A. El‐Nahas

发表

A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

K. Hirao, A. Shiroudi, M. Altarawneh, 2020 .

Experimental and modeling study of C5H10O2 ethyl and methyl esters.

M. Navarro, H. Curran, J. Simmie, 2007, The journal of physical chemistry. A.

Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: ethyl propanoate and methyl butanoate.

M. Navarro, H. Curran, J. Simmie, 2007, The journal of physical chemistry. A.

Theoretical investigation of the conducting properties of substituted phosphole oligomers

Ahmed M. El-Nahas, Tamer S. El-Shazly, A. El‐Nahas, 2012 .

A computational study on the structures and energetics of isobutanol pyrolysis

A. El‐Nahas, A. Mangood, Asmaa B. El-Meleigy, 2012 .

Hydrogen abstraction from dimethyl ether (DME) and dimethyl sulfide (DMS) by OH radical: a computational study

Tadafumi Uchimaru, Masaaki Sugie, Akira Sekiya, 2005 .

A Series of UiO-66(Zr)-Structured Materials with Defects as Heterogeneous Catalysts for Biodiesel Production

Yinyong Sun, A. El‐Nahas, A. S. Abou-Elyazed, 2019, Industrial & Engineering Chemistry Research.

Theoretical study on the structures and dissociation channels of metal dications solvated by acetonitrile ligands

C. Xiao, A. El‐Nahas, Kendrick Walker, 2004 .

Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach.

M. Navarro, H. Curran, J. Simmie, 2008, Physical chemistry chemical physics : PCCP.

A theoretical study on the catalysis of Cu-exchanged zeolite for the decomposition of nitric oxide

K. Hirao, A. El‐Nahas, N. Tajima, 1999 .

Docking Studies on Novel HCVNS5b Inhibitors

Yasmine S. Moemen, A. El‐Nahas, A. Serry, 2011 .

Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations.

T. Taketsugu, A. El‐Nahas, M. Nassar, 2020, International journal of biological macromolecules.

A thermochemistry and kinetic study on the thermal decomposition of ethoxyquinoline and ethoxyisoquinoline

A. El‐Nahas, Tarek M. Elgogary, Safinaz H. El-Demerdash, 2018, International Journal of Chemical Kinetics.

Structural studies and anticancer activity of a novel (N6O4) macrocyclic ligand and its Cu(II) complexes.

A. El‐Nahas, Dina A. Tolan, S. M. Emam, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Origin of reverse stability of diphosphouracil tautomers compared to their analogue uracil: DFT and ab initio study

A. El‐Nahas, T. M. El-Gogary, 2008 .

Tautomeric 2-arylquinolin-4(1H)-one derivatives- spectroscopic, X-ray and quantum chemical structural studies

M. Mphahlele, A. El‐Nahas, 2004 .

Conformational studies of potentially tautomeric 2-phenyl- and 3-phenyl-1,4-benzoxazepin-5(4H)-one derivatives

M. Mphahlele, A. El‐Nahas, 2004 .

Spectroscopic and quantum chemical studies on the structure of 2-arylquinoline-4(1H)-thione derivatives

M. Mphahlele, A. El‐Nahas, T. M. El-Gogary, 2004 .

Solution phase, solid state and computational structural studies of the 2-aryl-3-bromoquinolin-4(1H)-one derivatives

H. Ottosson, M. Mphahlele, A. El‐Nahas, 2002 .

Functionalized cellulose-magnetite nanocomposite catalysts for efficient biodiesel production

Nageh K. Allam, T. Zaki, H. El-Maghrabi, 2017 .

Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical

K. Yoshizawa, M. Abdel-Rahman, A. El‐Nahas, 2019, Scientific Reports.

Simulated kinetics of the atmospheric removal of aniline during daytime.

M. Abdel-Rahman, A. El‐Nahas, M. Shibl, 2020, Chemosphere.

First-principle studies on the gas phase OH-initiated oxidation of O-toluidine

M. Abdel-Rahman, A. El‐Nahas, M. Shibl, 2019 .

Updated yields of nitrogenated species in flames of ammonia/benzene via introducing an aniline sub-mechanism

Ibrahem S. Altarawneh, M. Almatarneh, A. Shiroudi, 2021 .

Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model

M. Abdel-Rahman, A. El‐Nahas, J. S. Al-Otaibi, 2021, Structural Chemistry.

Oxidative Stress Induced by Pt(IV) Pro-drugs Based on the Cisplatin Scaffold and Indole Carboxylic Acids in Axial Position

L. Morrison, V. Gandin, C. Marzano, 2016, Scientific Reports.

Relative reactivity and regioselectivity of halogen-substituted ethenes and propene toward addition of an OH radical or O (3P) atom: An ab initio study

K. Tokuhashi, A. Sekiya, A. El‐Nahas, 2006 .

Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater

E. Elshehy, A. Kamali, K. Yoshizawa, 2021, Microchimica Acta.

In Silico Band-Gap Engineering of Cr2C MXenes as Efficient Photocatalysts for Water-Splitting Reactions

Ismail A. M. Ibrahim, O. Kühn, A. El‐Nahas, 2022, The Journal of Physical Chemistry C.

Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation

C. Stampfl, K. Hirao, K. Yoshizawa, 2020, Advanced Theory and Simulations.

Thermo-kinetic theoretical studies on pyrolysis of dimethoxymethane fuel additive

M. Abdel-Rahman, A. El‐Nahas, J. S. Al-Otaibi, 2021 .

Quantum chemical predictions of structures and vibrational spectra of formaldehyde and related molecules

A. Jalbout, A. El‐Nahas, 2004 .

A novel pH-Dependent sensor for recognition of strontium ions in water: A hierarchically structured mesoporous architectonics

V. Utgikar, E. Elshehy, T. Taketsugu, 2022, Talanta.

Wide Nematogenic Azomethine/Ester Liquid Crystals Based on New Biphenyl Derivatives: Mesomorphic and Computational Studies

Fowzia S. Alamro, Mohamed A. El-Atawy, A. El‐Nahas, 2022, Molecules.

Selective Recovery of Silver(I) Ions from E‐Waste using Cubically Multithiolated Cage Mesoporous Monoliths

K. Halada, S. El‐Safty, M. Shenashen, 2017 .

Thermodynamic and kinetic stability of magnesium dication solvated by tetramethylethylenediamine

A. El‐Nahas, G. E. Khedr, S. M. Emam, 2011 .

Quantum chemical calculations on the structure and stability of Mg2+XH3OH complexes in the gas phase (X = C, Si, and Ge)

A. El‐Nahas, Safinaz H. El-Demerdash, El-Sayed E. El-Shereefy, 2007 .

Structure, stability and conversions of tautomers and rotamers of azulene-based uracil analogue

I. El‐Mehasseb, A. El‐Nahas, Safinaz H. El-Demerdash, 2019, Journal of Molecular Structure.

Synthesis and Photophysical Property Studies of the 2,6,8-Triaryl-4-(phenylethynyl)quinazolines

M. Mphahlele, A. El‐Nahas, Morad M El-Hendawy, 2014, Molecules.

Synthesis, structural, spectroscopic, and thermal studies of some transition‐metal complexes of a ligand containing the amino mercapto triazole moiety

A. El‐Nahas, S. M. Emam, D. Tolan, 2020 .

Synthesis and Photophysical Properties of the 2-(3-(2-Alkyl-6,8-diaryl-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)propyl)-6,8-diarylquinazolin-4(3H)-ones

M. Mphahlele, N. Koga, A. El‐Nahas, 2014, Molecules.

Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand

Ahmed M. El-Nahas, A. El‐Nahas, Dina A. Tolan, 2011 .

Synthesis, spectral characterization, density functional theory studies, and biological screening of some transition metal complexes of a novel hydrazide–hydrazone ligand of isonicotinic acid

K. Yoshizawa, A. El‐Nahas, T. Kashar, 2021 .

First-Principles Calculations of Electron Transport through Azulene

K. Yoshizawa, A. El‐Nahas, A. Staykov, 2016 .

Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study

T. Taketsugu, M. Abdel-Rahman, Asmaa B. El-Meligy, 2022, ACS omega.

Atmospheric chemistry of oxazole: the mechanism and kinetic studies of the oxidation reaction initiated by OH radicals

A. Shiroudi, M. Altarawneh, M. Abdel-Rahman, 2021 .

Structures and stabilization energies of methyl anions with main group substituents from the first five periods

Paul von Ragué Schleyer, Ahmed M. El-Nahas, P. Schleyer, 1994, J. Comput. Chem..

Structures, stabilities and tautomerizations of uracil and diphosphouracil tautomers

L. Adamowicz, B. Trzaskowski, H. Li, 2007 .

Exploring reactions of amines-model compounds with NH2: In relevance to nitrogen conversion chemistry in biomass

Ibrahem S. Altarawneh, A. Shiroudi, M. Altarawneh, 2021 .

Effect of structural properties of acid dyes on their adsorption behaviour from aqueous solutions by amine modified silica.

A. El‐Nahas, A. Donia, A. Atia, 2009, Journal of hazardous materials.

Synthesis of polyaminophosphonic acid-functionalized poly(glycidyl methacrylate) for the efficient sorption of La(III) and Y(III)

E. Elshehy, T. Taketsugu, A. El‐Nahas, 2019, Chemical Engineering Journal.

Preparation and characterization of a novel system of CdS nanoparticles embedded in borophosphate glass matrix

S. Wageh, A. El‐Nahas, M. M. Mahmoud, 2013 .

The effect of constitutional and conformational isomerization on the electrical properties of diblock molecular diode

A. El‐Nahas, Morad M El-Hendawy, M. Awad, 2011 .

A THEORETICAL STUDY ON 2-HYDROXYPYRAZINE AND 2,3-DIHYDROXYPYRAZINE : TAUTOMERISM, INTRAMOLECULAR HYDROGEN BOND, SOLVENT EFFECTS

K. Hirao, A. El‐Nahas, 1999 .

First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates

M. Abdel-Rahman, A. El‐Nahas, T. M. El-Gogary, 2021, Theoretical Chemistry Accounts.

Quantum chemical calculations on metal dications solvated by formaldehyde, acetone and DMSO ligands

A. El‐Nahas, 2002 .

Monohydrated alkaline earth metal dications do exist

A. El‐Nahas, 2001 .

Thermochemically stable M2+OH2 complexes in the gas phase: M=Mn, Fe, Co, Ni, and Cu

A. El‐Nahas, 2001 .

On the existence of Cu2+(NH3)1,2 and Cu2+(OH2)1,2 in the gas phase

A. El‐Nahas, 2000 .

Do Cu2+NH3 and Cu2+OH2 exist?: theory confirms `yes!'

Kimihiko Hirao, Nobuo Tajima, Ahmed M. El-Nahas, 2000 .

Formation and unimolecular dissociation of Al3+(DMSO)n complexes

C. Xiao, A. El‐Nahas, F. Hagelberg, 2004 .

Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives

K. Yoshizawa, M. Abdel-Rahman, M. Abdel-Rahman, 2019, Scientific Reports.

Theoretical Investigations on the Unimolecular Decomposition Mechanisms of Isopropyl Acetate

A. Shiroudi, M. Abdel-Rahman, A. El‐Nahas, 2022, Journal of Molecular Structure.

Adsorption of Cu2+ and Mg2+ ions on silica gel derived from rice hulls ash: Experimental and theoretical studies

A. El‐Nahas, A. Atia, Tarek M. Elgogary, 2019, Journal of Theoretical and Computational Chemistry.

BINDING ENERGIES AND ELECTRONIC STRUCTURES OF CU+(OH2)N AND CU+(NH3)N (N =1-4) : ANOMALY OF THE TWO LIGAND CU+ COMPLEXES

K. Hirao, A. El‐Nahas, N. Tajima, 1999 .

Density-Functional Study on the Structures, Stabilities, and Dissociation Pathways of Sc3+(DMSO)n Complexes (n = 1−6)

C. Xiao, A. El‐Nahas, F. Hagelberg, 2004 .

A thermochemical computational study on hydroxyquinolines and their azulene analogues

A. El‐Nahas, Moyassar M. Meshhal, Safinaz H. El-Demerdash, 2018, Journal of Molecular Structure.

A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: methyl propanoate

J. Simmie, M. Abdel-Rahman, Asmaa B. El-Meligy, 2021, New Journal of Chemistry.

Theoretical study of H3AXH3 and H3AYH2 (A = B, Al, Ga; X = N, P, As and Y = O, S, and Se), electrostatic and hyperconjugative interactions roles

A. Jarid, A. El‐Nahas, M. Esseffar, 2005 .

Docking and 3D-QSAR Studies on Some HCV NS5b Inhibitors

Safwat Abdel-Azeim, Yasmine S. Moemen, A. El‐Nahas, 2017 .

Conversion of Some Vegetable Oils into Synthetic Lubricants

M. El‐Kasaby, A. El‐Nahas, A. Hashem, 2013 .

THE EGYPTIAN SOCIETY OF GENETICS

A. El‐Nahas, Eman El-Karim, Ali Z. Bahieldin, 2021 .

Adsorption of Oleic Acid on Silica Gel Derived from Rice Ash Hulls: Experimental and Theoretical Studies

A. El‐Nahas, A. Atia, Asmaa M. Marie, 2006 .

Solvent-free synthesis and characterization of Ca2+-doping UiO-66(Zr) as heterogeneous catalyst for esterification of oleic acid with methanol: A joint experimental and computational study

Yinyong Sun, A. El‐Nahas, Safwat Abdel-Azeim, 2022, Materials Today Sustainability.

A green approach for enhancing the hydrophobicity of UiO-66(Zr) catalysts for biodiesel production at 298 K

Yinyong Sun, A. El‐Nahas, A. S. Abou-Elyazed, 2020, RSC advances.

Oxidation of Methyl Propanoate by the OH Radical

A. El‐Nahas, M. M. Mahmoud, Safinaz H. El-Demerdash, 2018, Russian Journal of Physical Chemistry A.

Thermochemistry and kinetics of isobutanol oxidation by the OH radical

A. El‐Nahas, A. Mangood, Asmaa B. El-Meleigy, 2013 .

Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations

A. Shiroudi, M. Abdel-Rahman, A. El‐Nahas, 2020 .

DFT/Ab initio Study on the Pathways for the Reaction of CH3SH with NO3 Radical

K. Tokuhashi, A. Sekiya, A. El‐Nahas, 2007 .

DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells

Kimihiko Hirao, Nobuaki Koga, Ahmed M. El-Nahas, 2018, Journal of Photochemistry and Photobiology A: Chemistry.

Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates

K. Hirao, J. Simmie, N. Koga, 2015 .

DNA Binding and Cleavage, Stopped-Flow Kinetic, Mechanistic, and Molecular Docking Studies of Cationic Ruthenium(II) Nitrosyl Complexes Containing “NS4” Core

Yasmine S. Moemen, A. El‐Nahas, R. van Eldik, 2023, Molecules.

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies.

C. Stampfl, K. Hirao, K. Yoshizawa, 2019, Physical chemistry chemical physics : PCCP.

Modification of the electric properties of molecular devices via gradual increase of number of nitrogen atoms: A computational study

A. El‐Nahas, M. Awad, Morad M. El-Hendawy, 2012 .

THEORETICAL STUDY ON PHOTOPHYSICAL AND PHOTOCHEMICAL PROPERTIES OF A MEROCYANINE DYE

A. El‐Nahas, E. Hammam, 1998 .

Ab initio calculations on structure and stability of BN/CC isosterism in azulene

T. Taketsugu, K. Soliman, M. Abdel-Rahman, 2023, Scientific reports.

Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives

K. Yoshizawa, M. Abdel-Rahman, A. El‐Nahas, 2019, Scientific Reports.

Thermal decomposition of 2-butanol as a potential nonfossil fuel: a computational study.

T. Taketsugu, A. El‐Nahas, A. Mangood, 2011, The journal of physical chemistry. A.

Structures and energetics of unimolecular thermal degradation of isopropyl butanoate as a model biofuel: density functional theory and ab initio studies.

A. El‐Nahas, A. Mangood, El-Sayed E. El-Shereefy, 2010, The journal of physical chemistry. A.

Solvent-Free Synthesis and Characterization of Bimetallic UiO-66(Zr/Sn) Heterogeneous Catalyst for Biodiesel Production

Yinyong Sun, A. El‐Nahas, A. S. Abou-Elyazed, 2023, Industrial & Engineering Chemistry Research.

Electrical Conductance and Diode-Like Behavior of Substituted Azulene

K. Yoshizawa, A. El‐Nahas, A. Staykov, 2017 .

Mechanistic insights of the degradation of an O-anisidine carcinogenic pollutant initiated by OH radical attack: theoretical investigations

M. Abdel-Rahman, A. El‐Nahas, Safwat Abdel-Azeim, 2021 .

Treatment of Some Vegetable Oils with Maleic Anhydride, a Route to Synthetic Lubricants

M. El‐Kasaby, A. El‐Nahas, A. Hashem, 2013 .

Conversion of Some Vegetable Oils into Synthetic Lubricants via Two Successive Transesterifications

M. El‐Kasaby, A. El‐Nahas, A. Hashem, 2013 .

Automatic vectorization using dynamic compilation and tree pattern matching technique in Jikes RVM

A. El‐Nahas, A. El-Mahdy, Sara Elshobaky, 2009, ICOOOLPS@ECOOP.

Automatic Vectorization Using Dynamic Compilation and Tree Pattern Matching Technique in Jikes RVM

Ahmed El-Mahdy, Sara Elshobaky, Ahmed El-Nahas, 2009 .

Electrical conductivity of dithiophene-based diblock molecular junctions

K. Yoshizawa, A. El‐Nahas, Ahmed Gamea, 2017 .