UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes

Journal of physics. Condensed matter, 2020-07, Vol.32 (30), p.305901-305901

Kermode, James R

2020

Volltextzugriff (PDF)

Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces

Physical review letters, 2015-03, Vol.114 (9), p.096405-096405, Article 096405

2015

Volltextzugriff (PDF)

Atomistic aspects of fracture

International journal of fracture, 2015-02, Vol.191 (1-2), p.13-30

2015

Volltextzugriff (PDF)

Machine Learning a General-Purpose Interatomic Potential for Silicon

Physical review. X, 2018-12, Vol.8 (4), p.041048, Article 041048

2018

Volltextzugriff (PDF)

Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials

The Journal of chemical physics, 2020-10, Vol.153 (14), p.144106-144106

2020

Volltextzugriff (PDF)

Machine learning unifies the modeling of materials and molecules

Science advances, 2017-12, Vol.3 (12), p.e1701816-e1701816

2017

Volltextzugriff (PDF)

A preconditioning scheme for minimum energy path finding methods

The Journal of chemical physics, 2019-03, Vol.150 (9), p.094109-094109

2019

Volltextzugriff (PDF)

Compressing local atomic neighbourhood descriptors

npj computational materials, 2022-08, Vol.8 (1), p.1-13, Article 166

2022

Volltextzugriff (PDF)

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

Journal of computational physics, 2016-04, Vol.311 (C), p.173-195

2016

Volltextzugriff (PDF)

Gaussian approximation potentials: Theory, software implementation and application examples

The Journal of chemical physics, 2023-11, Vol.159 (17)

2023

Volltextzugriff (PDF)

Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods

Acta materialia, 2023-04, Vol.247, p.118734, Article 118734

2023

Volltextzugriff (PDF)

In situ stable crack growth at the micron scale

Nature communications, 2017-07, Vol.8 (1), p.108-9, Article 108

2017

Volltextzugriff (PDF)

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

The Journal of chemical physics, 2024-07, Vol.161 (1)

2024

Volltextzugriff (PDF)

Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane

Physical review letters, 2015-09, Vol.115 (13), p.135501-135501, Article 135501

2015

Volltextzugriff (PDF)

A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1129-1139

2015

Volltextzugriff (PDF)

Numerical-continuation-enhanced flexible boundary condition scheme applied to mode-I and mode-III fracture

Physical review. E, 2021-03, Vol.103 (3), Article 033002

2021

Volltextzugriff (PDF)

Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals

Physical review letters, 2014-03, Vol.112 (11), p.115501-115501

2014

Volltextzugriff (PDF)

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W

Physical review materials, 2021-10, Vol.5 (10), Article 103803

2021

Volltextzugriff (PDF)

Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

npj computational materials, 2022-07, Vol.8 (1), p.1-14, Article 158

2022

Volltextzugriff (PDF)

A universal preconditioner for simulating condensed phase materials

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164109-164109

2016

Volltextzugriff (PDF)

Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression

Microfluidics and nanofluidics, 2018-12, Vol.22 (12), p.139-12, Article 139

2018

Volltextzugriff (PDF)

Massively parallel fitting of Gaussian approximation potentials

Machine learning: science and technology, 2023-03, Vol.4 (1), p.15020

2023

Volltextzugriff (PDF)

Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites

Physical chemistry chemical physics : PCCP, 2020-06, Vol.22 (21), p.127-1214

2020

Volltextzugriff (PDF)

Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (25), p.14375-14375

2020

Volltextzugriff (PDF)

Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism

Physical review materials, 2020-02, Vol.4 (2), Article 023601

2020

Volltextzugriff (PDF)

1 – 25 von 120

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(107)
Mit Volltextzugriff
(105)

Publikationsform

Sprache

Englisch
(120)

Erscheinungsjahr

n.n

Thema

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes

Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces

Atomistic aspects of fracture

Machine Learning a General-Purpose Interatomic Potential for Silicon

Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials

Machine learning unifies the modeling of materials and molecules

A preconditioning scheme for minimum energy path finding methods

Compressing local atomic neighbourhood descriptors

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

Gaussian approximation potentials: Theory, software implementation and application examples

Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods

In situ stable crack growth at the micron scale

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane

A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers

Numerical-continuation-enhanced flexible boundary condition scheme applied to mode-I and mode-III fracture

Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W

Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

A universal preconditioner for simulating condensed phase materials

Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression

Massively parallel fitting of Gaussian approximation potentials

Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites

Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites

Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism

Suchergebnisse filtern