about
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.Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters.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.A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming.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.Communication: VSCF/VCI vibrational spectroscopy of H7O3+ and H9O4+ using high-level, many-body potential energy surface and dipole moment surfaces.Full-Dimensional Quantum Dynamics of SiO in Collision with H2.The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces.Keiji Morokuma.How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters.Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated MethanolTag-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 CoreBenchmark 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 CorrectionIR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment SurfacesAssessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy SurfacesPredissociation dynamics of the HCl-(H2O)3 tetramer: An experimental and theoretical investigationHigh-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrumDirect diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogenAssessing 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 ExperimentEfficient Generation of Permutationally Invariant Potential Energy Surfaces for Large MoleculesH atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl RadicalClassical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison with ExperimentQuantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfacesTeaching vibrational spectra to assign themselvesHigh-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous ProtonUsing Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 ConfigurationsA Machine Learning Approach for Prediction of Rate ConstantsDisentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen BondsTracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI CalculationsFull and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle pointsA fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide
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P50
description
investigador
@es
researcher
@en
wetenschapper
@nl
name
J M Bowman
@en
J M Bowman
@nl
type
label
J M Bowman
@en
J M Bowman
@nl
prefLabel
J M Bowman
@en
J M Bowman
@nl
P31
P496
0000-0001-9692-2672