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Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

Scientific reports, 2017-04, Vol.7 (1), p.1192-9, Article 1192

2017

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Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Journal of physical chemistry. C, 2017-03, Vol.121 (10), p.5594-5602

2017

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Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

The Journal of chemical physics, 2016-06, Vol.144 (22), p.224103-224103

2016

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Structural evolution of amino acid crystals under stress from a non-empirical density functional

Journal of physics. Condensed matter, 2012-10, Vol.24 (42), p.424209-424209

2012

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Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

The Journal of chemical physics, 2016-07, Vol.145 (1), p.011102-011102

2016

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Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (13), p.2552-2557

2017

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High-Dimensional Atomistic Neural Network Potentials for Molecule–Surface Interactions: HCl Scattering from Au(111)

The journal of physical chemistry letters, 2017-02, Vol.8 (3), p.666-672

2017

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van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice I h

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (4), Article 045116

2011

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Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations

Physical review. B, Condensed matter and materials physics, 2006-10, Vol.74 (14), Article 144206

2006

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First-Principles Design and Analysis of an Efficient, Pb-Free Ferroelectric Photovoltaic Absorber Derived from ZnSnO3

Chemistry of materials, 2015-09, Vol.27 (17), p.5899-5906

2015

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First-Principles Design and Analysis of an Efficient, Pb-Free Ferroelectric Photovoltaic Absorber Derived from ZnSnO 3

Chemistry of materials, 2015-09, Vol.27 (17), p.5899-5906

2015

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Binding Interactions in Dimers of Phenalenyl and Closed-Shell Analogues

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (17), p.3642-3649

2013

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Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO 2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Journal of physical chemistry. C, 2017-03, Vol.121 (10), p.5594-5602

2017

Volltextzugriff (PDF)

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

Scientific reports, 2017-04, Vol.7 (1)

2017

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Control of valence and conduction band energies in layered transition metal phosphates via surface functionalizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00994h

2016-05

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Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid

Physical review. B, Condensed matter and materials physics, 2012-09, Vol.86 (10), Article 104102

2012

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Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (20), p.14122-14128

2016

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MOLECULAR BIOLOGY AT THE QUANTUM LEVEL: CAN MODERN DENSITY FUNCTIONAL THEORY FORGE THE PATH?

Nano LIFE, 2012-06, Vol.2 (2), p.1230006

2012

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Experimental and Theoretical Studies on a High Pressure Monoclinic Phase of Ammonia Borane

Journal of physical chemistry. C, 2012-01, Vol.116 (3), p.2172-2178

2012

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Structural evolution of amino acid crystals under stress from a non-empirical density functional: Van der Waals interactions in advanced materials

Journal of physics. Condensed matter, 2012, Vol.24 (42)

2012

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An ab initio investigation of van der Waals-rich systems and a machine learning approach to finding analytical functions describing tabulated data

Kolb, Brian

2012

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Ultrafast band-gap oscillations in iron pyrite

Physical review. B, Condensed matter and materials physics, 2013-12, Vol.88 (23), Article 235208

2013

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New York's prevailing problem with wage bill

Rochester Business Journal, 2019-04, Vol.35 (1), p.38-38

Kolb, Brian M

2019

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New York's prevailing problem with wage bill

Rochester Business Journal, 2019-04, Vol.35 (2), p.38

Kolb, Brian M

2019

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Computational Modeling of the TiC_1-xN_ XSystem

Bulletin of the American Physical Society, 2004-03, Vol.49 (1)

2004

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Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Structural evolution of amino acid crystals under stress from a non-empirical density functional

Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

High-Dimensional Atomistic Neural Network Potentials for Molecule–Surface Interactions: HCl Scattering from Au(111)

van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice I h

Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations

First-Principles Design and Analysis of an Efficient, Pb-Free Ferroelectric Photovoltaic Absorber Derived from ZnSnO3

First-Principles Design and Analysis of an Efficient, Pb-Free Ferroelectric Photovoltaic Absorber Derived from ZnSnO 3

Binding Interactions in Dimers of Phenalenyl and Closed-Shell Analogues

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO 2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

Control of valence and conduction band energies in layered transition metal phosphates via surface functionalizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00994h

Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid

Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization

MOLECULAR BIOLOGY AT THE QUANTUM LEVEL: CAN MODERN DENSITY FUNCTIONAL THEORY FORGE THE PATH?

Experimental and Theoretical Studies on a High Pressure Monoclinic Phase of Ammonia Borane

Structural evolution of amino acid crystals under stress from a non-empirical density functional: Van der Waals interactions in advanced materials

An ab initio investigation of van der Waals-rich systems and a machine learning approach to finding analytical functions describing tabulated data

Ultrafast band-gap oscillations in iron pyrite

New York's prevailing problem with wage bill

New York's prevailing problem with wage bill

Computational Modeling of the TiC_1-xN_ XSystem

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