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Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

Journal of the American Chemical Society, 2019-06, Vol.141 (24), p.9719-9730

2019

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Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

Journal of the American Chemical Society, 2018-01, Vol.140 (4), p.1313-1326

2018

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A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum Mechanics

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.11014-11026

2016

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Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

Journal of physical chemistry. C, 2019-03, Vol.123 (12), p.7318-7335

2019

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Enhancing the conductivity of molecular electronic devices

The Journal of chemical physics, 2017-03, Vol.146 (9)

2017

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Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices

Journal of physical chemistry. C, 2018-02, Vol.122 (6), p.3194-3200

2018

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From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study

Chemistry : a European journal, 2015-11, Vol.21 (47), p.16917-16928

2015

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Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures

Angewandte Chemie (International ed.), 2010-07, Vol.49 (32), p.5468-5471

2010

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Topology Switching in [32]Heptaphyrins Controlled by Solvent, Protonation, and meso Substituents

Chemistry : a European journal, 2013-01, Vol.19 (5), p.1617-1628

2013

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Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through‐Bond Transmission Paths

Chemphyschem, 2017-11, Vol.18 (21), p.3012-3022

2017

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Viability of Möbius Topologies in [26]- and [28]Hexaphyrins

Chemistry : a European journal, 2012-08, Vol.18 (35), p.10916-10928

2012

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Bonding in Heavier Group 14 Zero‐Valent Complexes—A Combined Maximum Probability Domain and Valence Bond Theory Approach

Chemistry : a European journal, 2017-10, Vol.23 (58), p.14604-14613

2017

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Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density

Chemistry : a European journal, 2007-01, Vol.13 (29), p.8240-8247

2007

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Metalated Hexaphyrins: From Understanding to Rational Design

Chemistry : a European journal, 2015-12, Vol.21 (49), p.17631-17638

2015

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The spin polarized linear response from density functional theory: theory and application to atoms

The Journal of chemical physics, 2014-11, Vol.141 (18), p.184107-184107

2014

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Conceptual density functional theory: status, prospects, issues

Theoretical chemistry accounts, 2020-02, Vol.139 (2), Article 36

2020

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Properties of the density functional response kernels and its implications on chemistry

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114102-114102

2022

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Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements

Chemistry : a European journal, 2016-04, Vol.22 (16), p.5620-5628

2016

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The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds

Theoretical chemistry accounts, 2024, Vol.143 (1), Article 3

2024

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Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment

The Journal of chemical physics, 2024-02, Vol.160 (6)

2024

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Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices

Chemistry : a European journal, 2013-01, Vol.19 (2), p.519-530

2013

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Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface

Journal of physical chemistry. C, 2019-07, Vol.123 (28), p.17343-17352

2019

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Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes

Angewandte Chemie International Edition, 2019-07, Vol.58 (27), p.9239-9243

International ed. in English, 2019

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Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges

The Journal of chemical physics, 2022-12, Vol.157 (21), p.214106-214106

2022

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Conceptual Insights into DFT Spin‐State Energetics of Octahedral Transition‐Metal Complexes through a Density Difference Analysis

Chemistry : a European journal, 2018-04, Vol.24 (20), p.5281-5292

2018

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Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum Mechanics

Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

Enhancing the conductivity of molecular electronic devices

Captodative Substitution: A Strategy for Enhancing the Conductivity of Molecular Electronic Devices

From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study

Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures

Topology Switching in [32]Heptaphyrins Controlled by Solvent, Protonation, and meso Substituents

Exploring Electrical Currents through Nanographenes: Visualization and Tuning of the through‐Bond Transmission Paths

Viability of Möbius Topologies in [26]- and [28]Hexaphyrins

Bonding in Heavier Group 14 Zero‐Valent Complexes—A Combined Maximum Probability Domain and Valence Bond Theory Approach

Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density

Metalated Hexaphyrins: From Understanding to Rational Design

The spin polarized linear response from density functional theory: theory and application to atoms

Conceptual density functional theory: status, prospects, issues

Properties of the density functional response kernels and its implications on chemistry

Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements

The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds

Combining extrapolated electron localization functions and Berlin’s binding functions for the prediction of dissociative electron attachment

Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices

Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface

Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes

Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges

Conceptual Insights into DFT Spin‐State Energetics of Octahedral Transition‐Metal Complexes through a Density Difference Analysis

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