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Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104105-104105

2014

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Persistence of a Delocalized Radical in Larger Clusters of Hydrated Copper(II) Hydroxide, CuOH+(H2O)3–7

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-08, Vol.127 (32), p.6647-6659

2023

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Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

Journal of the American Chemical Society, 2017-05, Vol.139 (20), p.7082-7088

2017

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Accelerating Anharmonic Spectroscopy Simulations via Local-Mode, Multilevel Methods

Journal of chemical theory and computation, 2023-08, Vol.19 (16), p.5572-5585

2023

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Ion–Radical Pair Separation in Larger Oxidized Water Clusters, (H2O)+ n=6–21

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-09, Vol.120 (36), p.7225-7239

2016

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Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044306-044306

2020

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Structural Progression in Clusters of Ionized Water, (H2O) n=1–5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-01, Vol.119 (4), p.752-766

2015

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Vibrational Signatures of Electronic Properties in Oxidized Water: Unraveling the Anomalous Spectrum of the Water Dimer Cation

Journal of the American Chemical Society, 2016-09, Vol.138 (36), p.11936-11945

2016

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Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (28), p.5598-5608

2016

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The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

The Journal of chemical physics, 2009-06, Vol.130 (23), p.234102-234102-14

2009

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An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Journal of computational chemistry, 2007-04, Vol.28 (5), p.839-856

2007

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How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation

Science (American Association for the Advancement of Science), 2010-01, Vol.327 (5963), p.308-312

2010

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Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (50), p.12119-12130

Steele, Ryan P

2015

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Dual-basis second-order Møller-Plesset perturbation theory:A reduced-cost reference for correlation calculations

The Journal of chemical physics, 2006-08, Vol.125 (7), p.074108-074108-11

2006

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Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper(II) Ions, Cu2+(H2O)2−8

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-08, Vol.127 (32), p.6660-6676

2023

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Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper(II) Ions, Cu 2+ (H 2 O) 2-8

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-08, Vol.127 (32), p.6660-6676

2023

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Tuning vibrational mode localization with frequency windowing

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124112-124112

2016

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The Near-Sightedness of Many-Body Interactions in Anharmonic Vibrational Couplings

Journal of the American Chemical Society, 2024-06, Vol.146 (22), p.15376-15392

2024

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Communication: Multiple-timestep ab initio molecular dynamics with electron correlation

The Journal of chemical physics, 2013-07, Vol.139 (1), p.011102-011102

Steele, Ryan P

2013

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Pitfalls in the n-mode representation of vibrational potentials

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

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Electronic Structure and Vibrational Signatures of the Delocalized Radical in Hydrated Clusters of Copper(“II”) Hydroxide CuOH+(H2O)0–2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (17), p.3631-3645

2021

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Stepwise Activation of Water by Open-Shell Interactions, Cl(H2O) n=4–8,17

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (17), p.3417-3437

2020

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Probing the Partial Activation of Water by Open-Shell Interactions, Cl(H2O)1–4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (40), p.8657-8673

2019

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Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.884-898

2015

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Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm

The Journal of chemical physics, 2023-08, Vol.159 (8)

2023

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Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

Persistence of a Delocalized Radical in Larger Clusters of Hydrated Copper(II) Hydroxide, CuOH+(H2O)3–7

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

Accelerating Anharmonic Spectroscopy Simulations via Local-Mode, Multilevel Methods

Ion–Radical Pair Separation in Larger Oxidized Water Clusters, (H2O)+ n=6–21

Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions

Structural Progression in Clusters of Ionized Water, (H2O) n=1–5

Vibrational Signatures of Electronic Properties in Oxidized Water: Unraveling the Anomalous Spectrum of the Water Dimer Cation

Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation

Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning

Dual-basis second-order Møller-Plesset perturbation theory:A reduced-cost reference for correlation calculations

Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper(II) Ions, Cu2+(H2O)2−8

Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper(II) Ions, Cu 2+ (H 2 O) 2-8

Tuning vibrational mode localization with frequency windowing

The Near-Sightedness of Many-Body Interactions in Anharmonic Vibrational Couplings

Communication: Multiple-timestep ab initio molecular dynamics with electron correlation

Pitfalls in the n-mode representation of vibrational potentials

Electronic Structure and Vibrational Signatures of the Delocalized Radical in Hydrated Clusters of Copper(“II”) Hydroxide CuOH+(H2O)0–2

Stepwise Activation of Water by Open-Shell Interactions, Cl(H2O) n=4–8,17

Probing the Partial Activation of Water by Open-Shell Interactions, Cl(H2O)1–4

Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening

Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm

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