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Chemical Reactivity in Confined Systems: Theory, Modelling and Applications

1, 2021

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On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms

Molecules (Basel, Switzerland), 2023-04, Vol.28 (7), p.3253

2023

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Metal-metal bonds with unusual oxidation states in early s-block elements: A computational perspective

Polyhedron, 2023-11, Vol.245, p.116661, Article 116661

2023

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Electron Density: Concepts, Computation and DFT Applications

1, 2024

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A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective

Theoretical chemistry accounts, 2023-02, Vol.142 (2), Article 18

2023

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Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?

Molecules (Basel, Switzerland), 2022-12, Vol.27 (24), p.8683

2022

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Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions

Journal of molecular modeling, 2024-07, Vol.30 (7), p.198, Article 198

2024

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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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Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study

Theoretical chemistry accounts, 2020-12, Vol.139 (12), Article 183

2020

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Superhalogens and Superalkalis: Bonding, Reactivity, Dynamics and Applications

1, 2024

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A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms

Journal of mathematical chemistry, 2023-09, Vol.61 (8), p.1717-1725

2023

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Three coordinated first row-transition metal complexes, [M{N(SiMe3)2}3]−1/0: Structure, bonding, and magnetic properties

Polyhedron, 2024-07, Vol.256, p.116990, Article 116990

2024

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Aromatic Clusters and Hydrogen Storage

Energies (Basel), 2023-03, Vol.16 (6), p.2833

2023

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Ring Expansion of Donor–Acceptor Cyclopropane via Substituent Controlled Selective N‑Transfer of Oxaziridine: Synthetic and Mechanistic Insights

Organic letters, 2016-10, Vol.18 (19), p.4940-4943

2016

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Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation

Theoretical chemistry accounts, 2023-04, Vol.142 (4), Article 34

2023

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Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)

Structural chemistry, 2021-12, Vol.32 (6), p.2107-2114

2021

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Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs

Structural chemistry, 2022-12, Vol.33 (6), p.1853-1865

2022

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Structure and Bonding in Planar Hypercoordinate Carbon Compounds

Chemistry an international journal, 2022-12, Vol.4 (4), p.1723-1756

2022

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Superhalogens, Superalkalis and Supersalts: Bonding, Reactivity, Dynamics and Applications

First edition., 2024

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Systems and Processes in Thermodynamics

Resonance, 2024-03, Vol.29 (3), p.321-342

2024

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Activation of Small Molecules and Hydrogenation of CO2 Catalyzed by Frustrated Lewis Pairs

Catalysts, 2022-02, Vol.12 (2), p.201

2022

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Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki–Miyaura and Metal-Cluster Mediated Reactions

Molecules (Basel, Switzerland), 2023-08, Vol.28 (16), p.6169

2023

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In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon

Atoms, 2021-09, Vol.9 (3), p.65

2021

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How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

Molecules (Basel, Switzerland), 2019-08, Vol.24 (16), p.2933

2019

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Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

Frontiers in chemistry, 2021-03, Vol.9, p.638581-638581

2021

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Chemical Reactivity in Confined Systems: Theory, Modelling and Applications

On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms

Metal-metal bonds with unusual oxidation states in early s-block elements: A computational perspective

Electron Density: Concepts, Computation and DFT Applications

A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective

Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?

Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions

Conceptual density functional theory: status, prospects, issues

Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study

Superhalogens and Superalkalis: Bonding, Reactivity, Dynamics and Applications

A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms

Three coordinated first row-transition metal complexes, [M{N(SiMe3)2}3]−1/0: Structure, bonding, and magnetic properties

Aromatic Clusters and Hydrogen Storage

Ring Expansion of Donor–Acceptor Cyclopropane via Substituent Controlled Selective N‑Transfer of Oxaziridine: Synthetic and Mechanistic Insights

Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation

Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)

Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs

Structure and Bonding in Planar Hypercoordinate Carbon Compounds

Superhalogens, Superalkalis and Supersalts: Bonding, Reactivity, Dynamics and Applications

Systems and Processes in Thermodynamics

Activation of Small Molecules and Hydrogenation of CO2 Catalyzed by Frustrated Lewis Pairs

Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki–Miyaura and Metal-Cluster Mediated Reactions

In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

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