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On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

The Journal of chemical physics, 2013-01, Vol.138 (2), p.024102-024102

2013

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On the Physical Nature of Halogen Bonds: A QTAIM Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8969-8980

2013

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Structure–Properties Relationships Involved in the Embrittlement of Epoxies

Polymers, 2022-11, Vol.14 (21), p.4685

2022

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Palladium-Catalyzed Synthesis of 3‑Trifluoromethyl-Substituted 1,3-Butadienes by Means of Directed C–H Bond Functionalization

Organic letters, 2017-04, Vol.19 (8), p.2106-2109

2017

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Enantiomeric differentiation of aromatic amino acids using traveling wave ion mobility-mass spectrometry

Chemical science (Cambridge), 2014-01, Vol.5 (8), p.3234-3239

2014

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On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states

Chemical physics letters, 2013-02, Vol.557, p.150-153

2013

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Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds

Molecules (Basel, Switzerland), 2021-10, Vol.26 (20), p.6218

2021

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Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction

Journal of computational chemistry, 2024-10, Vol.45 (27), p.2270-2283

2024

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Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14539-14550

2014

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A Unique (3+2) Annulation Reaction between Meldrum's Acid and Nitrones: Mechanistic Insight by ESI‐IMS‐MS and DFT Studies

Chemistry : a European journal, 2018-03, Vol.24 (16), p.4086-4093

2018

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On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations

Chemphyschem, 2017-10, Vol.18 (19), p.2675-2687

2017

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Investigation of Drug–Excipient Interactions in Biclotymol Amorphous Solid Dispersions

Molecular pharmaceutics, 2018-03, Vol.15 (3), p.1112-1125

2018

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Thermally Controlled Decarboxylative [4 + 2] Cycloaddition between Alkoxyoxazoles and Acrylic Acid: Expedient Access to 3‑Hydroxypyridines

Organic letters, 2013-05, Vol.15 (10), p.2530-2533

2013

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Experimental and theoretical insights on the thermal oxidation of epoxy-amine networks

Polymer degradation and stability, 2022-12, Vol.206, p.110188, Article 110188

2022

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On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms

Chemical physics letters, 2013-07, Vol.579, p.122-126

2013

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On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-06, Vol.115 (21), p.5505-5515

2011

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Electrophilicity Indices and Halogen Bonds: Some New Alternatives to the Molecular Electrostatic Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (10), p.2090-2101

2020

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Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

Theoretical chemistry accounts, 2016-05, Vol.135 (5), Article 124

2016

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Electron density Laplacian and halogen bonds

Theoretical chemistry accounts, 2015, Vol.134 (7), Article 90

2015

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Combined Chemical, Biological and Theoretical DFT-QTAIM Study of Potent Glycosidase Inhibitors Based on Quaternary Indolizinium Salts

European journal of organic chemistry, 2012-10, Vol.2012 (28), p.5498-5514

2012

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On the influence of dynamical effects on reactivity descriptors

Chemical physics letters, 2019-06, Vol.724, p.24-28

2019

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Ru(II)‐Catalyzed Hydroarylation of in situ Generated 3,3,3‐Trifluoro‐1‐propyne by C−H Bond Activation: A Facile and Practical Access to β‐Trifluoromethylstyrenes

Chemistry : a European journal, 2022-10, Vol.28 (55), p.e202201928-n/a

2022

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Quantifying electro/nucleophilicity by partitioning the dual descriptor

Journal of computational chemistry, 2015-04, Vol.36 (9), p.649-659

2015

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Photocatalyzed Cascade Hydrogen Atom Transfers for Assembly of Multi-Substituted α-SCF 3 and α-SCF 2 H Cyclopentanones

Angewandte Chemie International Edition, 2024-08, Vol.63 (34), p.e202407689

2024

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Predicting redox potentials by graph‐based machine learning methods

Journal of computational chemistry, 2024-10, Vol.45 (28), p.2383-2396

2024

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On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

On the Physical Nature of Halogen Bonds: A QTAIM Study

Structure–Properties Relationships Involved in the Embrittlement of Epoxies

Palladium-Catalyzed Synthesis of 3‑Trifluoromethyl-Substituted 1,3-Butadienes by Means of Directed C–H Bond Functionalization

Enantiomeric differentiation of aromatic amino acids using traveling wave ion mobility-mass spectrometry

On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states

Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds

Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

A Unique (3+2) Annulation Reaction between Meldrum's Acid and Nitrones: Mechanistic Insight by ESI‐IMS‐MS and DFT Studies

On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations

Investigation of Drug–Excipient Interactions in Biclotymol Amorphous Solid Dispersions

Thermally Controlled Decarboxylative [4 + 2] Cycloaddition between Alkoxyoxazoles and Acrylic Acid: Expedient Access to 3‑Hydroxypyridines

Experimental and theoretical insights on the thermal oxidation of epoxy-amine networks

On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms

On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties

Electrophilicity Indices and Halogen Bonds: Some New Alternatives to the Molecular Electrostatic Potential

Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

Electron density Laplacian and halogen bonds

Combined Chemical, Biological and Theoretical DFT-QTAIM Study of Potent Glycosidase Inhibitors Based on Quaternary Indolizinium Salts

On the influence of dynamical effects on reactivity descriptors

Ru(II)‐Catalyzed Hydroarylation of in situ Generated 3,3,3‐Trifluoro‐1‐propyne by C−H Bond Activation: A Facile and Practical Access to β‐Trifluoromethylstyrenes

Quantifying electro/nucleophilicity by partitioning the dual descriptor

Photocatalyzed Cascade Hydrogen Atom Transfers for Assembly of Multi-Substituted α-SCF 3 and α-SCF 2 H Cyclopentanones

Predicting redox potentials by graph‐based machine learning methods

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