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DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts

Biometals, 2024-10

2024

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Increasing Ligand Denticity and Stability for a Water Oxidation Electrocatalyst using P(V) as Connecting Element

ChemCatChem, 2024-06, Vol.16 (12), p.n/a

2024

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Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms

Nature communications, 2024-05, Vol.15 (1), p.3785-3785, Article 3785

2024

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Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach

Chemistry an international journal, 2023-07, Vol.5 (3), p.1535-1545

2023

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Chiral C2‐symmetric bis‐thioureas as enzyme mimics in enantioselective Michael addition

Chirality (New York, N.Y.), 2022-06, Vol.34 (6), p.877-886

2022

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Chiral C 2 -symmetric bis-thioureas as enzyme mimics in enantioselective Michael addition

Chirality (New York, N.Y.), 2022-06, Vol.34 (6), p.877-886

2022

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Enantiopure, luminescent, cyclometalated Ir() complexes with N-heterocyclic carbene-naphthalimide chromophore: design, vibrational circular dichroism and TD-DFT calculations

Dalton transactions : an international journal of inorganic chemistry, 2022-02, Vol.51 (7), p.275-2759

2022

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Kinetic Stability of Si2C5H2 Isomer with a Planar Tetracoordinate Carbon Atom

Chemistry an international journal, 2021-03, Vol.3 (1), p.13-27

2021

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Origins of High Kinetic (E)‑Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach

ACS catalysis, 2020-12, Vol.10 (24), p.15250-15258

2020

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Si2C5H2 isomers – search algorithms versus chemical intuition

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (10), p.5865-5872

2020

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Si 2 C 5 H 2 isomers - search algorithms versus chemical intuition

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (10), p.5865-5872

2020

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SiCH isomers - search algorithms chemical intuition

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (1), p.5865-5872

2020

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Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO 2 Reduction

Angewandte Chemie, 2020-03, Vol.132 (11), p.4602-4610

2020

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Tuning Internal Strain in Metal-Organic Frameworks via Vapor Phase Infiltration for CO 2 Reduction

Angewandte Chemie (International ed.), 2020-03, Vol.59 (11), p.4572-4580

2020

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Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO2 Reduction

Angewandte Chemie, 2020-03, Vol.132 (11), p.4602-4610

2020

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Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO2 Reduction

Angewandte Chemie (International ed.), 2020-03, Vol.59 (11), p.4572-4580

International ed. in English, 2020

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Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (5), p.987-1002

2020

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Theoretical Studies of SiC 4 H 2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (5), p.987-1002

2020

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Dynamic π‑Bonding of Imidazolyl Substituent in a Formally 16-Electron CpRu(κ2‑P,N)+ Catalyst Allows Dramatic Rate Increases in (E)‑Selective Monoisomerization of Alkenes

ACS catalysis, 2019-08, Vol.9 (8), p.7217-7231

2019

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N-N Torsion Angle in BINAM-Mono and Bis(Sulfonamide) Ligands and its Effect on the Catalytic Asymmetric Transfer Hydrogenation (ATH) of Aromatic Ketones

Journal of the Mexican Chemical Society, 2019-04, Vol.55 (1)

2019

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Unique Class of Enantiopure N‑Heterocyclic Carbene Half-Sandwich Iridium(III) Complexes with Stable Configurations: Probing Five-Membered versus Six-Membered Iridacycles

Inorganic chemistry, 2019-03, Vol.58 (5), p.2930-2933

2019

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Capturing a Square Planar Gold(III) Complex Inside a Platinum Nanocage: A Combined Experimental and Theoretical Study

Inorganic chemistry, 2019-03, Vol.58 (5), p.3189-3195

2019

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Electronic Modifications of Fluorescent Cytidine Analogues Control Photophysics and Fluorescent Responses to Base Stacking and Pairing

Chemistry : a European journal, 2019-01, Vol.25 (5), p.1249-1259

2019

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Capturing a Square Planar Gold(III) Complex Inside a Plati- num Nanocage: A Combined Experimental and Theoretical Study

Inorganic chemistry, 2019, Vol.58 (5), p.3189-3195

2019

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Catalyst versus Substrate Control of Forming (E)‑2-Alkenes from 1‑Alkenes Using Bifunctional Ruthenium Catalysts

Organic process research & development, 2018-12, Vol.22 (12), p.1672-1682

2018

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DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts

Increasing Ligand Denticity and Stability for a Water Oxidation Electrocatalyst using P(V) as Connecting Element

Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms

Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach

Chiral C2‐symmetric bis‐thioureas as enzyme mimics in enantioselective Michael addition

Chiral C 2 -symmetric bis-thioureas as enzyme mimics in enantioselective Michael addition

Enantiopure, luminescent, cyclometalated Ir() complexes with N-heterocyclic carbene-naphthalimide chromophore: design, vibrational circular dichroism and TD-DFT calculations

Kinetic Stability of Si2C5H2 Isomer with a Planar Tetracoordinate Carbon Atom

Origins of High Kinetic (E)‑Selectivity in Alkene Isomerization by a CpRu(PN) Catalyst: a Combined Experimental and Computational Approach

Si2C5H2 isomers – search algorithms versus chemical intuition

Si 2 C 5 H 2 isomers - search algorithms versus chemical intuition

SiCH isomers - search algorithms chemical intuition

Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO 2 Reduction

Tuning Internal Strain in Metal-Organic Frameworks via Vapor Phase Infiltration for CO 2 Reduction

Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO2 Reduction

Tuning Internal Strain in Metal–Organic Frameworks via Vapor Phase Infiltration for CO2 Reduction

Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory

Theoretical Studies of SiC 4 H 2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory

Dynamic π‑Bonding of Imidazolyl Substituent in a Formally 16-Electron CpRu(κ2‑P,N)+ Catalyst Allows Dramatic Rate Increases in (E)‑Selective Monoisomerization of Alkenes

N-N Torsion Angle in BINAM-Mono and Bis(Sulfonamide) Ligands and its Effect on the Catalytic Asymmetric Transfer Hydrogenation (ATH) of Aromatic Ketones

Unique Class of Enantiopure N‑Heterocyclic Carbene Half-Sandwich Iridium(III) Complexes with Stable Configurations: Probing Five-Membered versus Six-Membered Iridacycles

Capturing a Square Planar Gold(III) Complex Inside a Platinum Nanocage: A Combined Experimental and Theoretical Study

Electronic Modifications of Fluorescent Cytidine Analogues Control Photophysics and Fluorescent Responses to Base Stacking and Pairing

Capturing a Square Planar Gold(III) Complex Inside a Plati- num Nanocage: A Combined Experimental and Theoretical Study

Catalyst versus Substrate Control of Forming (E)‑2-Alkenes from 1‑Alkenes Using Bifunctional Ruthenium Catalysts

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