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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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Conceptual DFT : the chemical relevance of higher response functions

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (21), p.3028-3042

2008

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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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External fields in conceptual density functional theory

Journal of computational chemistry, 2023-01, Vol.44 (3), p.442-455

2023

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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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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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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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Conceptual density functional theory: status, prospects, issues

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

2020

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Do Diradicals Behave Like Radicals?

Chemical reviews, 2019-11, Vol.119 (21), p.11291-11351

2019

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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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Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

Journal of physical chemistry. C, 2015-11, Vol.119 (47), p.26390-26400

2015

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Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094103-094103

2015

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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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A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

The Journal of chemical physics, 2009-12, Vol.131 (22), p.224321-224321

2009

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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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Genomic Instability and Epigenetic Changes during Aging

International journal of molecular sciences, 2023-09, Vol.24 (18), p.14279

2023

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Conceptual Density Functional Theory

Chemical reviews, 2003-05, Vol.103 (5), p.1793-1874

2003

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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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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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Conceptual DFT: chemistry from the linear response function

Chemical Society reviews, 2014-07, Vol.43 (14), p.4989-58

2014

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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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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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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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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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Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (2), p.12959-12969

2017

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

Conceptual DFT : the chemical relevance of higher response functions

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

External fields in conceptual density functional theory

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

Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface

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

Conceptual density functional theory: status, prospects, issues

Do Diradicals Behave Like Radicals?

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

Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities

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

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

Enhancing the conductivity of molecular electronic devices

Genomic Instability and Epigenetic Changes during Aging

Conceptual Density Functional Theory

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

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

Conceptual DFT: chemistry from the linear response function

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

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

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

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

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites

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