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The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

Accounts of chemical research, 2012-05, Vol.45 (5), p.683-695

2012

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Intriguing structural, bonding and reactivity features in some beryllium containing complexes

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (47), p.27476-27495

2020

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Noble gas encapsulated B40 cage

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (3), p.1953-1963

2018

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Exploring the nature of silicon-noble gas bonds in H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn)

International journal of molecular sciences, 2015-03, Vol.16 (3), p.6402-6418

2015

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Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au)

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (27), p.18491-18502

2018

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Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril

Journal of physical chemistry. C, 2016-07, Vol.120 (26), p.13911-13921

2016

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A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

Theoretical chemistry accounts, 2019-12, Vol.138 (12), p.1-9, Article 124

2019

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Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

Molecules (Basel, Switzerland), 2016-11, Vol.21 (11), p.1477-1477

2016

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Variation of the Electrophilicity Index along the Reaction Path

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-09, Vol.107 (36), p.7068-7072

2003

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Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10)

Frontiers in chemistry, 2019-07, Vol.7, p.485

2019

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A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

International journal of quantum chemistry, 2016-07, Vol.116 (13), p.1016-1024

2016

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Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride

ACS omega, 2018-12, Vol.3 (12), p.17199-17211

2018

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Editorial: "Changing the Perspective of the Noble Gas Reactivity"

Frontiers in chemistry, 2021-03, Vol.9, p.658318-658318

2021

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Encapsulation of Mg2 inside a C60 cage forms an electride

Journal of computational chemistry, 2020-06, Vol.41 (17), p.1645-1653

2020

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A theoretical investigation on boron-ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (38), p.21267-21277

2019

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Unprecedented Bonding Situation in Viable E2(NHBMe)2 (E=Be, Mg; NHBMe=(HCNMe)2B) Complexes: Neutral E2 Forms a Single E−E Covalent Bond

Angewandte Chemie International Edition, 2019-06, Vol.58 (25), p.8372-8377

International ed. in English, 2019

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Stabilization of Boron–Boron Triple Bonds by Mesoionic Carbenes

ACS omega, 2018-10, Vol.3 (10), p.13720-13730

2018

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On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-02, Vol.117 (8), p.1843-1852

2013

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Cucurbit[6]uril: A Possible Host for Noble Gas Atoms

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.10962-10974

2015

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Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2163-2171

2013

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Density functional theory for exploration of chemical reactivity: Successes and limitations

Journal of physical organic chemistry, 2023-12, Vol.36 (12), p.n/a

2023

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Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

Journal of computational chemistry, 2020-10, Vol.41 (28), p.2398-2405

2020

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Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (31), p.6751-6760

2019

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Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7391-7401

2018

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Donor-Acceptor vs Electron-Shared Bonding: Triatomic SinC3-n (n ≤ 3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-12, Vol.123 (50), p.10764-10771

2019

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The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

Intriguing structural, bonding and reactivity features in some beryllium containing complexes

Noble gas encapsulated B40 cage

Exploring the nature of silicon-noble gas bonds in H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn)

Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au)

Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril

A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

Variation of the Electrophilicity Index along the Reaction Path

Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10)

A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride

Editorial: "Changing the Perspective of the Noble Gas Reactivity"

Encapsulation of Mg2 inside a C60 cage forms an electride

A theoretical investigation on boron-ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide

Unprecedented Bonding Situation in Viable E2(NHBMe)2 (E=Be, Mg; NHBMe=(HCNMe)2B) Complexes: Neutral E2 Forms a Single E−E Covalent Bond

Stabilization of Boron–Boron Triple Bonds by Mesoionic Carbenes

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

Cucurbit[6]uril: A Possible Host for Noble Gas Atoms

Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

Density functional theory for exploration of chemical reactivity: Successes and limitations

Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)

Donor-Acceptor vs Electron-Shared Bonding: Triatomic SinC3-n (n ≤ 3) Clusters Stabilized by Cyclic Alkyl(amino) Carbene

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