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Modeling Heterogeneous Catalysis and Electrocatalysis

Chemphyschem, 2024-08, Vol.25 (15), p.e202400507-n/a

2024

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Linear free energy relationships for transition metal chemistry: case study of CH activation with copper-oxygen complexes

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (14), p.7155-7159

2020

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Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Journal of physical chemistry. C, 2015-01, Vol.119 (4), p.1840-1850

2015

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A computational study of the mechanism of chloroalkane dechlorination with Rh() complexes

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.3518-3522

2022

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A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes

Catalysis science & technology, 2023-01, Vol.13 (2), p.342-351

2023

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The Hydrogen Evolution Activity of BaZrS3, BaTiS3, and BaVS3 Chalcogenide Perovskites

Chemphyschem, 2024-07, Vol.25 (13), p.e202300953

2024

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Heterobimetallic complexes of IrM (M = Fe, Co, and Ni) core and bridging 2-(diphenylphosphino)pyridine: electronic structure and electrochemical behavior

Dalton transactions : an international journal of inorganic chemistry, 2020-08, Vol.49 (3), p.159-1515

2020

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Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset

Physical review. B, 2019-07, Vol.100 (3), p.035439, Article 035439

2019

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Perspective and challenges in electrochemical approaches for reactive CO2 separations

iScience, 2021-12, Vol.24 (12), p.103422-103422, Article 103422

2021

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Site-Sensitivity of CO Oxidation Kinetics Catalyzed by Atomically Dispersed Pt1/TiO2

Journal of physical chemistry. C, 2024-06, Vol.128 (24), p.9948-9961

2024

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Photoredox Chemistry with Organic Catalysts: Role of Computational Methods

ACS omega, 2021-12, Vol.6 (49), p.33253-33264

2021

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Controlling selectivity for dechlorination of poly(vinyl chloride) with (xantphos)RhCl

Materials horizons, 2023-06, Vol.1 (6), p.247-252

2023

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CO Oxidation with Atomically Dispersed Catalysts: Insights from the Energetic Span Model

ACS catalysis, 2022-02, Vol.12 (3), p.2064-2076

2022

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A framework for constructing linear free energy relationships to design molecular transition metal catalysts

Physical chemistry chemical physics : PCCP, 2021-07, Vol.23 (29), p.15543-15556

2021

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Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

The Journal of chemical physics, 2023-08, Vol.159 (6)

2023

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Matrix Approximation With Side Information: When Column Sampling Is Enough

IEEE transactions on signal processing, 2024, Vol.72, p.2276-2291

2024

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Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-11, Vol.126 (43), p.7795-7805

2022

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Computational strategies to probe CH activation in dioxo-dicopper complexes

Physical chemistry chemical physics : PCCP, 2018-10, Vol.20 (40), p.25602-25614

2018

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Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study

The Journal of chemical physics, 2021-06, Vol.154 (23), p.234709-234709

2021

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SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

Journal of physical chemistry. C, 2017-09, Vol.121 (36), p.19807-19815

2017

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Correction to “Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character”

Journal of chemical theory and computation, 2024-06, Vol.20 (12), p.5381-5381

2024

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Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character

Journal of chemical theory and computation, 2024-03, Vol.20 (6), p.2520-2537

2024

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A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054122-054122

2020

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Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

Journal of chemical theory and computation, 2022-07, Vol.18 (7), p.4327-4341

2022

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Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts

Chemical science (Cambridge), 2020-11, Vol.12 (4), p.1398-1414

2020

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Modeling Heterogeneous Catalysis and Electrocatalysis

Linear free energy relationships for transition metal chemistry: case study of CH activation with copper-oxygen complexes

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

A computational study of the mechanism of chloroalkane dechlorination with Rh() complexes

A computational mechanistic study of CH hydroxylation with mononuclear copper-oxygen complexes

The Hydrogen Evolution Activity of BaZrS3, BaTiS3, and BaVS3 Chalcogenide Perovskites

Heterobimetallic complexes of IrM (M = Fe, Co, and Ni) core and bridging 2-(diphenylphosphino)pyridine: electronic structure and electrochemical behavior

Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset

Perspective and challenges in electrochemical approaches for reactive CO2 separations

Site-Sensitivity of CO Oxidation Kinetics Catalyzed by Atomically Dispersed Pt1/TiO2

Photoredox Chemistry with Organic Catalysts: Role of Computational Methods

Controlling selectivity for dechlorination of poly(vinyl chloride) with (xantphos)RhCl

CO Oxidation with Atomically Dispersed Catalysts: Insights from the Energetic Span Model

A framework for constructing linear free energy relationships to design molecular transition metal catalysts

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Matrix Approximation With Side Information: When Column Sampling Is Enough

Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry

Computational strategies to probe CH activation in dioxo-dicopper complexes

Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

Correction to “Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character”

Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character

A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions

Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts

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