UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 844

Sortiert nach

Constructing high-dimensional neural network potentials: A tutorial review

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050

Behler, Jörg

2015

Link zum Volltext

Verfügbarkeit prüfen

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142

2013

Link zum Volltext

Verfügbarkeit prüfen

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49

2014

Link zum Volltext

Verfügbarkeit prüfen

CRYSTAL14: A program for the ab initio investigation of crystalline solids

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

Link zum Volltext

Verfügbarkeit prüfen

Gaussian approximation potentials: A brief tutorial introduction

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1051-1057

2015

Link zum Volltext

Verfügbarkeit prüfen

Crystal structure representations for machine learning models of formation energies

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1094-1101

2015

Link zum Volltext

Verfügbarkeit prüfen

TD-DFT benchmarks: A review

International journal of quantum chemistry, 2013-09, Vol.113 (17), p.2019-2039

2013

Link zum Volltext

Verfügbarkeit prüfen

Adaptive machine learning framework to accelerate ab initio molecular dynamics

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1074-1083

2015

Link zum Volltext

Verfügbarkeit prüfen

Tensor product methods and entanglement optimization for ab initio quantum chemistry

International journal of quantum chemistry, 2015-10, Vol.115 (19), p.1342-1391

2015

Link zum Volltext

Verfügbarkeit prüfen

Machine learning for quantum mechanics in a nutshell

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1058-1073

Rupp, Matthias

2015

Link zum Volltext

Verfügbarkeit prüfen

The Bravyi-Kitaev transformation: Properties and applications

International journal of quantum chemistry, 2015-10, Vol.115 (19), p.1431-1441

2015

Link zum Volltext

Verfügbarkeit prüfen

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.258-269

2015

Link zum Volltext

Verfügbarkeit prüfen

Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds

International journal of quantum chemistry, 2013-06, Vol.113 (11), p.1609-1620

Scheiner, Steve

2013

Link zum Volltext

Verfügbarkeit prüfen

A general method to describe intersystem crossing dynamics in trajectory surface hopping

International journal of quantum chemistry, 2015-09, Vol.115 (18), p.1215-1231

2015

Link zum Volltext

Verfügbarkeit prüfen

Electron dynamics with real-time time-dependent density functional theory

International journal of quantum chemistry, 2016-05, Vol.116 (10), p.739-749

2016

Link zum Volltext

Verfügbarkeit prüfen

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1084-1093

2015

Link zum Volltext

Verfügbarkeit prüfen

Understanding machine-learned density functionals

International journal of quantum chemistry, 2016-06, Vol.116 (11), p.819-833

2016

Link zum Volltext

Verfügbarkeit prüfen

Kinetic-energy-density dependent semilocal exchange-correlation functionals

International journal of quantum chemistry, 2016-11, Vol.116 (22), p.1641-1694

2016

Link zum Volltext

Verfügbarkeit prüfen

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

International journal of quantum chemistry, 2016-11, Vol.116 (21), p.1543-1574

2016

Link zum Volltext

Verfügbarkeit prüfen

Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.283-299

2015

Link zum Volltext

Verfügbarkeit prüfen

Thermodynamic properties of diatomic molecule systems under SO(2,1)‐anharmonic Eckart potential

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a

2018

Link zum Volltext

Verfügbarkeit prüfen

The ExoMol project: Software for computing large molecular line lists

International journal of quantum chemistry, 2017-01, Vol.117 (2), p.92-103

2017

Link zum Volltext

Verfügbarkeit prüfen

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1012-1020

2015

Link zum Volltext

Verfügbarkeit prüfen

Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems

International journal of quantum chemistry, 2016-11, Vol.116 (21), p.1532-1542

Cappelli, Chiara

2016

Link zum Volltext

Verfügbarkeit prüfen

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

International journal of quantum chemistry, 2016-05, Vol.116 (10), p.762-771

2016

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 844

Suche als RSS-Feed

Aktive Filter

SpracheSlowakisch

Zeitschrift / SerieInternational Journal Of Quantum Chemistry

SpracheFranzösisch

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(844)
Mit Volltextzugriff
(844)

Publikationsform

Artikel
(844)

Sprache

Englisch
(844)
Deutsch
(843)
Japanisch
(149)

Erscheinungsjahr

n.n

Thema

Chemistry
(844)
Chemistry, Physical
(844)
Mathematics
(844)
Mathematics, Interdisciplinary Applications
(844)
Physical Sciences
(844)
Physics
(844)
Physics, Atomic, Molecular & Chemical
(844)
Quantum Science & Technology
(844)
Science & Technology
(844)
Density Functional Theory
(154)
Atomic And Molecular Physics, And Optics
(149)
Condensed Matter Physics
(149)
Physical And Theoretical Chemistry
(149)
Dft
(45)
Electronic Structure
(27)
Chemical Sciences
(21)
Studies
(20)
Quantum Chemistry
(16)
Ab Initio
(15)
Excited States
(15)

15 weitere anzeigen...

Weniger anzeigen...

Kollektion

Wiley Online Library All Journals
(844)
Wiley Online Library Full Collection 2018
(844)
IngentaConnect Journals
(1)

Zeitschrift / Serie

Menü

Weitere Dienste

Einstellungen

Constructing high-dimensional neural network potentials: A tutorial review

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

CRYSTAL14: A program for the ab initio investigation of crystalline solids

Gaussian approximation potentials: A brief tutorial introduction

Crystal structure representations for machine learning models of formation energies

TD-DFT benchmarks: A review

Adaptive machine learning framework to accelerate ab initio molecular dynamics

Tensor product methods and entanglement optimization for ab initio quantum chemistry

Machine learning for quantum mechanics in a nutshell

The Bravyi-Kitaev transformation: Properties and applications

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds

A general method to describe intersystem crossing dynamics in trajectory surface hopping

Electron dynamics with real-time time-dependent density functional theory

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

Understanding machine-learned density functionals

Kinetic-energy-density dependent semilocal exchange-correlation functionals

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

Thermodynamic properties of diatomic molecule systems under SO(2,1)‐anharmonic Eckart potential

The ExoMol project: Software for computing large molecular line lists

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

Aktive Filter

Suchergebnisse filtern