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Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs

Journal of medicinal chemistry, 2020-02, Vol.63 (3), p.1002-1031

2020

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Reducing the Lipophilicity of Perfluoroalkyl Groups by CF2–F/CF2–Me or CF3/CH3 Exchange

Journal of medicinal chemistry, 2018-12, Vol.61 (23), p.10602-10618

2018

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Experimental and computational evidence of halogen bonds involving astatine

Nature chemistry, 2018-04, Vol.10 (4), p.428-434

2018

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Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose

Journal of organic chemistry, 2019-05, Vol.84 (9), p.5899-5906

2019

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The Diiodine Basicity Scale: Toward a General Halogen-Bond Basicity Scale

Chemistry : a European journal, 2011-09, Vol.17 (37), p.10431-10444

2011

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Delocalized relativistic effects, from the viewpoint of halogen bonding

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (7), p.464-474

2021

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The pK(BHX) database: toward a better understanding of hydrogen-bond basicity for medicinal chemists

Journal of medicinal chemistry, 2009-07, Vol.52 (14), p.4073-4086

2009

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Characterization of Steroids through Collision Cross Sections: Contribution of Quantum Chemistry Calculations

Analytical chemistry (Washington), 2020-04, Vol.92 (8), p.6034-6042

2020

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Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study

Journal of chemical information and modeling, 2016-02, Vol.56 (2), p.322-334

2016

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Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (49), p.13184-13193

2013

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On the Interplay between Charge‐Shift Bonding and Halogen Bonding

Chemphyschem, 2020-02, Vol.21 (3), p.240-250

2020

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The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Journal of medicinal chemistry, 2009-07, Vol.52 (14), p.4073-4086

2009

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Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu3PO Stabilized by Hydrogen Bonding

Chemistry : a European journal, 2020-03, Vol.26 (17), p.3713-3717

2020

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Antioxidant properties of catechin and its 3′O-α-glucoside: Insights from computational chemistry calculations

Computational and theoretical chemistry, 2024-06, Vol.1236, p.114608, Article 114608

2024

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Conformation and structural features of diuron and irgarol: Insights from quantum chemistry calculations

Computational and theoretical chemistry, 2022-10, Vol.1216, p.113844, Article 113844

2022

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An Overview of Lewis Basicity and Affinity Scales

Journal of chemical education, 2011-12, Vol.88 (12), p.1651-1657

2011

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A regioselective C7 bromination and C7 palladium-catalyzed Suzuki-Miyaura cross-coupling arylation of 4-substituted NH-free indazoles

RSC advances, 2021-02, Vol.11 (12), p.717-7114

2021

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Can Quantum-Mechanical Calculations Yield Reasonable Estimates of Hydrogen-Bonding Acceptor Strength? The Case of Hydrogen-Bonded Complexes of Methanol

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (47), p.13975-13985

2011

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Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds

CrystEngComm, 2013-01, Vol.15 (16), p.3212-3221

2013

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Relating Conformational Equilibria to Conformer‐Specific Lipophilicities: New Opportunities in Drug Discovery

Angewandte Chemie International Edition, 2022-02, Vol.61 (7), p.e202114862-n/a

International ed. in English, 2022

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Binding of Sulfoxaflor to Aplysia californica-AChBP: Computational Insights from Multiscale Approaches

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3755-3769

2019

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Minor Pyranonaphthoquinones from the Apothecia of the Lichen Ophioparma ventosa

Journal of natural products (Washington, D.C.), 2016-04, Vol.79 (4), p.1005-1011

2016

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Intramolecular OH center dot center dot center dot Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The gamma-Fluoropropanol Motif

Chemistry : a European journal, 2015-12, Vol.21 (49), p.17808-17816

2015

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New Insights on the Molecular Recognition of Imidacloprid with Aplysia californica AChBP: A Computational Study

The journal of physical chemistry. B, 2013-04, Vol.117 (15), p.3944-3953

2013

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Spin-orbit coupling as a probe to decipher halogen bonding

Physical chemistry chemical physics : PCCP, 2018-12, Vol.20 (47), p.29616-29624

2018

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Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs

Reducing the Lipophilicity of Perfluoroalkyl Groups by CF2–F/CF2–Me or CF3/CH3 Exchange

Experimental and computational evidence of halogen bonds involving astatine

Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose

The Diiodine Basicity Scale: Toward a General Halogen-Bond Basicity Scale

Delocalized relativistic effects, from the viewpoint of halogen bonding

The pK(BHX) database: toward a better understanding of hydrogen-bond basicity for medicinal chemists

Characterization of Steroids through Collision Cross Sections: Contribution of Quantum Chemistry Calculations

Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study

Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations

On the Interplay between Charge‐Shift Bonding and Halogen Bonding

The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Towards a Stronger Halogen Bond Involving Astatine: Unexpected Adduct with Bu3PO Stabilized by Hydrogen Bonding

Antioxidant properties of catechin and its 3′O-α-glucoside: Insights from computational chemistry calculations

Conformation and structural features of diuron and irgarol: Insights from quantum chemistry calculations

An Overview of Lewis Basicity and Affinity Scales

A regioselective C7 bromination and C7 palladium-catalyzed Suzuki-Miyaura cross-coupling arylation of 4-substituted NH-free indazoles

Can Quantum-Mechanical Calculations Yield Reasonable Estimates of Hydrogen-Bonding Acceptor Strength? The Case of Hydrogen-Bonded Complexes of Methanol

Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds

Relating Conformational Equilibria to Conformer‐Specific Lipophilicities: New Opportunities in Drug Discovery

Binding of Sulfoxaflor to Aplysia californica-AChBP: Computational Insights from Multiscale Approaches

Minor Pyranonaphthoquinones from the Apothecia of the Lichen Ophioparma ventosa

Intramolecular OH center dot center dot center dot Fluorine Hydrogen Bonding in Saturated, Acyclic Fluorohydrins: The gamma-Fluoropropanol Motif

New Insights on the Molecular Recognition of Imidacloprid with Aplysia californica AChBP: A Computational Study

Spin-orbit coupling as a probe to decipher halogen bonding

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