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Multi-fidelity machine learning models for accurate bandgap predictions of solids

Computational materials science, 2017-03, Vol.129, p.156-163

2017

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Machine learning bandgaps of double perovskites

Scientific reports, 2016-01, Vol.6 (1), p.19375-19375, Article 19375

2016

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Physics-informed machine learning for inorganic scintillator discovery

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241729-241729

2018

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Structure classification and melting temperature prediction in octet AB solids via machine learning

Physical review. B, Condensed matter and materials physics, 2015-06, Vol.91 (21), Article 214302

2015

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Computational strategies for polymer dielectrics design

Polymer (Guilford), 2014-02, Vol.55 (4), p.979-988

2014

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First principles investigations of structural, electronic, elastic, and dielectric properties of KMgF3

Journal of materials science, 2013-11, Vol.48 (21), p.7635-7641

2013

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Data-enabled structure–property mappings for lanthanide-activated inorganic scintillators

Journal of materials science, 2019-06, Vol.54 (11), p.8361-8380

2019

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Thermodynamics of phase stability and disorder in Inter-Lanthanide ternary ABO3 oxides from first principles

Materials & design, 2023-04, Vol.228, p.111830, Article 111830

2023

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Electronic, magnetic, optical and elastic properties of Fe2YAl (Y=Ti, V and Cr) using first principles methods

Journal of magnetism and magnetic materials, 2013-08, Vol.339, p.142-150

2013

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Machine learning properties of binary wurtzite superlattices

Journal of materials science, 2018-05, Vol.53 (9), p.6652-6664

2018

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First-principles identification of novel double perovskites for water-splitting applications

Journal of materials science, 2017-07, Vol.52 (14), p.8518-8525

2017

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Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6

Journal of applied physics, 2015-03, Vol.117 (11)

2015

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Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides

Frontiers in chemistry, 2021-08, Vol.9, p.712543-712543

2021

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Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles

Journal of materials science, 2012-11, Vol.47 (21), p.7580-7586

2012

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Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study

Surface science, 2010-10, Vol.604 (21-22), p.1889-1893

2010

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Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study

Physical review. B, Condensed matter and materials physics, 2013-01, Vol.87 (3), Article 035103

2013

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Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

Scientific reports, 2015-12, Vol.5 (1), p.17504-17504, Article 17504

2015

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Establishing the LaMnO3 Surface Phase Diagram in an Oxygen Environment: An ab Initio Kinetic Monte Carlo Simulation Study

Journal of physical chemistry. C, 2012-12, Vol.116 (50), p.26349-26357

2012

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Classification of ABO3 perovskite solids: a machine learning study

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2015-10, Vol.71 (5), p.507-513

2015

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New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.879-886

2013

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Predicting and accessing metastable phases

Materials advances, 2023-02, Vol.4 (4), p.111-1112

2023

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First principles study of the interface between silicone and undoped/doped BaTiO3

Journal of applied physics, 2013-02, Vol.113 (6)

2013

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Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure

The Journal of chemical physics, 2015-11, Vol.143 (18), p.181104-181104

2015

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Thermodynamics of phase stability and disorder in Inter-Lanthanide ternary ABO3 oxides from first principles

Materials & design, 2023-04, Vol.228 (C)

2023

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Oxygen Adsorption on CdSe Surfaces: Case Study of Asymmetric Anisotropic Growth through ab Initio Computations

Journal of physical chemistry. C, 2009-02, Vol.113 (5), p.1863-1871

2009

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Multi-fidelity machine learning models for accurate bandgap predictions of solids

Machine learning bandgaps of double perovskites

Physics-informed machine learning for inorganic scintillator discovery

Structure classification and melting temperature prediction in octet AB solids via machine learning

Computational strategies for polymer dielectrics design

First principles investigations of structural, electronic, elastic, and dielectric properties of KMgF3

Data-enabled structure–property mappings for lanthanide-activated inorganic scintillators

Thermodynamics of phase stability and disorder in Inter-Lanthanide ternary ABO3 oxides from first principles

Electronic, magnetic, optical and elastic properties of Fe2YAl (Y=Ti, V and Cr) using first principles methods

Machine learning properties of binary wurtzite superlattices

First-principles identification of novel double perovskites for water-splitting applications

Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6

Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides

Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles

Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study

Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study

Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

Establishing the LaMnO3 Surface Phase Diagram in an Oxygen Environment: An ab Initio Kinetic Monte Carlo Simulation Study

Classification of ABO3 perovskite solids: a machine learning study

New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

Predicting and accessing metastable phases

First principles study of the interface between silicone and undoped/doped BaTiO3

Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure

Thermodynamics of phase stability and disorder in Inter-Lanthanide ternary ABO3 oxides from first principles

Oxygen Adsorption on CdSe Surfaces: Case Study of Asymmetric Anisotropic Growth through ab Initio Computations

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