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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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Conceptual Density Functional Theory

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

2003

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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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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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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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Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands

Chemical science (Cambridge), 2015-07, Vol.6 (7), p.4109-4117

2015

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On the applicability of local softness and hardness

Physical chemistry chemical physics : PCCP, 2010-02, Vol.12 (5), p.1072-1080

2010

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Exploring the structure-aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (28), p.14396-14407

2014

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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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Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms

Chemical science (Cambridge), 2022-08, Vol.13 (32), p.9329-935

2022

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The relation between delocalization, long bond order structure count and transmission: An application to molecular wires

Chemical physics letters, 2015-06, Vol.630, p.51-56

2015

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Understanding the molecular switching properties of octaphyrins

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (17), p.11885-11900

2016

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Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

Journal of computational chemistry, 2002-09, Vol.23 (12), p.1198-1209

2002

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A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites

Journal of molecular modeling, 2017-02, Vol.23 (2), p.43-14, Article 43

2017

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Chemical Reactivity as Described by Quantum Chemical Methods

International journal of molecular sciences, 2002-04, Vol.3 (4), p.276-309

2002

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Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory

The Journal of chemical physics, 2010-10, Vol.133 (14), p.144105-144105

2010

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A new approach to local hardness

Physical chemistry chemical physics : PCCP, 2011-09, Vol.13 (33), p.15003-15015

2011

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Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

The Journal of chemical physics, 2014-05, Vol.140 (18), p.184105-184105

2014

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Relative hardness as a measure of aromaticity

Physical chemistry chemical physics : PCCP, 2004, Vol.6 (2), p.242-248

2004

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Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.1442-14434

2014

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HSAB principle: Applications of its global and local forms in organic chemistry

International journal of quantum chemistry, 2000, Vol.80 (2), p.227-235

2000

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Interstellar condensed (icy) amino acids and precursors: theoretical absorption and circular dichroism under UV and soft X-ray irradiation

Monthly notices of the Royal Astronomical Society, 2014-05, Vol.440 (1), p.494-503

2014

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Defining statistical relative complexity measure: Application to diversity in atoms

Physics letters. A, 2011-10, Vol.375 (44), p.3829-3833

2011

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MON-P141: Protein Provision Versus Protein Consumption of Self-Selected Hospital Meals: An Observational Study Measuring Food Intake in Older Patients

Clinical nutrition (Edinburgh, Scotland), 2016-09, Vol.35, p.S205-S205

2016

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Dual descriptors within the framework of spin-polarized density functional theory

The Journal of chemical physics, 2008-08, Vol.129 (6), p.064117-064117

2008

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Conceptual DFT : the chemical relevance of higher response functions

Conceptual Density Functional Theory

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

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

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

Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands

On the applicability of local softness and hardness

Exploring the structure-aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT

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

Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms

The relation between delocalization, long bond order structure count and transmission: An application to molecular wires

Understanding the molecular switching properties of octaphyrins

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites

Chemical Reactivity as Described by Quantum Chemical Methods

Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory

A new approach to local hardness

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

Relative hardness as a measure of aromaticity

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

HSAB principle: Applications of its global and local forms in organic chemistry

Interstellar condensed (icy) amino acids and precursors: theoretical absorption and circular dichroism under UV and soft X-ray irradiation

Defining statistical relative complexity measure: Application to diversity in atoms

MON-P141: Protein Provision Versus Protein Consumption of Self-Selected Hospital Meals: An Observational Study Measuring Food Intake in Older Patients

Dual descriptors within the framework of spin-polarized density functional theory

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