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KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results

Journal of computational chemistry, 2014-01, Vol.35 (1), p.82-93

2014

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New Way for Probing Bond Strength

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (9), p.1850-1860

2020

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Atomic Decomposition Scheme of Noncovalent Interactions Applied to Host–Guest Assemblies

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.268-278

2020

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New insight into atomic-level interpretation of interactions in molecules and reacting systems

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (16), p.11398-1149

2023

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Novel approach to accurately predict bond strength and ligand lability in platinum-based anticancer drugs

Dalton transactions : an international journal of inorganic chemistry, 2020-09, Vol.49 (36), p.12632-12642

2020

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Toward Efficient and Stereoselective Aromatic and Dearomative Cope Rearrangements: Experimental and Theoretical Investigations of α‐Allyl‐α’‐Aromatic γ‐Lactone Derivatives

Chemistry : a European journal, 2024-04, Vol.30 (21), p.e202304138-n/a

2024

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A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.795-809

2021

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Mechanistic insights into Smiles rearrangement. Focus on π-π stacking interactions along the radical cascade

Organic & biomolecular chemistry, 2020-09, Vol.18 (35), p.684-6848

2020

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The stimulating adventure of KRN 7000

Organic & biomolecular chemistry, 2011-05, Vol.9 (9), p.3080-3104

2011

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Switching invariant natural killer T (iNKT) cell response from anticancerous to anti-inflammatory effect: molecular bases

Journal of medicinal chemistry, 2014-07, Vol.57 (13), p.5489-5508

2014

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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (27), p.17928-17936

2017

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New Water‐Soluble Au(III) Complexes with Xyloside‐Based Ligands: Synthesis, Structural Characterization, Solution Studies and Catalytic Evaluation

European journal of inorganic chemistry, 2023-03, Vol.26 (9), p.n/a

2023

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Influence of Lewis acids on the symmetric SN2 reaction

Theoretical chemistry accounts, 2023-08, Vol.142 (8), Article 81

2023

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Synthesis and biological evaluation of pyridazinone derivatives as potential anti-inflammatory agents

European journal of medicinal chemistry, 2018-02, Vol.146, p.139-146

2018

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Development of the first model of a phosphorylated, ATP/Mg 2+ -containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (46), p.31177-31185

2017

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Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo‐1,5‐dichalcogenocines

ChemPlusChem (Weinheim, Germany), 2022-04, Vol.87 (4), p.e202100518-n/a

2022

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The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Chemphyschem, 2018-03, Vol.19 (6), p.724-735

2018

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Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design

Physical chemistry chemical physics : PCCP, 2017-01, Vol.19 (46), p.31177-31185

2017

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Pyridazinone derivatives as potential anti-inflammatory agents: synthesis and biological evaluation as PDE4 inhibitors

RSC medicinal chemistry, 2021-04, Vol.12 (4), p.584-592

2021

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Molecular dynamics simulation study on the interaction of KRN 7000 and three analogues with human CD1d

Tetrahedron, 2008-09, Vol.64 (40), p.9480-9489

2008

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Direct minimization: Alternative to the traditional L2 norm to derive partial atomic charges

Computational and theoretical chemistry, 2015-12, Vol.1074, p.50-57

2015

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Relationships between Th1 or Th2 iNKT Cell Activity and Structures of CD1d-Antigen Complexes: Meta-analysis of CD1d-Glycolipids Dynamics Simulations: e1003902

PLoS computational biology, 2014-11, Vol.10 (11)

2014

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Molecular properties affecting the adsorption coefficient of pesticides from various chemical families

Environmental science and pollution research international, 2014, Vol.21 (16), p.9727-9741

2014

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Addition of Vindoline to p -Benzoquinone: Regiochemistry, Stereochemistry and Symmetry Considerations

Molecules (Basel, Switzerland), 2021-10, Vol.26 (21), p.6395

2021

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The first organized GLEN meeting (GlycoLipid European Network)

Comptes rendus. Chimie, 2012, Vol.15 (1), p.1-2

2012

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KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results

New Way for Probing Bond Strength

Atomic Decomposition Scheme of Noncovalent Interactions Applied to Host–Guest Assemblies

New insight into atomic-level interpretation of interactions in molecules and reacting systems

Novel approach to accurately predict bond strength and ligand lability in platinum-based anticancer drugs

Toward Efficient and Stereoselective Aromatic and Dearomative Cope Rearrangements: Experimental and Theoretical Investigations of α‐Allyl‐α’‐Aromatic γ‐Lactone Derivatives

A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach

Mechanistic insights into Smiles rearrangement. Focus on π-π stacking interactions along the radical cascade

The stimulating adventure of KRN 7000

Switching invariant natural killer T (iNKT) cell response from anticancerous to anti-inflammatory effect: molecular bases

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

New Water‐Soluble Au(III) Complexes with Xyloside‐Based Ligands: Synthesis, Structural Characterization, Solution Studies and Catalytic Evaluation

Influence of Lewis acids on the symmetric SN2 reaction

Synthesis and biological evaluation of pyridazinone derivatives as potential anti-inflammatory agents

Development of the first model of a phosphorylated, ATP/Mg 2+ -containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design

Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo‐1,5‐dichalcogenocines

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design

Pyridazinone derivatives as potential anti-inflammatory agents: synthesis and biological evaluation as PDE4 inhibitors

Molecular dynamics simulation study on the interaction of KRN 7000 and three analogues with human CD1d

Direct minimization: Alternative to the traditional L2 norm to derive partial atomic charges

Relationships between Th1 or Th2 iNKT Cell Activity and Structures of CD1d-Antigen Complexes: Meta-analysis of CD1d-Glycolipids Dynamics Simulations: e1003902

Molecular properties affecting the adsorption coefficient of pesticides from various chemical families

Addition of Vindoline to p -Benzoquinone: Regiochemistry, Stereochemistry and Symmetry Considerations

The first organized GLEN meeting (GlycoLipid European Network)

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