List of Publications
2020
Synthesis, characterization, computational study, DNA binding and molecular docking studies of chromium (III) drug-based complexes
SG Aziz, SA Elroby, A Jedidi, BA Babgi, NS Alshehri, MA Hussien
Journal of Molecular Structure, 128283 (2020)
Solvation and Speciation of Cobalt (II). A Theoretical X-Ray Absorption and RIXS Study
BH Allehyani, WI Hassan, SG Aziz, RH Hilal, O Kühn, SI Bokarev
Chemical Physics, 110681 (2020)
2019
Solvent-assisted excited state proton transfer and photoacidity of 2-hydroxypyridine. A nonadiabatic dynamics study
R Hilal, SG Aziz
Molecular Simulation 45 (3), 165-177 (2019)
2018
Theoretical insights into dehydrogenative chemisorption of alkylaromatics on Pt (1 0 0) and Ni (1 0 0)
AO Alghamdi, A Jedidi, SG Aziz, K Takanabe, L Cavallo
Journal of Catalysis 363, 197-203 (2018)
Impact of Hydroxylation and Hydration on the Reactivity of ??Fe2O3 (0001) and (102) Surfaces under Environmental and Electrochemical Conditions
J Noh, H Li, OI Osman, SG Aziz, P Winget, JL Brédas
Advanced Energy Materials 8 (21), 1800545 (2018)
Erratum: Ultrafast Spin-State Dynamics in Transition-Metal Complexes Triggered by Soft-X-Ray Light [Phys. Rev. Lett. 118, 023001 (2017)]
H Wang, SI Bokarev, SG Aziz, O Kühn
Physical review letters 120 (26), 269901 (2018)
Proton-coupled electron transfer in dye-sensitized solar cells: a theoretical perspective
SG Aziz, OI Osman, SA Elroby, WMI Hassan, A Jedidi, RH Hilal
Structural Chemistry, 1-15 (2018)
Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description
NR Tummala, SG Aziz, V Coropceanu, JL Bredas
Journal of Materials Chemistry C 6 (14), 3642-3650 (2018)
2017
Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping
L Stojanovic, SG Aziz, RH Hilal, F Plasser, TA Niehaus, M Barbatti
J. Chem. Theory Comput., 2017, 13 (12), pp 5846–5860 (2017)
Time dependent–density functional theory characterization of organic dyes for dye-sensitized solar cells
R Hilal, SG Aziz, OI Osman, JL Bredas
Molecular Simulation 43 (18), 1523-1531 (2017)
Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C–N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine
R Peverati, SP Platt, IK Attah, SG Aziz, MS El-Shall, M Head-Gordon
Journal of the American Chemical Society 139 (34), 11923-11932 (2017)
Ultrafast kinetics of linkage isomerism in Na2 [Fe (CN) 5NO] aqueous solution revealed by time-resolved photoelectron spectroscopy
Azhr A Raheem, Martin Wilke, Mario Borgwardt, Nicholas Engel, Sergey I Bokarev, Gilbert Grell, Saadullah G Aziz, Oliver Kühn, Igor Yu Kiyan, Christoph Merschjann, Emad F Aziz
Structural Dynamics 4 (4), 044031 (2017)
Toward better understanding of the support effect: test cases for CO dissociation on Fe n/TiO 2 (110), n= 4, 5
A Jedidi, SG Aziz, L Cavallo, C Minot
Chemical Physics Letters Volume 684, 16 September 2017, Pages 30-35 (2017)
Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems
Christopher Sutton, Naga Rajesh Tummala, Travis Kemper, Saadullah G Aziz, John Sears, Veaceslav Coropceanu, Jean-Luc Brédas
The Journal of Chemical Physics 146 (22), 224705 (2017)
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
S Karsten, SI Bokarev, SG Aziz, SD Ivanov, O Kühn
The Journal of Chemical Physics 146 (22), 224203 (2017)
Electronic structure and acid–base properties of Kojic acid and its dimers. A DFT and quantum topology study
SG Aziz, AO Alyoubi, SA Elroby, RH Hilal
Molecular Physics, 1-12 (2017)
Ultrafast Spin Crossover in [FeII (bpy) 3] 2+: Revealing Two Competing Mechanisms by Extreme Ultraviolet Photoemission Spectroscopy
Alexandre Moguilevski, Martin Wilke, Gilbert Grell, Sergey I Bokarev, Saadullah G Aziz, Nicholas Engel, Azhr A Raheem, Oliver Kühn, Igor Yu Kiyan, Emad F Aziz
ChemPhysChem 18 (5), 465-469 (2017)
Effect of substitution on the optoelectronic properties of dyes for DSSC. A DFT approach
RN Almogati, SG Aziz, R Hilal
Journal of Theoretical and Computational Chemistry 16 (02), 1750018 (2017)
Nuclear Dynamical Correlation Effects in X-ray Spectroscopy from a Theoretical Time-Domain Perspective
S Karsten, SD Ivanov, SG Aziz, SI Bokarev, O Ku?hn
The Journal of Physical Chemistry Letters 8 (5), 992-996 (2017)
The electronic structure of alloxan monohydrate. Spectroscopic and density functional synergic approach
SA Elroby, SG Aziz, RH Hilal
Journal of Molecular Structure 1130, 487-496 (2017)
Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics
H Wang, SI Bokarev, SG Aziz, O Kühn
Molecular Physics, 1-10 (2017)
Ultrafast Spin-State Dynamics in Transition-Metal Complexes Triggered by Soft-X-Ray Light
H Wang, SI Bokarev, SG Aziz, O Kühn
Physical Review Letters 118 (2), 023001 (2017)
Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding?
KA Mason, AC Pearcy, IK Attah, SP Platt, SG Aziz, MS El-Shall
Physical Chemistry Chemical Physics 19 (28), 18603-18611 (2017)
Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy
Nicholas Engel, Sergey I Bokarev, Alexandre Moguilevski, Azhr A Raheem, Ruba Al-Obaidi, Tobias M?hle, Gilbert Grell, Katrin R Siefermann, Bernd Abel, Saadullah G Aziz, Oliver Kühn, Mario Borgwardt, Igor Yu Kiyan, Emad F Aziz
Physical Chemistry Chemical Physics 19 (22), 14248-14255 (2017)
Observation of covalent and electrostatic bonds in nitrogen-containing polycyclic ions formed by gas phase reactions of the benzene radical cation with pyrimidine
IK Attah, AR Soliman, SP Platt, M Meot-Ner, SG Aziz, MS El-Shall
Physical Chemistry Chemical Physics 19 (9), 6422-6432 (2017)
Soft X-ray spectroscopy of transition metal compounds: a theoretical perspective
SI Bokarev, R Hilal, SG Aziz, O Kühn
EPJ Web of Conferences 132, 02004 (2017)
2016
Ultrafast spin crossover in [FeII (bpy) ₃] 2+: revealing two competing mechanisms by means of XUV photoemission spectroscopy
A Moguilevski, M Wilke, G Grell, S Bokarev, S Aziz, N Engel, A Raheem, ...
ChemPhysChem
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
S Karsten, SI Bokarev, SG Aziz, SD Ivanov, O Kühn
arXiv preprint arXiv:1611.05025
The Thermodynamic and Kinetic Properties of 2-Hydroxypyridine/2-Pyridone Tautomerization: A Theoretical and Computational Revisit
SA Hejazi, OI Osman, AO Alyoubi, SG Aziz, RH Hilal
International Journal of Molecular Sciences 17 (11), 1893
UV excitations of halons
L Stojanović, AO Alyoubi, SG Aziz, RH Hilal, M Barbatti
The Journal of Chemical Physics 145 (18), 184306
Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
M Preuße, SI Bokarev, SG Aziz, O Kühn
Structural Dynamics 3 (6), 062601
Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamics
H Wang, SI Bokarev, SG Aziz, O Kühn
arXiv preprint arXiv:1610.09264
Ultrafast spin-flip dynamics in transition metal complexes triggered by soft X-ray light
H Wang, SI Bokarev, SG Aziz, O Kühn
arXiv preprint arXiv:1608.04979
Nuclear dynamical correlation effects in X-ray spectroscopy from a time-domain perspective
S Karsten, SD Ivanov, SG Aziz, SI Bokarev, O Kühn
arXiv preprint arXiv:1608.03436
Erratum:" Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling"[J. Chem. Phys. 143, 074104 (2015)]
G Grell, SI Bokarev, B Winter, R Seidel, EF Aziz, SG Aziz, O Kühn
Journal of Chemical Physics 145 (8)
Packing and Disorder in Substituted Fullerenes
NR Tummala, SA Elroby, SG Aziz, C Risko, V Coropceanu, JL Bredas
The Journal of Physical Chemistry C 120 (31), 17242-17250
Photochemical dissociation of HOBr. A nonadiabatic dynamics study
SG Aziz, AO Alyoubi, SA Elroby, RH Hilal
Journal of Photochemistry and Photobiology A: Chemistry 324, 8-13
Xe-bearing hydrocarbon ions: Observation of Xe. acetylene+ and Xe. benzene+ radical cations and calculations of their ground state structures
Z Cui, IK Attah, SP Platt, SG Aziz, M Kertesz, MS El-Shall
Chemical Physics Letters 649, 8-14
Unconventional CH delta+ center dot center dot center dot N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules
SP Platt, IK Attah, MS El-Shall, R Hilal, SA Elroby, SG Aziz
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18 (4), 2580-2590
Xe-bearing hydrocarbon ions: Observation of Xe. acetylene (+ center dot) and Xe. benzene (+ center dot) radical cations and calculations of their ground state structures
ZH Cui, IK Attah, SP Platt, SG Aziz, M Kertesz, MS El-Shall
Chemical Physics Letters 649, 8-14
Joint analysis of radiative and non-radiative electronic relaxation upon X-ray irradiation of transition metal aqueous solutions
R Golnak, SI Bokarev, R Seidel, J Xiao, G Grell, K Atak, I Unger, ...
Scientific reports 6
Unconventional CH δ+⋯ N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules
SP Platt, IK Attah, MS El-Shall, R Hilal, SA Elroby, SG Aziz
Physical Chemistry Chemical Physics 18 (4), 2580-2590
Efficient extraction of sulfate from water using a Zr-metal–organic framework
AJ Howarth, TC Wang, SS Al-Juaid, SG Aziz, JT Hupp, OK Farha
Dalton Transactions 45 (1), 93-97
2015
1.
Rifaat Hilal, Saadullah G Aziz, Abdulrahman O Alyoubi, Shabaan Elroby.
“Quantum Topology of the Charge Density of Chemical Bonds. QTAIM
Analysis of the C-Br and O-Br Bonds” , Procedia Computer Science 51,
1872-1877 (2015)
2. Gilbert Grell, Sergey I
Bokarev, Bernd Winter, Robert Seidel, Emad F Aziz, Saadullah G Aziz,
Oliver Kühn. “Multi-reference approach to the calculation of
photoelectron spectra including spin-orbit coupling” , arXiv preprint
arXiv:1506.01826 (2015)
3.
Sean P Platt, Isaac K Attah, Saadullah Aziz, MS El-Shall.
“Communication: Ion mobility of the radical cation dimers:(Naphthalene)
2+• and naphthalene+•-benzene: Evidence for stacked sandwich and T-shape
structures” , JOURNAL OF CHEMICAL PHYSICS 142 (19) (2015)
4.
Basmah H Allehyani, Shaaban A Elroby, Saadullah G Aziz, Rifaat H Hilal.
“Protonation and deprotonation enthalpies of alloxan and implications
for the structure and energy of its complexes with water: a
computational study” , Journal of Biomolecular Structure and Dynamics 33
(4), 897-910 (2015)
5. SG Aziz, AO
Alyoubi, SA Elroby, OI Osman, RH Hilal. “Towards Understanding the
Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab
Initio and Quantum Topology Study” , International journal of molecular
sciences 16 (4), 6783-6800 (2015)
6.
AA Ahmed, S Thiele-Bruhn, SG Aziz, RH Hilal, SA Elroby, AO Al-Youbi, …
“Interaction of polar and nonpolar organic pollutants with soil organic
matter: Sorption experiments and molecular dynamics simulation” ,
Science of The Total Environment 508, 276-287 (2015)
7. R
Hilala, SG Aziza, AO Alyoubia, SA Elrobya. “Ultrafast radiationless
decay mechanisms through conical intersections in cytosine:
Computational insight and topological analysis of the charge density
distributions” , Indian Journal of Chemistry 54, 27-34 (2015)
2014
8.
SG Aziz, SK Elroby, A Alyoubi, R Hilal. “Exploring the Conical
Intersection Seam in Cytosine: A DFT and CASSCF Study ” , Procedia
Computer Science 29, 1384-1391 (2014)
9.
BH Allehyani, SAK Elroby, SG Aziz, RH Hilal. “Origin of the Extra
Stability of Alloxan. A Computation Study” , Procedia Computer Science
29, 1366-1375 (2014)
10.
BH Allehyani, SA Elroby, SG Aziz, RH Hilal. “Electronic structure of
alloxan and its dimers: QM/QD simulations and quantum chemical topology
analysis” , Journal of Biomolecular Structure and Dynamics, 1-29 (2014)
11. RM
El-Shishtawy, SA Elroby, AM Asiri, RH Hilal. “Pyran-Squaraine as
Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the
Electronic Structures and Absorption Properties” , International Journal
of Photoenergy (2014)
12.
AM Hamid, MS El-Shall, R Hilal, S Elroby, SG Aziz. “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” , The Journal of chemical physics 141 (5), 054305
(2014)
13.
AA Ahmed, RH Hilal, MF Shibl. “Hydrogen bond coupling in sodium
dihydrogen triacetate” , Journal of molecular modeling 20 (8), 1-10
(2014)
14. OI Osman,
SA Elroby, SG Aziz, RH Hilal. “Does Prop-2-ynylideneamine, HC≡ CCH= NH,
Exist in Space? A Theoretical and Computational Investigation” ,
International journal of molecular sciences 15 (6), 11064-11081 (2014)
15.
BH Allehyani, SA Elroby, SG Aziz, RH Hilal. “Protonation and
deprotonation enthalpies of alloxan and implications for the structure
and energy of its complexes with water: a computational study” , Journal
of Biomolecular Structure and Dynamics, 1-14 (2014)
16.
AA Ahmed, O Kühn, SG Aziz, RH Hilal, P Leinweber. “How soil organic
matter composition controls hexachlorobenzene–soil-interactions:
Adsorption isotherms and quantum chemical modeling” , Science of the
Total Environment 476, 98-106 (2014)
17.
SG Aziz, SA Elroby, A Alyoubi, OI Osman, R Hilal. “Experimental and
theoretical assignment of the vibrational spectra of triazoles and
benzotriazoles. Identification of IR marker bands and electric response
properties” , Journal of molecular modeling 20 (3), 1-15 (2014)
18. SG
Aziz, WI Hassan, SA Elroby, A Alyoubi, R Hilal. “Ultrafast radiationless
decay mechanisms through conical intersections in cytosine. A new
semi-planar conical intersection” , INDIAN JOURNAL OF CHEMISTRY SECTION
A-INORGANIC BIO-INORGANIC PHYSICAL … (2014)
19.
SG Aziz, SAK Elroby, RH Hilal, OI Osman. “Theoretical and computational
studies of conformation, natural bond orbital and nonlinear optical
properties of cis-N-phenylbenzohydroxamic acid” , Computational and
Theoretical Chemistry 1028, 65-71 (2014)
2013
20.
MS Aljahdali, AA El-Sherif, RH Hilal, AT Abdel-Karim. “Mixed bivalent
transition metal complexes of 1, 10-phenanthroline and
2-aminomethylthiophenyl-4-bromosalicylaldehyde Schiff base:
Spectroscopic, molecular modeling and biological activities” , European
Journal of Chemistry 4 (4), 370-378 (2013)
21.
R Hilal, WMI Hassan, SAK Elroby, SG Aziz. “Theoretical Investigation of
the Dispersion Interaction in Argon Dimer and Trimer” , Procedia
Computer Science 18, 826-834 (2013)
22.
AM Hamid, P Sharma, MS El-Shall, R Hilal, S Elroby, SG Aziz, AO
Alyoubi. “Hydration of the pyrimidine radical cation and stepwise
solvation of protonated pyrimidine with water, methanol, and
acetonitrile” , The Journal of chemical physics 139 (8), 084304 (2013)
23.
SAK Elroby, AA Ahmed, RH Hilal. “Conformational preference and
mechanism of decarboxylation of levodopa. A quantum dynamics/quantum
mechanics study” , International Journal of Quantum Chemistry 113 (16),
1966-1974 (2013)
24.
AA Ahmed, O Kühn, RH Hilal, MF Shibl. “Structure and cooperativity of
the hydrogen bonds in sodium dihydrogen triacetate” , International
Journal of Quantum Chemistry 113 (9), 1394-1400 (2013)
25.
OI Osman, SAK Elroby, RH Hilal, SG Aziz. “Theoretical characterization
of gas-phase thermolysis products of ethane-1, 2-diol, 2-chloroethanol
and 2-fluoroethanol” , Molecular Physics 111 (5), 643-659 (2013)
26.
SAK Elroby, SG Aziz, R Hilal. “Electronic structure and decomposition
reaction mechanism of cyclopropenone, phenylcylopropenone and their
sulfur analogues: a theoretical study” , Journal of molecular modeling
19 (3), 1339-1353 (2013)
27.
SA Hameed, SK Alrouby, R Hilal. “Design of molecular switching and
signaling based on proton transfer in 2-hydroxy Schiff bases: a
computational study” , Journal of molecular modeling 19 (2), 559-569
(2013)
28. R
Hilala, WMI Hassanb, A Alyoubia, SG Aziza, SAK Elrobya. “Intermolecular
interaction in the benzene-Arn and benzene dimer van der Waals
complexes: DFT analysis of the charge distribution and electric response
properties” , Indian Journal of Chemistry 52, 19-27 (2013)
2012
29. OI Osman,
AO Alyoubi, SAK Elroby, RH Hilal, SG Aziz. “Eclipsed Acetaldehyde as a
Precursor for Producing Vinyl Alcohol” , International journal of
molecular sciences 13 (11), 15360-15372 (2012)
30. SAK Elroby,
MSI Makki, TR Sobahi, RH Hilal. “Toward the Understanding of the
Metabolism of Levodopa I. DFT Investigation of the Equilibrium
Geometries, Acid-Base Properties and Levodopa-Water Complexes” ,
International journal of molecular sciences 13 (4), 4321-4339 (2012)
2011
31. R Hilal, MF Shibl,
M El-Deftar. “Electronic Structure of some A3 Adenosine-Receptor
Antagonist——A Structure Activity Relationship” , Journal of Quantum
Information Science 1 (01), 26 (2011)
32. H
Moustafa, MF Shibl, R Hilal, LI Ali, S Abdel Halim. “Electronic
Absorption Spectra of Some Triazolopyrimidine Derivatives” ,
International Journal of Spectroscopy (2011)
33.
MF Shibl, SAK Elroby, RH Hilal. “Solvent and substituent effects on the
electronic structures of triazoles: computational study” , Molecular
Simulation 37 (01), 11-17 (2011)
34.
R Hilal, SAK Elroby. “A QSAR study for 2-(4-aminophenyl)
benzothiazoles: using DFT optimisation of geometry of molecules” ,
Molecular Simulation 37 (01), 62-71 (2011)
Before 2011
Sequential in situ STM imaging of electrodissolving copper in different aqueous acid solutions
ME Vela, G Andreasen, SG Aziz, RC Salvarezza, AJ Arvia
Electrochimica acta 43 (1), 3-12 (1998)
Investigation of the electronic structure of catecholamine neurotransmitters. III. Quantitative analysis of the FT-IR spectra
ARA Samarkandy, SG Aziz, AO Alyoubi, R Hilal
EGYPTIAN JOURNAL OF PHARMACEUTICAL SCIENCES 39 (1/3), 133-146 (1998)
Investigation of the electronic structure of catecholamine neurotransmitters. IV. Nuclear magnetic resonance characteristics
AR Samarkandy, AO Alyoubi, SG Aziz, S Al-Thabaiti, R Hilal
EGYPTIAN JOURNAL OF PHARMACEUTICAL SCIENCES 39 (1/3), 147-158 (1998)
Sequential
in situ STM imaging of electrodissolving copper single-crystal domains
in aqueous perchloric acid: Kinetics and mechanism of the interface
evolution
SG Aziz, ME Vela, G Andreasen, RC Salvarezza, A Hernández-Creus, AJ Arvia
Physical Review B 56 (7), 4166 (1997)
Studies on the Kinetics of Aluminium Metal Dissolution in Aggressive Acid Media Containing Inorganic Anions
SG Aziz, AA El-Awady, BA Abd-El-Nabey
JKAU 9, 101 (1997)
INHIBITIVE ACTION OF N-METHYL DIPYRIDINIUM IODIDE ON THE CORROSION OF ZINCIN HCL
SG Aziz, AY Obaid, AO Alyoubi, AA Abdel Fattah
Corrosion prevention & control 44 (6), 179-182 (1997)
A Molecular Orbital Treatment of the Electronic Structure and Spectra of Aryl Nitrones
S Gary
Science 7 (1) (1995)
Thermodynamic
and kinetic factors in chloride ion pitting and nitrogen donor ligand
inhibition of aluminium metal corrosion in aggressive acid media
AA El-Awady, BA Abd-El-Nabey, SG Aziz
J. Chem. Soc., Faraday Trans. 89 (5), 795-802 (1993)
Kinetic‐thermodynamic
and adsorption isotherms analyses for the inhibition of the acid
corrosion of steel by cyclic and open‐chain amines
AA El‐Awady, BA Abd‐El‐Nabey, SG Aziz
Journal of the Electrochemical Society 139 (8), 2149-2154 (1992)
Structural Effects and Mechanism of the Inhibition of Acid Corrosion of Steel by Some dithiocarbamate derivatives.
S Gary
Corrosion Prevention & Control 38 (3) (1991)
Kinetics and Thermodynamics of the Inhibition of the Acid Corrosion of Steel by Some Macrocyclic ligands
AA El-Awady, BA Abd-El-Nabey, SG Aziz, M Khalifa, HA Al-Ghamedy
International J. Chem 1 (4), 169-179 (1990)
The
production and spectroscopic identification of bromothioborine, BrB S
from the thermolysis of 2, 4, 6-Trisbromo-cyclo-1, 3, 5-trithia-2, 4,
6-triborane,(BrBS) 3
SG Aziz, T Porwol, JD Watts, RJ Suffolk
Inorganica chimica acta 146 (2), 167-171 (1988)
On
the Electronic Structure of Azolides. Part II: Electronic Absorption
Spectra of N-Acylimidazoles. A MO Approach to Cross-and Linear
Conjugation
R Hilal, S Basahel, S Aziz
Applied spectroscopy 40 (4), 556-562 (1986)
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