List of works - Joel Bowman

A Machine Learning Approach for Prediction of Rate Constants

scientific article published on 26 August 2019

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

scientific article published on 01 April 2019

A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming.

scientific article published in April 2017

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces

scientific article published on 13 June 2018

Assessing the Importance of the H2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment

scientific article published on 26 December 2018

Benchmark Electronic Structure Calculations for HO(HO) , n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

scientific article published on 28 August 2018

Capturing roaming molecular fragments in real time

scientific article published on 01 November 2020

Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison with Experiment

scientific article published on 12 February 2019

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

scientific article published in March 2017

Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O((3)P) + Ethylene Reaction at High Collision Energy

scientific article

Crossover from hydrogen to chemical bonding

scientific article published on 01 January 2021

Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

scientific article published on 01 September 2020

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters

scientific article published on 23 January 2018

Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol

article

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

scientific article published on 01 September 2019

Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds

scientific article published on 10 September 2019

Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory.

scientific article published on 24 July 2017

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

scientific article published on 08 April 2020

Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface

scientific article published on 01 August 2020

Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing

scientific article published in December 2012

Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.

scientific article

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

scientific article published on 01 August 2019

Full-Dimensional Quantum Dynamics of SiO in Collision with H2.

scientific article published on 24 January 2018

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

scientific article published on 24 September 2020

Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

scientific article published on 01 December 2020

H atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical

scientific article published on 12 November 2019

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

scientific article

High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton

scientific article published on 13 August 2019

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

scientific article published on 01 June 2018

How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters

scientific article

IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces

scientific article published on 04 May 2018

Keiji Morokuma

scientific article published in February 2018

Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

scientific article published on 01 July 2020

Predissociation dynamics of the HCl-(H2O)3 tetramer: An experimental and theoretical investigation

scientific article published on 01 May 2018

Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase <i>Trans</i> and <i>Gauche</i> Ethanol Conformers

scientific article published in 2022

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

scientific article published on 01 December 2018

Quasiclassical Trajectory Calculations of the N((2)D) + H2O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments

scientific article published on October 2014

Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations

scientific article

Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled HO Cation with Two-Color, IR-IR Double Resonance: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core

scientific article published on 29 October 2018

Teaching vibrational spectra to assign themselves

scientific article published on 01 December 2018

The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces.

scientific article published on 3 February 2017

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

scientific article published on 04 February 2020

Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.

scientific article published in October 2017

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

scientific article published on 01 April 2019

List of works by Joel Bowman

A Machine Learning Approach for Prediction of Rate Constants

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

A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming.

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces

Assessing the Importance of the H2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment

Benchmark Electronic Structure Calculations for HO(HO) , n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

Capturing roaming molecular fragments in real time

Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison with Experiment

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

Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O((3)P) + Ethylene Reaction at High Collision Energy

Crossover from hydrogen to chemical bonding

Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters

Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds

Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory.

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface

Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing

Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.

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

Full-Dimensional Quantum Dynamics of SiO in Collision with H2.

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

H atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical

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

High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton

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

How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters

IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces

Keiji Morokuma

Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

Predissociation dynamics of the HCl-(H2O)3 tetramer: An experimental and theoretical investigation

Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase <i>Trans</i> and <i>Gauche</i> Ethanol Conformers

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

Quasiclassical Trajectory Calculations of the N((2)D) + H2O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments

Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations

Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled HO Cation with Two-Color, IR-IR Double Resonance: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core

Teaching vibrational spectra to assign themselves

The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces.

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

Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.

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