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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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Electrocatalytic and Photocatalytic Hydrogen Production in Aqueous Solution by a Molecular Cobalt Complex

Angewandte Chemie (International ed.), 2012-06, Vol.51 (24), p.5941-5944

International ed. in English, 2012

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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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Prediction of the reduction potential in transition‐metal containing complexes: How expensive? For what accuracy?

Journal of computational chemistry, 2017-10, Vol.38 (28), p.2430-2438

2017

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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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Phosphoryl Transfers of the Phospholipase D Superfamily: A Quantum Mechanical Theoretical Study

Journal of the American Chemical Society, 2013-09, Vol.135 (37), p.13764-13774

2013

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On the formation of phosphorous polycyclic aromatics hydrocarbons (PAPHs) in astrophysical environments

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (15), p.8015-8021

2019

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Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes

Organometallics, 2012-03, Vol.31 (5), p.1664-1672

2012

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Complex Organic Matter Synthesis on Siloxyl Radicals in the Presence of CO

Frontiers in chemistry, 2021-02, Vol.8, p.621898-621898

2021

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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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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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The Glycine N‑Methyltransferase Case Study: Another Challenge for QM-Cluster Models?

The journal of physical chemistry. B, 2023-11, Vol.127 (43), p.9282-9294

2023

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QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA

The journal of physical chemistry. B, 2021-04, Vol.125 (13), p.3296-3306

2021

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Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation

Inorganic chemistry, 2010-07, Vol.49 (13), p.6172-6187

2010

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Nitrile regio-synthesis by Ni centers on a siliceous surface: implications in prebiotic chemistry

Chemical communications (Cambridge, England), 2022-10, Vol.58 (82), p.11579-11582

2022

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Mechanism and Enantioselectivity of Dirhodium-Catalyzed Intramolecular C–H Amination of Sulfamate

Journal of organic chemistry, 2013-12, Vol.78 (24), p.12460-12468

2013

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Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation

Monthly notices of the Royal Astronomical Society, 2022-03, Vol.512 (2), p.1629-1638

2022

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A pseudopotential-based composite method: the relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd)

The Journal of chemical physics, 2011-12, Vol.135 (21), p.214103-214103

2011

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Dinuclear Zn(II) Complex Catalyzed Phosphodiester Cleavage Proceeds via a Concerted Mechanism: A Density Functional Theory Study

Journal of the American Chemical Society, 2011-03, Vol.133 (9), p.2904-2915

2011

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Astro-electrochemistry of NH3 clusters and ice: e− trapping, stability, and electron transfer

Monthly notices of the Royal Astronomical Society, 2024-05, Vol.530 (4), p.4961-4969

2024

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Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD‐peptidase

Journal of computational chemistry, 2020-07, Vol.41 (18), p.1685-1697

2020

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Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Enabling Science Support for Better Decision‐Making when Responding to Chemical Spills

Journal of environmental quality, 2016-09, Vol.45 (5), p.1490-1500

2016

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Theoretical study of the low-lying electronic states of iron hydride cation

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234304-234304

2019

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Metal–Ligand Synergistic Effects in the Complex Ni(η2‑TEMPO)2: Synthesis, Structures, and Reactivity

Inorganic chemistry, 2013-12, Vol.52 (24), p.13882-13893

2013

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Multireference Character for 3d Transition-Metal-Containing Molecules

Electrocatalytic and Photocatalytic Hydrogen Production in Aqueous Solution by a Molecular Cobalt Complex

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Prediction of the reduction potential in transition‐metal containing complexes: How expensive? For what accuracy?

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

Phosphoryl Transfers of the Phospholipase D Superfamily: A Quantum Mechanical Theoretical Study

On the formation of phosphorous polycyclic aromatics hydrocarbons (PAPHs) in astrophysical environments

Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes

Complex Organic Matter Synthesis on Siloxyl Radicals in the Presence of CO

Quantitative Computational Thermochemistry of Transition Metal Species

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

The Glycine N‑Methyltransferase Case Study: Another Challenge for QM-Cluster Models?

QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA

Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation

Nitrile regio-synthesis by Ni centers on a siliceous surface: implications in prebiotic chemistry

Mechanism and Enantioselectivity of Dirhodium-Catalyzed Intramolecular C–H Amination of Sulfamate

Siloxyl radical initiated HCN polymerization: computation of N-heterocycles formation and surface passivation

A pseudopotential-based composite method: the relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd)

Dinuclear Zn(II) Complex Catalyzed Phosphodiester Cleavage Proceeds via a Concerted Mechanism: A Density Functional Theory Study

Astro-electrochemistry of NH3 clusters and ice: e− trapping, stability, and electron transfer

Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD‐peptidase

Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

Enabling Science Support for Better Decision‐Making when Responding to Chemical Spills

Theoretical study of the low-lying electronic states of iron hydride cation

Metal–Ligand Synergistic Effects in the Complex Ni(η2‑TEMPO)2: Synthesis, Structures, and Reactivity

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