List of works - Shaaban A. Elroby

Does prop-2-ynylideneamine, HC≡CCH=NH, exist in space? A theoretical and computational investigation

scientific article published on 19 June 2014

Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study.

scientific article published on 28 November 2012

Electronic structure of alloxan and its dimers: QM/QD simulations and quantum chemical topology analysis

scientific article published on 12 January 2015

Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties

scientific article published on 22 February 2014

Experimental and theoretical study of donor-π-acceptor compounds based on malononitrile.

scientific article

Experimental and theoretical study of o-substituent effect on the fluorescence of 8-hydroxyquinoline

scientific article

Gas-Phase Thermal Tautomerization of Imidazole-Acetic Acid: Theoretical and Computational Investigations.

scientific article published on 4 November 2015

Gas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study.

scientific article published on 29 October 2015

Hydration of the pyrimidine radical cation and stepwise solvation of protonated pyrimidine with water, methanol, and acetonitrile.

scientific article published in August 2013

Interaction of polar and nonpolar organic pollutants with soil organic matter: sorption experiments and molecular dynamics simulation.

scientific article

Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study

scientific article

Multistep Synthesis of Fluorine-Substituted Pyrazolopyrimidine Derivatives With Higher Antibacterial Efficacy Based on In Vitro Molecular Docking and Density Functional Theory

article published in 2017

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

scientific article published on April 2016

Packing and Disorder in Substituted Fullerenes

Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study

scientific article published on 22 May 2014

Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

Regioselectivity of 1,3-dipolar cycloadditions and antimicrobial activity of isoxazoline, pyrrolo[3,4-d]isoxazole-4,6-diones, pyrazolo[3,4-d]pyridazines and pyrazolo[1,5-a]pyrimidines

scientific article

Tautomerization, acidity, basicity, and stability of cyanoform: a computational study.

scientific article

Toward the understanding of the metabolism of levodopa I. DFT investigation of the equilibrium geometries, acid-base properties and levodopa-water complexes.

scientific article published on 2 April 2012

Towards understanding the decomposition/isomerism channels of stratospheric bromine species: ab initio and quantum topology study

scientific article published on 25 March 2015

Unconventional CH(δ+)···N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules.

scientific article

Unconventional hydrogen bonding to organic ions in the gas phase: stepwise association of hydrogen cyanide with the pyridine and pyrimidine radical cations and protonated pyridine.

scientific article

List of works by Shaaban A. Elroby

Does prop-2-ynylideneamine, HC≡CCH=NH, exist in space? A theoretical and computational investigation

Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study.

Electronic structure of alloxan and its dimers: QM/QD simulations and quantum chemical topology analysis

Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties

Experimental and theoretical study of donor-π-acceptor compounds based on malononitrile.

Experimental and theoretical study of o-substituent effect on the fluorescence of 8-hydroxyquinoline

Gas-Phase Thermal Tautomerization of Imidazole-Acetic Acid: Theoretical and Computational Investigations.

Gas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study.

Hydration of the pyrimidine radical cation and stepwise solvation of protonated pyrimidine with water, methanol, and acetonitrile.

Interaction of polar and nonpolar organic pollutants with soil organic matter: sorption experiments and molecular dynamics simulation.

Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study

Multistep Synthesis of Fluorine-Substituted Pyrazolopyrimidine Derivatives With Higher Antibacterial Efficacy Based on In Vitro Molecular Docking and Density Functional Theory

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

Packing and Disorder in Substituted Fullerenes

Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study

Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

Regioselectivity of 1,3-dipolar cycloadditions and antimicrobial activity of isoxazoline, pyrrolo[3,4-d]isoxazole-4,6-diones, pyrazolo[3,4-d]pyridazines and pyrazolo[1,5-a]pyrimidines

Tautomerization, acidity, basicity, and stability of cyanoform: a computational study.

Toward the understanding of the metabolism of levodopa I. DFT investigation of the equilibrium geometries, acid-base properties and levodopa-water complexes.

Towards understanding the decomposition/isomerism channels of stratospheric bromine species: ab initio and quantum topology study

Unconventional CH(δ+)···N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules.

Unconventional hydrogen bonding to organic ions in the gas phase: stepwise association of hydrogen cyanide with the pyridine and pyrimidine radical cations and protonated pyridine.