UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 69

Sortiert nach

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Nature communications, 2022-04, Vol.13 (1), p.1930-1930, Article 1930

2022

Link zum Volltext

Verfügbarkeit prüfen

Speeding up quantum dissipative dynamics of open systems with kernel methods

New journal of physics, 2021-11, Vol.23 (11), p.113019

2021

Link zum Volltext

Verfügbarkeit prüfen

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

The Journal of chemical physics, 2017-06, Vol.146 (24), p.244108-244108

2017

Link zum Volltext

Verfügbarkeit prüfen

Quantum Chemistry in the Age of Machine Learning

Dral, Pavlo O

1, 2022

Link zum Volltext

Verfügbarkeit prüfen

Artificial intelligence-enhanced quantum chemical method with broad applicability

Nature communications, 2021-12, Vol.12 (1), p.7022-7022, Article 7022

2021

Link zum Volltext

Verfügbarkeit prüfen

MLatom: A program package for quantum chemical research assisted by machine learning

Journal of computational chemistry, 2019-10, Vol.40 (26), p.2339-2347

Dral, Pavlo O.

2019

Link zum Volltext

Verfügbarkeit prüfen

WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

Scientific data, 2023-02, Vol.10 (1), p.95-95, Article 95

2023

Link zum Volltext

Verfügbarkeit prüfen

AI in computational chemistry through the lens of a decade-long journey

Chemical communications (Cambridge, England), 2024-03, Vol.6 (24), p.324-3258

Dral, Pavlo O

2024

Link zum Volltext

Verfügbarkeit prüfen

Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

Journal of organic chemistry, 2013-03, Vol.78 (5), p.1894-1902

2013

Link zum Volltext

Verfügbarkeit prüfen

The Relationship between Threshold Voltage and Dipolar Character of Self-Assembled Monolayers in Organic Thin-Film Transistors

Journal of the American Chemical Society, 2012-08, Vol.134 (30), p.12648-12652

2012

Link zum Volltext

Verfügbarkeit prüfen

Big Data Meets Quantum Chemistry Approximations: The Δ‑Machine Learning Approach

Journal of chemical theory and computation, 2015-05, Vol.11 (5), p.2087-2096

2015

Link zum Volltext

Verfügbarkeit prüfen

Hierarchical machine learning of potential energy surfaces

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204110-204110

2020

Link zum Volltext

Verfügbarkeit prüfen

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1743-1760

2019

Link zum Volltext

Verfügbarkeit prüfen

Machine Learning for Absorption Cross Sections

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (35), p.7199-7210

2020

Link zum Volltext

Verfügbarkeit prüfen

Choosing the right molecular machine learning potential

Chemical science (Cambridge), 2021-11, Vol.12 (43), p.14396-14413

2021

Link zum Volltext

Verfügbarkeit prüfen

The Impact of Aggregation on the Photophysics of Spiro‐Bridged Heterotriangulenes

Angewandte Chemie (International ed.), 2020-09, Vol.59 (37), p.16233-16240

International ed. in English, 2020

Link zum Volltext

Verfügbarkeit prüfen

Configurationally Stable Chiral Dithia‐Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration

Chemistry, an Asian journal, 2017-01, Vol.12 (1), p.31-35

2017

Link zum Volltext

Verfügbarkeit prüfen

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Scientific data, 2022-03, Vol.9 (1), p.84-84, Article 84

2022

Link zum Volltext

Verfügbarkeit prüfen

Quantum chemistry structures and properties of 134 kilo molecules

Scientific data, 2014-08, Vol.1 (1), p.140022-140022, Article 140022

2014

Link zum Volltext

Verfügbarkeit prüfen

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

Journal of chemical theory and computation, 2015-05, Vol.11 (5), p.2120-2125

2015

Link zum Volltext

Verfügbarkeit prüfen

Modern semiempirical electronic structure methods

The Journal of chemical physics, 2024-01, Vol.160 (4)

2024

Link zum Volltext

Verfügbarkeit prüfen

Themed collection on Insightful Machine Learning for Physical Chemistry

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (34), p.22563-22564

2023

Link zum Volltext

Verfügbarkeit prüfen

Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2369-2379

2023

Link zum Volltext

Verfügbarkeit prüfen

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1082-1096

2016

Link zum Volltext

Verfügbarkeit prüfen

Energy-conserving molecular dynamics is not energy conserving

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23467-23476

2023

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 69

Suche als RSS-Feed

Aktive Filter

Zeitschrift / SerieChemistry – A European Journal

ThemaNanoscience & Nanotechnology

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(66)
Mit Volltextzugriff
(68)

Publikationsform

Sprache

Englisch
(68)
Japanisch
(7)

Erscheinungsjahr

n.n

Thema

Science & Technology
(49)
Chemistry
(43)
Physical Sciences
(42)
Physics
(24)
Machine Learning
(21)
Chemistry, Physical
(19)
Physics, Atomic, Molecular & Chemical
(19)
Chemistry, Multidisciplinary
(16)
Quantum Chemistry
(16)
Fullerenes
(9)
Organic Chemistry
(9)
Chemical Sciences
(8)
Or Physical Chemistry
(7)
Theoretical And
(7)
Algorithms
(6)
Artificial Intelligence
(6)
Computer Science
(6)
Electronic Structure
(6)
Mathematical Analysis
(6)
Multidisciplinary Sciences
(6)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Speeding up quantum dissipative dynamics of open systems with kernel methods

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

Quantum Chemistry in the Age of Machine Learning

Artificial intelligence-enhanced quantum chemical method with broad applicability

MLatom: A program package for quantum chemical research assisted by machine learning

WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

AI in computational chemistry through the lens of a decade-long journey

Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

The Relationship between Threshold Voltage and Dipolar Character of Self-Assembled Monolayers in Organic Thin-Film Transistors

Big Data Meets Quantum Chemistry Approximations: The Δ‑Machine Learning Approach

Hierarchical machine learning of potential energy surfaces

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

Machine Learning for Absorption Cross Sections

Choosing the right molecular machine learning potential

The Impact of Aggregation on the Photophysics of Spiro‐Bridged Heterotriangulenes

Configurationally Stable Chiral Dithia‐Bridged Hetero[4]helicene Radical Cation: Electronic Structure and Absolute Configuration

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Quantum chemistry structures and properties of 134 kilo molecules

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

Modern semiempirical electronic structure methods

Themed collection on Insightful Machine Learning for Physical Chemistry

Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Energy-conserving molecular dynamics is not energy conserving

Aktive Filter

Suchergebnisse filtern