Elroby, Shaaban A.: search on Z-Library

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1

Toward understanding tautomeric switching in 4-hydroxynaphthaldehyde and its dimers: A DFT and quantum topology study

El-Amri, Aeshah, Elroby, Shaaban A., Kühn, Oliver, Hilal, Rifaat H.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

2

Packing and Disorder in Substituted Fullerenes

Tummala, Naga Rajesh, Elroby, Shaaban Ali Kamel, Aziz, Saadullah G., Risko, Chad, Coropceanu, Veaceslav, Bredas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.29 MB

english, 2016

3

Electronic structure and acid–base properties of Kojic acid and its dimers. A DFT and quantum topology study

Aziz, Saadullah G., Alyoubi, Abdulrahman O., Elroby, Shaaban A., Hilal, Rifaat H.

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

4

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

El-Shishtawy, Reda, Elroby, Shaaban, Asiri, Abdullah, Müllen, Klaus

Journal:

International Journal of Molecular Sciences

Year:

2016

Language:

english

File:

PDF, 1.95 MB

english, 2016

5

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

Zaki, Yasser Hassan, Sayed, Abdelwahed Rashad, Elroby, Shaaban A.

Journal:

Chemistry Central Journal

Year:

2016

Language:

english

File:

PDF, 1.42 MB

english, 2016

6

Theoretical insight into the structure and bonding characteristics of Bisphenol-A. QTAIM and NBO analyses.

Al-Amri, Aeshah H., Elroby, Shaaban A., Hilal, Rifaat H.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.75 MB

english, 2018

7

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

Platt, Sean P., Attah, Isaac K., El-Shall, M. S., Hilal, Rifaat, Elroby, Shaaban A., Aziz, Saadullah G.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.64 MB

english, 2016

8

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

Aziz, Saadullah, Osman, Osman, Elroby, Shaaban, Hilal, Rifaat

Journal:

International Journal of Molecular Sciences

Year:

2015

Language:

english

File:

PDF, 3.25 MB

english, 2015

9

Density functional theory study on two D-Ï-A-type organic dyes containing different anchoring groups for dye-sensitized solar cells

Elroby, Shaaban A., Jedidi, Abdesslem

Journal:

Structural Chemistry

Year:

2020

Language:

english

File:

PDF, 2.06 MB

english, 2020

10

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Osman, Osman, Elroby, Shaaban, Aziz, Saadullah, Hilal, Rifaat

Journal:

International Journal of Molecular Sciences

Year:

2014

Language:

english

File:

PDF, 935 KB

english, 2014

11

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

Hamid, Ahmed M., Sharma, Pramod, Samy El-Shall, M., Hilal, Rifaat, Elroby, Shaaban, Aziz, Saadullah G., Alyoubi, Abdulrahman O.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

12

Experimental and Theoretical Study of O-Substituent Effect on the Fluorescence of 8-Hydroxyquinoline

Zayed, Mohie, El-Shishtawy, Reda, Elroby, Shaaban, Obaid, Abdullah, Al-amshany, Zahra

Journal:

International Journal of Molecular Sciences

Year:

2015

Language:

english

File:

PDF, 3.34 MB

english, 2015

13

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

Khan, Salman A., Asiri, Abdullah M., Rahman, R. M., Elroby, Shaaban A., Aqlan, Faisal M. S., Wani, Mohmmad Y., Sharma, Kamlesh

Journal:

Journal of Heterocyclic Chemistry

Year:

2017

Language:

english

File:

PDF, 459 KB

english, 2017

14

Formation of the oxonium phenol ion in the stepwise hydration of the phenyl cation in the gas phase

Elroby, Shaaban A., Aziz, Saadullah G., Hilal, Rifaat, Attah, Isaac K., Platt, Sean P., El-Shall, M. Samy

Journal:

Journal of Molecular Liquids

Year:

2020

File:

PDF, 1.25 MB

2020

15

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

Hamid, Ahmed M., El-Shall, M. Samy, Hilal, Rifaat, Elroby, Shaaban, Aziz, Saadullah G.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.41 MB

english, 2014

16

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

Ahmed, Ashour A., Thiele-Bruhn, Sören, Aziz, Saadullah G., Hilal, Rifaat H., Elroby, Shaaban A., Al-Youbi, Abdulrahman O., Leinweber, Peter, Kühn, Oliver

Journal:

Science of The Total Environment

Year:

2015

Language:

english

File:

PDF, 2.13 MB

english, 2015

17

The electronic structure of alloxan monohydrate. Spectroscopic and density functional synergic approach

Elroby, Shaaban A., Aziz, Saadullah G., Hilal, Rifaat H.

Journal:

Journal of Molecular Structure

Year:

2016

Language:

english

File:

PDF, 2.73 MB

english, 2016

18

Synthesis, characterization, computational study, DNA binding and molecular docking studies of chromium (III) drug-based complexes

Aziz, Saadullah G., Elroby, Shaaban A., Jedidi, Abdesslem, Babgi, Bandar A., Alshehri, Nujud S., Hussien, Mostafa A.

Journal:

Journal of Molecular Structure

Year:

2020

File:

PDF, 3.48 MB

2020

19

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

El-Shishtawy, Reda M., Elroby, Shaaban A., Asiri, Abdullah M., Hilal, Rifaat H.

Journal:

International Journal of Photoenergy

Year:

2014

Language:

english

File:

PDF, 1.63 MB

english, 2014

20

Proton-coupled electron transfer in dye-sensitized solar cells: a theoretical perspective

Aziz, Saadullah G., Osman, Osman I., Elroby, Shaaban A., Hassan, Walid M. I., Jedidi, Abdesslem, Hilal, Rifaat H.

Journal:

Structural Chemistry

Year:

2018

Language:

english

File:

PDF, 1.73 MB

english, 2018

21

Photochemical dissociation of HOBr. A nonadiabatic dynamics study

Aziz, Saadullah G., Alyoubi, Abdulrahman O., Elroby, Shaaban A., Hilal, Rifaat H.

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2016

Language:

english

File:

PDF, 466 KB

english, 2016

22

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

Zayed, Mohie E. M., El-Shishtawy, Reda M., Elroby, Shaaban A., Al-Footy, Khalid O., Al-amshany, Zahra M.

Journal:

Chemistry Central Journal

Year:

2018

Language:

english

File:

PDF, 1.76 MB

english, 2018

23

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

Allehyani, Basmah H., Elroby, Shaaban A., Aziz, Saadullah G., Hilal, Rifaat H.

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 670 KB

english, 2015

24

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

Allehyani, Basmah H., Elroby, Shaaban A., Aziz, Saadalluh G., Hilal, Rifaat H.

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 2.31 MB

english, 2015

25

Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study

Aziz, Saadullah, Alyoubi, Abdulrahman, Elroby, Shaaban, Osman, Osman, Hilal, Rifaat

Journal:

International Journal of Molecular Sciences

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

26

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

Elroby, Shaaban A.

Journal:

Chemistry Central Journal

Year:

2016

Language:

english

File:

PDF, 2.58 MB

english, 2016

27

Theoretical investigation of the tautomerism of isoorotic acid in gaseous and aqueous phases

Seung Joo Cho, Adel A. Mohamed, Shaaban A. K. Elroby

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 231 KB

english, 2007

28

Toward understanding tautomeric switching in hydroxynaphthaldehydes: Characterization of electronic absorption spectra

El-Amry, Aeshah, Elroby, Shaaban A., Kühn, Oliver, Hilal, Rifaat H.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 699 KB

english, 2015

29

Gas-phase acidity and dynamics of the protonation processes of Carbidopa and Levodopa. A QM/QD Study

Sukker, Ghader M., Elroby, Shaaban A., Hilal, Rifaat

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 1.53 MB

english, 2015

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