UB Paderborn / Katalog / Suche / in CDI

Big data of materials science: critical role of the descriptor

Physical review letters, 2015-03, Vol.114 (10), p.105503-105503, Article 105503

2015

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Learning physical descriptors for materials science by compressed sensing

New journal of physics, 2017-02, Vol.19 (2), p.23017

2017

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Uncovering structure-property relationships of materials by subgroup discovery

New journal of physics, 2017-01, Vol.19 (1), p.13031

2017

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Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

New journal of physics, 2014-12, Vol.16 (12), p.123016-34

2014

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Surface-induced crystallization in supercooled tetrahedral liquids

Nature materials, 2009-09, Vol.8 (9), p.726-730

2009

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Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes

New journal of physics, 2013-08, Vol.15 (8), p.83003-22

2013

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GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2246-2264

2018

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TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions

Data mining and knowledge discovery, 2022-09, Vol.36 (5), p.1815-1864

2022

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Data-driven equation for drug–membrane permeability across drugs and membranes

The Journal of chemical physics, 2021-06, Vol.154 (24), p.244114-244114

2021

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Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100)

Physical review letters, 2022-06, Vol.128 (24), p.246101-246101, Article 246101

2022

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Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

Physical review letters, 2013-09, Vol.111 (13), p.135501-135501

2013

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Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery

Data mining and knowledge discovery, 2017-09, Vol.31 (5), p.1391-1418

2017

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Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence

MRS bulletin, 2021, Vol.46 (11), p.1016-1026

2021

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Determining surface phase diagrams including anharmonic effects

Physical review. B, 2019-11, Vol.100 (17), p.174106, Article 174106

2019

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Improved long-range reactive bond-order potential for carbon. I. Construction

Physical review. B, Condensed matter and materials physics, 2005-12, Vol.72 (21), p.214102.1-214102.14, Article 214102

2005

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(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.685-692

2019

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A quantum reactive scattering perspective on electronic nonadiabaticity

The European physical journal. B, Condensed matter physics, 2014-07, Vol.87 (7), Article 155

2014

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Formation of Water Chains on CaO(001): What Drives the 1D Growth?

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1204-1208

2015

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Modeling the phase diagram of carbon

Physical review letters, 2005-04, Vol.94 (14), p.145701.1-145701.4, Article 145701

2005

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Phosphorus: first principle simulation of a liquid-liquid phase transition

The Journal of chemical physics, 2005-05, Vol.122 (18), p.184510-184510

2005

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Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

International journal of quantum chemistry, 2013-01, Vol.113 (2), p.155-160

2013

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Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.57-65

2014

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Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon

Physical review. B, Condensed matter and materials physics, 2005-12, Vol.72 (21), p.214103.1-214103.9, Article 214103

2005

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Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene

Physical review. B, Condensed matter and materials physics, 2011-10, Vol.84 (16), Article 165423

2011

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The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

Journal of physics. Condensed matter, 2007-06, Vol.19 (24), p.242101-242101 (7)

2007

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Big data of materials science: critical role of the descriptor

Learning physical descriptors for materials science by compressed sensing

Uncovering structure-property relationships of materials by subgroup discovery

Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms

Surface-induced crystallization in supercooled tetrahedral liquids

Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions

Data-driven equation for drug–membrane permeability across drugs and membranes

Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100)

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx

Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery

Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence

Determining surface phase diagrams including anharmonic effects

Improved long-range reactive bond-order potential for carbon. I. Construction

(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

A quantum reactive scattering perspective on electronic nonadiabaticity

Formation of Water Chains on CaO(001): What Drives the 1D Growth?

Modeling the phase diagram of carbon

Phosphorus: first principle simulation of a liquid-liquid phase transition

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon

Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene

The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

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