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Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations

Molecules (Basel, Switzerland), 2023-11, Vol.28 (22), p.7458

2023

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Energy and Electronic Properties of Nanostructures Based on the CL-20 Framework with the Replacement of the Carbon Atoms by Silicon and Germanium: A Density Functional Theory Study

Materials, 2022-09, Vol.15 (19), p.6577

2022

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Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs

International journal of molecular sciences, 2022-02, Vol.23 (4), p.2345

2022

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Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal

Materials, 2023-02, Vol.16 (5), p.1964

2023

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On the Impact of Substrate Uniform Mechanical Tension on the Graphene Electronic Structure

Materials, 2020-10, Vol.13 (20), p.4683

2020

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A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H2(Salen) Molecule and the [Ni(Salen)] Complex

International journal of molecular sciences, 2023-06, Vol.24 (12), p.9868

2023

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Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer

Energies (Basel), 2021-05, Vol.14 (9), p.2473

2021

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Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries

ACS omega, 2020-06, Vol.5 (22), p.13207-13218

2020

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Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study

Fibers and Polymers, 2022, 23(8), , pp.2271-2278

2022

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Thickness-Dependent Charge Transport in Three Dimensional Ru(II)– Tris(phenanthroline)-Based Molecular Assemblies

Nano letters, 2023-12, Vol.23 (23), p.10998-11005

2023

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Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

The Journal of physics and chemistry of solids, 2017-09, Vol.108, p.82-87

2017

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Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach

Chemosensors, 2022-02, Vol.10 (2), p.76

2022

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Novel bromide–cucurbit[7]uril supramolecular ionic liquid as a green corrosion inhibitor for the oil and gas industry

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2021-11, Vol.901, p.115794, Article 115794

2021

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High-Performance Material for the Effective Removal of Uranyl Ion from Solution: Computationally Supported Experimental Studies

Langmuir, 2022-08, Vol.38 (33), p.10098-10113

2022

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Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

Advances in Condensed Matter Physics, 2015-01, Vol.2015 (2015), p.781-786

2015

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On point perforating defects in bilayer structures

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (44), p.3477-3487

2023

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High kinetic stability of hypercubane: Tight-binding molecular dynamics study

Chemical physics letters, 2016-01, Vol.644, p.280-283

2016

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Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (39), p.8228-8237

2023

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New mixed‐ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations

Applied organometallic chemistry, 2022-07, Vol.36 (7), p.n/a

2022

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Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

Advances in Physical Chemistry, 2015-01, Vol.2015, p.11-16

2015

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Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ‑Phosphorus Carbide with Antisite Defects

The journal of physical chemistry letters, 2023-01, Vol.14 (1), p.214-220

2023

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Theoretical Study of High-Frequency Response of InGaAs/AlAs Double-Barrier Nanostructures

Advances in materials science and engineering, 2017-01, Vol.2017 (2017), p.1-7

2017

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Nonorthogonal tight-binding model with H-C-N-O parameterisation

Molecular simulation, 2016-03, Vol.42 (4), p.305-311

2016

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Gossypol derivate as a green anti-corrosion agent in the aqueous phase of crude oil

Environmental science and pollution research international, 2024-09, Vol.31 (45), p.56499-56522

2024

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Electronic and reactivity characteristics of CL-20 covalent chains and networks: a density functional theory study

CrystEngComm, 2018, Vol.20 (30), p.4336-4344

2018

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Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations

Energy and Electronic Properties of Nanostructures Based on the CL-20 Framework with the Replacement of the Carbon Atoms by Silicon and Germanium: A Density Functional Theory Study

Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs

Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal

On the Impact of Substrate Uniform Mechanical Tension on the Graphene Electronic Structure

A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H2(Salen) Molecule and the [Ni(Salen)] Complex

Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer

Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries

Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study

Thickness-Dependent Charge Transport in Three Dimensional Ru(II)– Tris(phenanthroline)-Based Molecular Assemblies

Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach

Novel bromide–cucurbit[7]uril supramolecular ionic liquid as a green corrosion inhibitor for the oil and gas industry

High-Performance Material for the Effective Removal of Uranyl Ion from Solution: Computationally Supported Experimental Studies

Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

On point perforating defects in bilayer structures

High kinetic stability of hypercubane: Tight-binding molecular dynamics study

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

New mixed‐ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations

Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ‑Phosphorus Carbide with Antisite Defects

Theoretical Study of High-Frequency Response of InGaAs/AlAs Double-Barrier Nanostructures

Nonorthogonal tight-binding model with H-C-N-O parameterisation

Gossypol derivate as a green anti-corrosion agent in the aqueous phase of crude oil

Electronic and reactivity characteristics of CL-20 covalent chains and networks: a density functional theory study

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