
Physics, Atomic, Molecular & Chemical
(20)
Materials Science
(13)
Technology
(12)
Life Sciences & Biomedicine
(11)
Materials Science, Multidisciplinary
(10)
Science & Technology - Other Topics
(10)
Chemistry, Multidisciplinary
(9)
Time Dependence
(9)
Charge Transfer
(8)
Density Functional Theory
(8)
Solvents
(8)
Molecular Dynamics
(7)
Nanoscience & Nanotechnology
(6)
Optical Properties
(6)
Electronic Structure
(5)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning

Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster

On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein

From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics

A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics

Classical or Quantum? A Computational Study of Small Ion Diffusion in II–VI Semiconductor Quantum Dots

Efficient Implementation of Variation after Projection Generalized Hartree–Fock

Interference of Polydatin/Resveratrol in the ACE2:Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays

Multiresolution continuous wavelet transform for studying coupled solute–solvent vibrations via ab initio molecular dynamics

Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)(NCS)], [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], molecular dynamics

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy) 2 (NCS) 2 ] 4− , [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics

Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex

Tuning ultrafast time‐evolution of photo‐induced charge‐transfer states: A real‐time electronic dynamics study in substituted indenotetracene derivatives

Watching the Interplay between Photoinduced Ultrafast Charge Dynamics and Nuclear Vibrations

Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations molecular dynamics

The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics

Mixed Cation FAxPEA1–xPbI3 with Enhanced Phase and Ambient Stability toward High‐Performance Perovskite Solar Cells

Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors

Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics

Photophysics of a nucleic acid-protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study

Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics

“Watching” Polaron Pair Formation from First-Principles Electron–Nuclear Dynamics

Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables

Suchergebnisse filtern