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Bayesian machine learning for quantum molecular dynamics

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (25), p.13392-1341

Krems, R. V

2019

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Cold controlled chemistry

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (28), p.4079-4092

KREMS, R. V

2008

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Interpolation and Extrapolation of Global Potential Energy Surfaces for Polyatomic Systems by Gaussian Processes with Composite Kernels

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1386-1395

2020

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Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer

The Journal of chemical physics, 2020-09, Vol.153 (11), p.114101-114101

2020

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Bayesian optimization for the inverse scattering problem in quantum reaction dynamics

New journal of physics, 2019-02, Vol.21 (2), p.22001

2019

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Neural network Gaussian processes as efficient models of potential energy surfaces for polyatomic molecules

Machine learning: science and technology, 2023-12, Vol.4 (4), p.45027

2023

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Quantum walk and Anderson localization of rotational excitations in disordered ensembles of polar molecules

New journal of physics, 2015-06, Vol.17 (6), p.65014, Article 065014

2015

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Controlling collisions of ultracold atoms with dc electric fields

Physical review letters, 2006-03, Vol.96 (12), p.123202-123202, Article 123202

Krems, R V

2006

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Phonon-mediated repulsion, sharp transitions and (quasi)self-trapping in the extended Peierls-Hubbard model

Scientific reports, 2017-04, Vol.7 (1), p.1169-7, Article 1169

2017

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Quantum Gaussian process model of potential energy surface for a polyatomic molecule

The Journal of chemical physics, 2022-05, Vol.156 (18), p.184802-184802

2022

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Fine-Structure Excitation of O I and C I by Impact with Atomic Hydrogen

The Astrophysical journal, 2007-01, Vol.654 (2), p.1171-1174

2007

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Quantum-mechanical theory of atom-molecule and molecular collisions in a magnetic field: spin depolarization

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2296-2307

2004

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Breaking van der Waals molecules with magnetic fields

Physical review letters, 2004-07, Vol.93 (1), p.013201.1-013201.4, Article 013201

KREMS, R. V

2004

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Electronic Interaction Anisotropy between Atoms in Arbitrary Angular Momentum States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-10, Vol.108 (41), p.8941-8948

2004

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Bayesian optimization for inverse problems in time-dependent quantum dynamics

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164111-164111

2020

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Gradient domain machine learning with composite kernels: improving the accuracy of PES and force fields for large molecules

Machine learning: science and technology, 2022-03, Vol.3 (1), p.15005

2022

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Suppression of angular forces in collisions of non-S-state transition metal atoms

Physical review letters, 2005-01, Vol.94 (1), p.013202.1-013202.4, Article 013202

2005

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Molecules near absolute zero and external field control of atomic and molecular dynamics

International reviews in physical chemistry, 2005-01, Vol.24 (1), p.99-118

Krems, Roman V.

2005

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Controlling electronic spin relaxation of cold molecules with electric fields

Physical review letters, 2006-08, Vol.97 (8), p.083201-083201, Article 083201

2006

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External field control of collective spin excitations in an optical lattice of 2Σ molecules

New journal of physics, 2010-10, Vol.12 (10), p.103007

2010

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Molecular collisions and reactive scattering in external fields: Are field-induced couplings important at short range?

The Journal of chemical physics, 2017-01, Vol.146 (2), p.024102-024102

2017

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Quantum transfer through small networks coupled to phonons: Effects of topology versus phonons

Physical review. E, 2021-10, Vol.104 (4), Article 045302

2021

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Magnetic field modification of ultracold molecule–molecule collisions

New journal of physics, 2009-05, Vol.11 (5), p.055021

2009

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Inelastic collisions of cold polar molecules in nonparallel electric and magnetic fields

The Journal of chemical physics, 2007-07, Vol.127 (4), p.044302-044302

2007

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Efficient method for quantum calculations of molecule-molecule scattering properties in a magnetic field

The Journal of chemical physics, 2012-07, Vol.137 (2), p.024103-024103

2012

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Bayesian machine learning for quantum molecular dynamics

Cold controlled chemistry

Interpolation and Extrapolation of Global Potential Energy Surfaces for Polyatomic Systems by Gaussian Processes with Composite Kernels

Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer

Bayesian optimization for the inverse scattering problem in quantum reaction dynamics

Neural network Gaussian processes as efficient models of potential energy surfaces for polyatomic molecules

Quantum walk and Anderson localization of rotational excitations in disordered ensembles of polar molecules

Controlling collisions of ultracold atoms with dc electric fields

Phonon-mediated repulsion, sharp transitions and (quasi)self-trapping in the extended Peierls-Hubbard model

Quantum Gaussian process model of potential energy surface for a polyatomic molecule

Fine-Structure Excitation of O I and C I by Impact with Atomic Hydrogen

Quantum-mechanical theory of atom-molecule and molecular collisions in a magnetic field: spin depolarization

Breaking van der Waals molecules with magnetic fields

Electronic Interaction Anisotropy between Atoms in Arbitrary Angular Momentum States

Bayesian optimization for inverse problems in time-dependent quantum dynamics

Gradient domain machine learning with composite kernels: improving the accuracy of PES and force fields for large molecules

Suppression of angular forces in collisions of non-S-state transition metal atoms

Molecules near absolute zero and external field control of atomic and molecular dynamics

Controlling electronic spin relaxation of cold molecules with electric fields

External field control of collective spin excitations in an optical lattice of 2Σ molecules

Molecular collisions and reactive scattering in external fields: Are field-induced couplings important at short range?

Quantum transfer through small networks coupled to phonons: Effects of topology versus phonons

Magnetic field modification of ultracold molecule–molecule collisions

Inelastic collisions of cold polar molecules in nonparallel electric and magnetic fields

Efficient method for quantum calculations of molecule-molecule scattering properties in a magnetic field

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