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Permutationally Invariant Potential Energy Surfaces

Annual review of physical chemistry, 2018-04, Vol.69 (1), p.151-175

2018

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Roaming

Molecular physics, 2014-10, Vol.112 (19), p.2516-2528

Bowman, Joel M.

2014

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A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

The Journal of chemical physics, 2019-04, Vol.150 (14), p.141101-141101

2019

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Manipulating hydrogen bond dissociation rates and mechanisms in water dimer through vibrational strong coupling

Nature communications, 2023-06, Vol.14 (1), p.3527-12, Article 3527

2023

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An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (36), p.24835-24840

2016

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Communication: VSCF/VCI vibrational spectroscopy of H7O3+ and H9O4+ using high-level, many-body potential energy surface and dipole moment surfaces

The Journal of chemical physics, 2017-03, Vol.146 (12), p.121102-121102

2017

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Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H 7 O 3 + and H 9 O 4 + (Eigen) and Comparison with Experiment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-02, Vol.123 (7), p.1399-1409

2019

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Capturing roaming molecular fragments in real time

Science (American Association for the Advancement of Science), 2020-11, Vol.370 (6520), p.1072-1077

2020

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Theories and simulations of roaming

Chemical Society reviews, 2017-12, Vol.46 (24), p.7615-7624

2017

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Crossover from hydrogen to chemical bonding

Science (American Association for the Advancement of Science), 2021-01, Vol.371 (6525), p.160-164

2021

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Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (7), p.3397-3413

2019

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Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH 4 Using as Few as 100 Configurations

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2826-2835

2019

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A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(3P) + HCl → OH + Cl Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (28), p.5746-5755

2020

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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (18), p.8094-8111

2011

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Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points

The Journal of chemical physics, 2019-08, Vol.151 (8), p.084306-084306

2019

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High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment

Journal of the American Chemical Society, 2017-08, Vol.139 (32), p.10984-10987

2017

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Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2826-2835

2019

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Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory

The Journal of chemical physics, 2021-02, Vol.154 (5), p.051102-051102

2021

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Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (6), p.1167-1175

2020

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Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System

Journal of chemical theory and computation, 2024-05, Vol.20 (10), p.4278-4287

2024

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Variational quantum approaches for computing vibrational energies of polyatomic molecules

Molecular physics, 2008-08, Vol.106 (16-18), p.2145-2182

2008

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Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

The Journal of chemical physics, 2011-04, Vol.134 (15), p.154510-154510-9

2011

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Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1631-1638

2015

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Full-dimensional potential energy surface for acetylacetone and tunneling splittings

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (13), p.7758-7767

2021

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High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241713-241713

2018

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Permutationally Invariant Potential Energy Surfaces

Roaming

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

Manipulating hydrogen bond dissociation rates and mechanisms in water dimer through vibrational strong coupling

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces

Communication: VSCF/VCI vibrational spectroscopy of H7O3+ and H9O4+ using high-level, many-body potential energy surface and dipole moment surfaces

Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H 7 O 3 + and H 9 O 4 + (Eigen) and Comparison with Experiment

Capturing roaming molecular fragments in real time

Theories and simulations of roaming

Crossover from hydrogen to chemical bonding

Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?

Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH 4 Using as Few as 100 Configurations

A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(3P) + HCl → OH + Cl Reaction

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points

High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment

Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations

Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory

Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI Calculations

Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System

Variational quantum approaches for computing vibrational energies of polyatomic molecules

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum

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