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A Unified Approach to CO2–Amine Reaction Mechanisms

ACS omega, 2020-10, Vol.5 (40), p.26125-26133

2020

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Confinement of the antitumoral drug cisplatin inside edge-functionalized carbon nanotubes and its release near lipid membrane

The European physical journal. D, Atomic, molecular, and optical physics, 2021-03, Vol.75 (3), Article 99

2021

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Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Acta chimica Slovenica, 2018-06, Vol.65 (2), p.289-295

2018

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Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity

International journal of molecular sciences, 2019-02, Vol.20 (4), p.987

2019

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Stabilizing of the Transitory Species (TiO2)2 by Encapsulation Into Carbon Nanotubes

Acta chimica Slovenica, 2015-01, Vol.62 (2), p.445-451

2015

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Intramolecular Path Determination of Active Electrons on Push‐Pull Oligocarbazole Dyes‐Sensitized Solar Cells

ChemistryOpen (Weinheim), 2019-05, Vol.8 (5), p.580-588

2019

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Pentavalent phosphorus formation mechanism

Computational and theoretical chemistry, 2022-05, Vol.1211, p.113678, Article 113678

2022

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Encapsulation into Carbon Nanotubes and Release of Anticancer Cisplatin Drug Molecule

The journal of physical chemistry. B, 2015-01, Vol.119 (2), p.604-611

2015

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Hexene hydrogenation catalysed by the complex monohydrid complexes: A DFT study of associated vs dissociated pathways

Journal of molecular graphics & modelling, 2020-07, Vol.98, p.107583-107583, Article 107583

2020

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CO2 Capture by Diamines in Dry and Humid Conditions: A Theoretical Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (37), p.7756-7763

2023

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CO 2 Capture by Diamines in Dry and Humid Conditions: A Theoretical Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (37), p.7756-7763

2023

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A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

International journal of quantum chemistry, 2013-11, Vol.113 (21), p.2397-2404

2013

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Structure and Bonding in a Disilazane Ruthenium Complex. Catalytic Selective Deuteration of Disilazane

Organometallics, 2005-08, Vol.24 (16), p.3824-3826

2005

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Encapsulation of anticancer drug doxorubicin inside dendritic macromolecular cavities: First-principles benchmarks

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2019-06, Vol.217, p.278-287

2019

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Multiscale study of the structure and hydrogen storage capacity of an aluminum metal-organic framework

International journal of hydrogen energy, 2017-06, Vol.42 (22), p.15271-15282

2017

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New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation

International journal of quantum chemistry, 2023-02, Vol.123 (3), p.n/a

2023

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Intramolecular hydrogenation of triethylsilylethylene catalyzed by Ru(II) complex: Agostic bond formation and trizonal transition states with ten acting atoms

Inorganica Chimica Acta, 2018-01, Vol.469, p.536-544

2018

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Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum‐chemical descriptors

Journal of computational chemistry, 2021-12, Vol.42 (32), p.2306-2320

2021

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Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes

Theoretical chemistry accounts, 2006-09, Vol.116 (4-5), p.497-504

2006

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Fingerprinting profile of flavonol glycosides from Bassia eriophora using negative electrospray ionization, computational studies and their antioxidant activities

Journal of molecular structure, 2021-10, Vol.1241, p.130689, Article 130689

2021

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First-principles investigation of hydrogen storage on lead(II)-based metal-organic framework

International journal of hydrogen energy, 2016-01, Vol.41 (4), p.2711-2719

2016

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The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study

Journal of molecular modeling, 2018-04, Vol.24 (4), p.102-9, Article 102

2018

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Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

Indian journal of chemistry. Section A, Inorganic, physical, theoretical & analytical, 2021-09, Vol.60 (9)

2021

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The ambident electrophilic behavior of 5‐nitro‐3‐X‐thiophenes in σ‐complexation processes

International journal of chemical kinetics, 2018-09, Vol.50 (9), p.659-669

2018

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Structural, QSAR, machine learning and molecular docking studies of 5-thiophen-2-yl pyrazole derivatives as potent and selective cannabinoid-1 receptor antagonists

New journal of chemistry, 2021-10, Vol.45 (38), p.17796-1787

2021

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A Unified Approach to CO2–Amine Reaction Mechanisms

Confinement of the antitumoral drug cisplatin inside edge-functionalized carbon nanotubes and its release near lipid membrane

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity

Stabilizing of the Transitory Species (TiO2)2 by Encapsulation Into Carbon Nanotubes

Intramolecular Path Determination of Active Electrons on Push‐Pull Oligocarbazole Dyes‐Sensitized Solar Cells

Pentavalent phosphorus formation mechanism

Encapsulation into Carbon Nanotubes and Release of Anticancer Cisplatin Drug Molecule

Hexene hydrogenation catalysed by the complex monohydrid complexes: A DFT study of associated vs dissociated pathways

CO2 Capture by Diamines in Dry and Humid Conditions: A Theoretical Approach

CO 2 Capture by Diamines in Dry and Humid Conditions: A Theoretical Approach

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Structure and Bonding in a Disilazane Ruthenium Complex. Catalytic Selective Deuteration of Disilazane

Encapsulation of anticancer drug doxorubicin inside dendritic macromolecular cavities: First-principles benchmarks

Multiscale study of the structure and hydrogen storage capacity of an aluminum metal-organic framework

New insights into phosphorus biphilicity: Stereochemistry of monocyclic aminophosphoranes formation

Intramolecular hydrogenation of triethylsilylethylene catalyzed by Ru(II) complex: Agostic bond formation and trizonal transition states with ten acting atoms

Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum‐chemical descriptors

Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes

Fingerprinting profile of flavonol glycosides from Bassia eriophora using negative electrospray ionization, computational studies and their antioxidant activities

First-principles investigation of hydrogen storage on lead(II)-based metal-organic framework

The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study

Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

The ambident electrophilic behavior of 5‐nitro‐3‐X‐thiophenes in σ‐complexation processes

Structural, QSAR, machine learning and molecular docking studies of 5-thiophen-2-yl pyrazole derivatives as potent and selective cannabinoid-1 receptor antagonists

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