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Multireference Character for 4d Transition Metal-Containing Molecules

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5865-5872

2015

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Multireference Character for 3d Transition-Metal-Containing Molecules

Journal of chemical theory and computation, 2012-02, Vol.8 (2), p.460-468

2012

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Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

Journal of computational chemistry, 2012-11, Vol.33 (30), p.2380-2387

2012

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Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.3939-3946

2013

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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (2), p.870-885

2012

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Electron Transfer Studies of High Potential Zinc Porphyrin–Fullerene Supramolecular Dyads

Journal of physical chemistry. C, 2014-02, Vol.118 (8), p.3994-4006

2014

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High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

The Journal of chemical physics, 2008-03, Vol.128 (11), p.114111-114111-15

2008

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Spin trapping and flipping in FeCO through relativistic electron dynamics

Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (14), p.7265-7271

2019

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Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

Environmental science & technology, 2022-06, Vol.56 (12), p.8043-8052

2022

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The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods

The Journal of chemical physics, 2006-03, Vol.124 (11), p.114104-114104

2006

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High-Potential Perfluorinated Phthalocyanine-Fullerene Dyads for Generation of High-Energy Charge-Separated States: Formation and Photoinduced Electron-Transfer Studies

Chemphyschem, 2014-08, Vol.15 (12), p.2462-2472

2014

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Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4102-4111

2012

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Low valency in lanthanides: a theoretical study of NdF and LuF

The Journal of chemical physics, 2014-06, Vol.140 (22), p.224314-224314

2014

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Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (26), p.6867-6874

2015

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Chemical synthesis of human syndecan-4 glycopeptide bearing O-, N-sulfation and multiple aspartic acids for probing impacts of the glycan chain and the core peptide on biological functions

Chemical science (Cambridge), 2020-05, Vol.11 (25), p.6393-644

2020

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Charge Stabilization in High-Potential Zinc Porphyrin-Fullerene via Axial Ligation of Tetrathiafulvalene

Journal of physical chemistry. C, 2018-06, Vol.122 (25), p.13636-13647

2018

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Quantitative Computational Thermochemistry of Transition Metal Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-11, Vol.111 (44), p.11269-11277

2007

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Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4907-4913

2017

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Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-11, Vol.111 (44), p.11383-11393

2007

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Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species

Frontiers in chemistry, 2023-04, Vol.11, p.1152500-1152500

2023

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Explicitly Correlated Methods within the ccCA Methodology

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1402-1407

2013

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Binding of Per- and Polyfluoro-alkyl Substances to Peroxisome Proliferator-Activated Receptor Gamma

ACS omega, 2021-06, Vol.6 (23), p.15103-15114

2021

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Per- and Polyfluoroalkyl (PFAS) Disruption of Thyroid Hormone Synthesis

ACS omega, 2024-09, Vol.9 (38), p.39554-39563

2024

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CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

Journal of physical chemistry. C, 2012-03, Vol.116 (9), p.5681-5688

2012

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First-principle study of structure and stability of nickel carbides

Journal of physics. Condensed matter, 2010-11, Vol.22 (44), p.445503-445503

2010

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Multireference Character for 4d Transition Metal-Containing Molecules

Multireference Character for 3d Transition-Metal-Containing Molecules

Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Electron Transfer Studies of High Potential Zinc Porphyrin–Fullerene Supramolecular Dyads

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

Spin trapping and flipping in FeCO through relativistic electron dynamics

Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods

High-Potential Perfluorinated Phthalocyanine-Fullerene Dyads for Generation of High-Energy Charge-Separated States: Formation and Photoinduced Electron-Transfer Studies

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

Low valency in lanthanides: a theoretical study of NdF and LuF

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

Chemical synthesis of human syndecan-4 glycopeptide bearing O-, N-sulfation and multiple aspartic acids for probing impacts of the glycan chain and the core peptide on biological functions

Charge Stabilization in High-Potential Zinc Porphyrin-Fullerene via Axial Ligation of Tetrathiafulvalene

Quantitative Computational Thermochemistry of Transition Metal Species

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton

Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species

Explicitly Correlated Methods within the ccCA Methodology

Binding of Per- and Polyfluoro-alkyl Substances to Peroxisome Proliferator-Activated Receptor Gamma

Per- and Polyfluoroalkyl (PFAS) Disruption of Thyroid Hormone Synthesis

CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis

First-principle study of structure and stability of nickel carbides

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