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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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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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(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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Discovering dynamic laws from observations: The case of self-propelled, interacting colloids

Physical review. E, 2024-06, Vol.109 (6), Article 064611

2024

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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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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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Simulating the phosphorus fluid–liquid phase transition up to the critical point

Journal of physics. Condensed matter, 2007-10, Vol.19 (41), p.416104-416104

2007

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Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals

Journal of physics. Condensed matter, 2007-04, Vol.19 (17), p.176004-176004

2007

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Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites

Physical review letters, 2022-07, Vol.129 (5), p.055301-055301, Article 055301

2022

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Liquid carbon: structure near the freezing line

Journal of physics. Condensed matter, 2005-11, Vol.17 (45), p.S3619-S3624

2005

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Long-Range Incommensurate Charge Fluctuations in (Y,Nd)Ba2Cu3O6+x

Science (American Association for the Advancement of Science), 2012-08, Vol.337 (6096), p.821-825

2012

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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

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

(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?

Discovering dynamic laws from observations: The case of self-propelled, interacting colloids

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

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

Simulating the phosphorus fluid–liquid phase transition up to the critical point

Alkanethiol headgroup on metal (111)-surfaces: general features of the adsorption onto group 10 and 11 transition metals

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites

Liquid carbon: structure near the freezing line

Long-Range Incommensurate Charge Fluctuations in (Y,Nd)Ba2Cu3O6+x

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