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Noble Gas-Silicon Cations: Theoretical Insights into the Nature of the Bond

Molecules (Basel, Switzerland), 2022-07, Vol.27 (14), p.4592

2022

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On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

Molecules (Basel, Switzerland), 2021-03, Vol.26 (5), p.1305

2021

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Concerning the Role of σ-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands

Molecules (Basel, Switzerland), 2021-07, Vol.26 (15), p.4477

2021

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How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly

Molecules (Basel, Switzerland), 2022-09, Vol.27 (17), p.5635

2022

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Benchmarking Plane Waves Quantum Mechanical Calculations of Iron(II) Tris(2,2′-bipyridine) Complex by X-ray Absorption Spectroscopy

Condensed matter, 2022-03, Vol.7 (1), p.16

2022

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Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

International journal of molecular sciences, 2021-05, Vol.22 (11), p.5464

2021

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Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (6), p.2342-2349

2011

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Structural and dynamical effects induced by the anticancer drug topotecan on the human topoisomerase I - DNA complex

PloS one, 2010-06, Vol.5 (6), p.e10934

2010

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Photoabsorption spectra of a natural polyphenol compound for therapeutic applications: the protocatechuic acid in dilute water solution at room temperature

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (15), p.3859-3863

2010

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Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

Structural dynamics (Melville, N.Y.), 2018-09, Vol.5 (5), p.054101-054101

2018

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A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions

Chemical physics letters, 2023-10, Vol.829, p.140758, Article 140758

2023

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Solvent dependency of the UV-Vis spectrum of indenoisoquinolines: role of keto-oxygens as polarity interaction probes

PloS one, 2013-09, Vol.8 (9), p.e73881

2013

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Noble-gas compounds: A general procedure of bonding analysis

The Journal of chemical physics, 2022-01, Vol.156 (1), p.014104-014104

2022

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Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character

Chemical physics letters, 2023-05, Vol.819, p.140443, Article 140443

2023

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Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+ Aqueous Solutions: An X-ray Absorption Fine Structure and Molecular Dynamics Study

Journal of the American Chemical Society, 2002-03, Vol.124 (9), p.1958-1967

2002

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Effect of oxygen impurities on a caesium-covered Mo(001) surface

Chemical physics, 2023-01, Vol.565, p.111741, Article 111741

2023

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Computational Exploration of the Synergistic Anticancer Effect of a Multi-Action Ru(II)–Pt(IV) Conjugate

Inorganic chemistry, 2022-08, Vol.61 (32), p.12903-12912

2022

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Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces

Chemical physics letters, 2021-06, Vol.773, p.138603, Article 138603

2021

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A computational study of a light-driven artificial device: a third generation rotational photo-molecular motor in dilute solutions

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (6), p.5399-547

2024

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On the conformational shaping of a visible light-driven molecular motor based on barbituric acid in solvents of increasing polarity

Chemical physics letters, 2024-05, Vol.842, p.141205, Article 141205

2024

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Evidence of superoxide-like CsO2 formation on a cesiated model surface

Applied surface science, 2020-12, Vol.534, p.147579, Article 147579

2020

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Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character

Chemical physics letters, 2024-01, Vol.834, p.140985, Article 140985

2024

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From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on σ-hole effects in non-covalent interactions

Chemical physics letters, 2021-04, Vol.768, p.138402, Article 138402

2021

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On the supramolecular interactions into a pH- and Metal-Actuated Molecular Shuttle: some insights from QTAIM modeling

Chemphyschem, 2024-08, p.e202400603

2024

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Optical and supramolecular properties of cyclometalated palladium nanostructures with tumor targeting properties in living mice: a quantum mechanics interpretation

Chemphyschem, 2024-07, p.e202400420

2024

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Noble Gas-Silicon Cations: Theoretical Insights into the Nature of the Bond

On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character

Concerning the Role of σ-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands

How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly

Benchmarking Plane Waves Quantum Mechanical Calculations of Iron(II) Tris(2,2′-bipyridine) Complex by X-ray Absorption Spectroscopy

Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments

Structural and dynamical effects induced by the anticancer drug topotecan on the human topoisomerase I - DNA complex

Photoabsorption spectra of a natural polyphenol compound for therapeutic applications: the protocatechuic acid in dilute water solution at room temperature

Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions

Solvent dependency of the UV-Vis spectrum of indenoisoquinolines: role of keto-oxygens as polarity interaction probes

Noble-gas compounds: A general procedure of bonding analysis

Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character

Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+ Aqueous Solutions: An X-ray Absorption Fine Structure and Molecular Dynamics Study

Effect of oxygen impurities on a caesium-covered Mo(001) surface

Computational Exploration of the Synergistic Anticancer Effect of a Multi-Action Ru(II)–Pt(IV) Conjugate

Dispersion energy effects on oxygen interaction with cesiated molybdenum surfaces

A computational study of a light-driven artificial device: a third generation rotational photo-molecular motor in dilute solutions

On the conformational shaping of a visible light-driven molecular motor based on barbituric acid in solvents of increasing polarity

Evidence of superoxide-like CsO2 formation on a cesiated model surface

Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character

From LAr to L-ArBeO (L = He, Ne, Ar, HF): Switching on σ-hole effects in non-covalent interactions

On the supramolecular interactions into a pH- and Metal-Actuated Molecular Shuttle: some insights from QTAIM modeling

Optical and supramolecular properties of cyclometalated palladium nanostructures with tumor targeting properties in living mice: a quantum mechanics interpretation

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