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The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximation

Molecular physics, 2023-04, Vol.121 (7-8)

2023

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A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

The journal of physical chemistry letters, 2023-06, Vol.14 (23), p.5432-5440

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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Pitfalls in the n-mode representation of vibrational potentials

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

2023

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Fantastical excited state optimized structures and where to find them

The Journal of chemical physics, 2023-11, Vol.159 (17)

2023

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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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Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4675-4685

2021

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Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

Chemical science (Cambridge), 2023-04, Vol.14 (15), p.448-458

2023

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Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.6490-6511

2024

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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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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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Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide–Water Binary Complex

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (15), p.2991-3001

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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Energy redistribution path tracing

ACM transactions on graphics, 2005-07, Vol.24 (3), p.1186-1195

2005

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Four Experiments on the Perception of Bar Charts

IEEE transactions on visualization and computer graphics, 2014-12, Vol.20 (12), p.2152-2160

2014

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Automatic Selection of Partitioning Variables for Small Multiple Displays

IEEE transactions on visualization and computer graphics, 2016-01, Vol.22 (1), p.669-677

2016

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Statistical Schema Learning with Occam's Razor

Proceedings of the 2022 International Conference on Management of Data, 2022, p.176-189

2022

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The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation

Molecular physics, 2022-12, Vol.121 (7-8)

2022

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Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, electronic states in the adiabatic representation

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (8), p.482-4831

2022

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Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (8)

2022

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Quantum chemical modeling of hydrogen binding in metalorganic frameworks: validation, insight, predictions and challenges

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.649-6511

2024

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Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

Chemical science (Cambridge), 2023-03, Vol.14 (15)

2023

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Arc Length-Based Aspect Ratio Selection

IEEE transactions on visualization and computer graphics, 2011-12, Vol.17 (12), p.2276-2282

2011

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An Empirical Model of Slope Ratio Comparisons

IEEE transactions on visualization and computer graphics, 2012-12, Vol.18 (12), p.2613-2620

2012

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An Extension of Wilkinson's Algorithm for Positioning Tick Labels on Axes

IEEE transactions on visualization and computer graphics, 2010-11, Vol.16 (6), p.1036-1043

2010

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The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximation

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

Tuning vibrational mode localization with frequency windowing

Pitfalls in the n-mode representation of vibrational potentials

Fantastical excited state optimized structures and where to find them

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

Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

Quantum chemical modeling of hydrogen binding in metal-organic frameworks: validation, insight, predictions and challenges

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

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

Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide–Water Binary Complex

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

Energy redistribution path tracing

Four Experiments on the Perception of Bar Charts

Automatic Selection of Partitioning Variables for Small Multiple Displays

Statistical Schema Learning with Occam's Razor

The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, electronic states in the adiabatic representation

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Quantum chemical modeling of hydrogen binding in metalorganic frameworks: validation, insight, predictions and challenges

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine

Arc Length-Based Aspect Ratio Selection

An Empirical Model of Slope Ratio Comparisons

An Extension of Wilkinson's Algorithm for Positioning Tick Labels on Axes

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