2025
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Structural and electronic properties of graphene-like GeC3 under mechanical strain: a DFT study
NU Ain, A Kanwal, T Aftab, A Jalil, M Aamir
New Journal of Chemistry 49 (10), 4156-4166, 2025
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Electromagnetic wave absorption property of crosslinked holey Fe/FeO/Fe2O3/RGO nanocomposite
X Li, Y Shu, T Zhao, J Zhang, RP Feng, T Jiang, Y Yin
Ceramics International 51 (3), 2974-2984, 2025
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Experimental and computational study of Bi2O3/WO3 heterostructures as efficient solar driven photocatalyst
E Muhammad, T Jan, A Jalil
Inorganic Chemistry Communications 171, 113581, 2025
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High-performance, Self-powered ZnO NWs-ZnSe Heterojunction Photodetectors for Superior Visible and Near-Infrared
Detection
Z Ul-Hassan, S Batool, J Kazmi, S Ali Raza, J Shah, A Jalil, H Kaplan, ...
Journal of Physics D: Applied Physics 58 (10), 2025
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Interlayer regulation of MoS2 nano sheets for enhanced potassium storage in Ni3S4 nanospheres dispersed on
N-doped graphene
MK Sarwar, T Li, H Li, A Jalil, M Noman
Journal of Power Sources 655, 237990, 2025
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Mn-Mo ferrites doped with rare earth element for enhancing EMI shielding: A DFT calculation and experimental
comparison
HMF Shakir, T Zhao, MU Farooq, A Jalil
Journal of Materials Science & Technology 224, 183-190, 2025
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Ultrafast Charge Transfer and Delayed Recombination in a Type-II Ni3TeO6/MoSi2N4 Heterostructure: A Time-Domain
Ab Initio Study
A Kanwal, Y Duan, Z Dong, Z Jiang, H Fan, A Jalil, SRA Raza, ...
ACS Applied Energy Materials, 2025
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Lead-Free KSnX3 [X = Cl, Br, F] Based Perovskite Solar Cell: A DFT Study and SCAPS Simulation
M Mushtaq, A Jalil, RAS Khan, M Aamir, SRA Raza
Journal of Electronic Materials, 1-14, 2025
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Substrate Temperature-Induced Grain Boundary Reduction for High-Efficiency Self-Powered n-V2O5/p-Si Photovoltaic
Heterojunction Devices
J Kazmi, W Ahmad, SRA Raza, JH Shah, A Khan, MA Shahid, M Dayer, ...
Journal of Alloys and Compounds, 178811, 2025
2024
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Machine Learning-Assisted Screening of Hexagonal 2D van der Waals Bilayers for Photocatalysis
A Kanwal, A Jalil, SRA Raza
The Journal of Physical Chemistry C 129 (1), 205-218, 2024
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Thermal annealing and DFT Insights enhance photodetection efficiency in VOx/p-Si heterojunctions
J Kazmi, J Kazmi, SRA Raza, JH Shah, A Jalil, MA Mohamed
Ceramics International 50 (22), 46042-46050, 2024
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Controlled growth of single-walled carbon nanotubes with narrow diameter distribution and high areal density on
Mn-doped ZrO2-supported Fe catalyst
L Yang, T Zhao, A Jalil, Y Yin, Y Shu, T Jiang
Ceramics International 50 (21), 43442-43451, 2024
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The first-principles study of 2D monolayer T-Mo2C as promising anode material for Lithium-ion Batteries
MH Akhlaq, A Jalil
Colloids and Surfaces A: Physicochemical and Engineering Aspects 699, 134628, 2024
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Computational prediction of two dimensional Mo4BC as promising anode material for lithium-ion batteries
MH Akhlaq, A Jalil, A Kanwal, T Aftab, SRA Raza
Journal of Physics and Chemistry of Solids 193, 112174, 2024
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Computational Insight on CsPbX3 (X= Cl, Br, I) and Two-Dimensional MYZ (M= Mo, W; YZ= Se, S) Heterostructures
A Jalil, H Ashraf, S Agathopoulos, A Kanwal, W Mahmood, SRA Raza
Materials Science in Semiconductor Processing 175, 108262, 2024
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MOF Derivatives with Gradient Structure Anchored on Carbon Foam for High‐Performance Electromagnetic Wave
Absorption
W Deng, T Li, H Li, J Abdul, L Liu, A Dang, X Liu, M Duan, H Wu
Small 20 (26), 2309806, 2024
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Electrochemical CC coupling mediated by novel Sn-SnO2 supported Cu single atoms: The case of CO2 conversion to
ethanol
MAZG Sial, N Guo, A Jalil, M Abbas, M Mateen, S Ullah, U Alam, ZM Bhat, ...
Chemical Engineering Journal 489, 151099, 2024
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Modulating oxygen vacancy concentration for selective growth of semiconducting single-walled carbon nanotubes
with narrow diameters
L Yang, T Zhao, A Jalil, H Luo, T Jiang, Y Shu, Y Yin, W Jia
Journal of Materials Science & Technology 174, 44-54, 2024
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Green-route synthesis and ab-initio studies of a highly efficient nano photocatalyst: Ce/zinc-oxide nanopetals
A Hassan, A Jalil, SZ Ilyas, MF Iqbal, SZA Shah, Y Baqir
Heliyon 10 (3), 2024
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Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach
A Jalil, T Zhao, A Kanwal, S Hussain
Surfaces and Interfaces 45, 103927, 2024
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Effect of strain on electronic properties of tri-layer MoS2/h-BN/graphene van der Waals heterostructures
A Kanwal, A Jalil, RA Raza, S Ahmed, T Zhao, A Hassan, SZ Ilyas
Journal of Physics and Chemistry of Solids 185, 111776, 2024
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Computational study of two-dimensional SnGe2N4 as a promising photocatalyst for the oxygen evolution reaction
NU Ain, A Kanwal, A Jalil, CF Dee, T Zhao, SRA Raza, I Ahmad
New Journal of Chemistry 48 (11), 4922-4930, 2024
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Computational prediction of phosphorene and graphene-like AsP3 monolayers
SA Asghar, A Jalil, NU Ain, A Kanwal
New Journal of Chemistry 48 (23), 10599-10606, 2024
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Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe
BB Hanifan, A Jalil, SZ Ilyas, AG Nabi, D Di Tommaso
Materials Advances 5 (10), 4366-4377, 2024
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Photoluminescence properties of double perovskite Ca2LuTaO6:Bi3+/Sm3+ white light emitting phosphors
RKZ Noor Zamin Khan, Sayed Ali Khan, Weilong Chen, Abdul Jalil, ...
Ceramics International, 2233, 2024
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Computational Insights into Schottky Barrier Heights: Graphene and Borophene Interfaces with H and H́-XSi2N4 (X
= Mo, W) Monolayers
A Jalil, T Zhao, A Firdous, A Kanwal, R Raza, A Rafiq
Langmuir 15 (23), 2024
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MoO2/a-CNT/rGO as electrode material for all-in-one flexible supercapacitor with integrated structure and
function
L Yang, H Zhang, J Abdul, T Jiang, Y Shu
Diamond and Related Materials, 2024
2023
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Gas Sensing Properties of Black Phosphorene-Like InP3 Monolayer: A First-Principles Study
A Jalil, T Zhao, U Nosheen, S Ahmed, I Ahmed
Journal of Electronic Materials 52 (10), 6874-6887,2023
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Prediction of direct Z-scheme H and H́-phase of MoSi2N4/MoSX (X= S, Se) van der Waals heterostructures: a
promising candidate for photocatalysis
A Jalil, T Zhao, A Kanwal, I Ahmed
Chemical Engineering Journal 470, 144239,2023
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Precursor concentration-dependent structural, optical and electrical properties of titanium dioxide
nanostructures
A Majeed, MN Ahmed, SRA Raza, A Jalil, AA Khan, A Ahmed
Materials Chemistry and Physics 304, 127786,2023
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Enhancing electromagnetic wave absorption and hydrophobicity/heat insulation properties of coral-like Co/CoO/RGO
aerogels through pore structure regulation
Y Shu, T Zhao, X Li, L Yang, G Abdul Jalil, Feng, Y Li, W Jia, F Luo
Carbon, 118278,2023
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High-efficient electromagnetic wave absorption of coral-like Co/CoO/RGO hybrid aerogels with good hydrophobic
and thermal insulation properties
Y Shu, T Zhao, X Jalil Abdul, Li, L Yang, F Luo
Chemical Engineering Journal, 144535,2023
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Green synthesis and first-principles calculations of a highly efficient antibacterial agent: CuO/Ag
nanocomposites
Y Baqir, MT Tunio, SZ Ilyas, S Agathopoulos, H Mufti, A Jalil, A Hassan
Chemical Papers 77 (5), 2459-2467,2023
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Catalyst regeneration and multicycle growth of high purity and yield semiconducting single-walled carbon
nanotubes
L Yang, T Zhao, A Jalil, T Jiang, Y Shu
Chemical Engineering Journal 462, 142272,2023
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Stable Two Dimensional Na Decorated BeN4: A Potential Candidate for Hydrogen Storage
S Hussain, J Abdul, A Kanwal, S Ahmed, A Hassan
Journal of Computational Electronics 22, 1409–1414,2023
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Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor
U Nosheen, A Jalil, SZ Ilyas, S Ahmed, A Illahi, MA Rafiq
Journal of Computational Electronics 22 (1), 116-127,2023
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Mn-doped ZrO2/Fe catalyst for controlled growth of single-walled carbon nanotubes with narrow diameter
distribution and high density
L Yang, A Jalil, Y Yin, Y Shu, T Jiang
Ceramic International 44 (567), 8990,2023
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Free carrier-mediated ferromagnetism in nonmagnetic ion (Bi–Li) codoped ZnO nanowires
J Kazmi, SRA Raza, W Ahmad, A Masood, A Jalil, AAM Raub, A Abbas, ...
Physical Chemistry Chemical Physics 25 (20), 14206-14218,2023
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Activity competition of catalysts and supports materials on the growth of carbon nanotubes with ZrO2/Fe
catalyst
L Yang, J Abdul, Y Shu, Y Yin, W Jia, T Jiang
Applied Surface Science,2023
2022
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First-Principles Insight into a B4C3 Monolayer as a Promising Biosensor for Exhaled Breath Analysis
U Nosheen, A Jalil, SZ Ilyas, A Illahi, SA Khan, A Hassan
Journal of Electronic Materials 51 (11), 6568-6578
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COVID-19 persuaded lockdown impact on local environmental restoration in Pakistan
SZ Ilyas, A Hassan, SM Hussain, A Jalil, Y Baqir, S Agathopoulos, Z Ullah
Environmental Monitoring and Assessment 194 (4), 272
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Cu ions irradiation-induced defects in graphene and their effects on optical properties
SM Jahanzaib, A Jalil, SO Aisida, Z Tingkai, CF Dee, M Sorokin, I Ahmad, ...
Radiation Physics and Chemistry 193, 110008
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Structural development and luminescent enhancement of CaAlSiN3: Eu2+ phosphor via replacing Al3+ by Ga3+
NZ Khan, SA Khan, A Jalil, F Wang, I Mehmood, MT Abbas, L Ali, ...
Journal of Alloys and Compounds 897, 162485
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Effect of electric field on two-dimensional honeycomb structures from group (III–V)
A Kanwal, A Jalil, SZ Ilyas, S Ahmed, S Agathopoulos, S Znaidia
Journal of Physics and Chemistry of Solids 162, 110507
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Effect of the decrease of Pb concentration on the properties of pentarnary mixed-halide
perovskites CsPb8-xSnxIBr2 and CsPb8-xSnxI2Br (1≤ x≤ 7) for solar-cell applications
H Ahmed, A Jalil, SZ Ilyas, S Agathopoulos, I Ahmed, T Zhao, A Dahshan
Journal of Physics and Chemistry of Solids 161, 110429
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Evaluation of Radio Refractivity in the Troposphere Over the Big Cities of Pakistan
AJYB Syed Zafar Ilyas, Ather Hassan, Nadia Bibi, Hareem Mufti
Journal of Geovisualization and Spatial Analysis 6
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Prediction of atomically thin two-dimensional single monolayer SnGe with high carrier
mobility: a DFT study
H Mufti, A Jalil, SZ Ilyas, S Ahmed, A Hassan, T Zhao
New Journal of Chemistry 46 (11), 5368-5373
2021
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The first-principles prediction of two-dimensional indium-arsenide bilayers
S Ahmed, A Jalil, SZ Ilyas, H Mufti, S Agathopoulos
Materials Science in Semiconductor Processing 134, 106041
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2D CoGeSe3 monolayer as a visible-light photocatalyst with high carrier mobility:
Theoretical prediction
A Jalil, SZ Ilyas, S Agathopoulos, A Qureshi, I Ahmed, T Zhao
Applied Surface Science 565, 150588
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DFT Study of Lead-Free Mixed-Halide Materials Cs2X2Y2 (X, Y = F, Cl, Br, I) for
Optoelectronic Applications
H Ahmed, SZ Ilyas, A Jalil, S Agathopoulos, A Dahshan
Journal of Electronic Materials 50 (10), 5647-5655
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Development of structure and tuning ability of the luminescence of lead-free halide
perovskite nanocrystals (NCs)
SA Khan, C Li, A Jalil, X Xin, M Rauf, J Ahmed, MAM Khan, B Dong, J Zhu,...
Chemical Engineering Journal 420, 127603
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Synthesis, structure and photoluminescence properties of Ca2YTaO6: Bi3+/Eu3+ double
perovskite white light emitting phosphors
NZ Khan, SA Khan, L Zhan, A Jalil, J Ahmed, MAM Khan, MT Abbas, ...
Journal of Alloys and Compounds 868, 159257
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C ions irradiation induced defects analysis and effects on optical properties of TiO2
Nanoparticles
A Farooq, SO Aisida, A Jalil, CF Dee, PC Ooi, M Sorokin, N Jabeen, ...
Journal of Alloys and Compounds 863, 158635
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Ab-initio characterization of B4C3 monolayer as a toxic gases sensing material
S Ahmed, A Jalil, SZ Ilyas, A Hassan, A Ilahi, I Ahmed, M Khan, Q Khan
Applied Surface Science 544, 148877
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Ab-initio study of molybdenum carbide (Mo2C) as an adsorption-based filter
A Hassan, SZ Ilyas, S Ahmed, F Niaz, A Jalil, Q Khan
Physics Letters A 392, 127119
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Evaluation of adverse effects of particulate matter on human life
A Hassan, SZ Ilyas, S Agathopoulos, SM Hussain, A Jalil, S Ahmed, ...
Heliyon 7 (2)
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Optoelectronic and solar cell applications of ZnO nanostructures
R Zahoor, A Jalil, SZ Ilyas, S Ahmed, A Hassan
Results in Surfaces and Interfaces 2, 100003
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A new 2D Si3X (X= S, O) direct band gap semiconductor with anisotropic carrier
mobility
A Jalil, SZ Ilyas, S Ahmed, A Hassan, D Li, K Musselman, Q Khan
Surface Science 704, 121736
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Photocatalytic degradation of methylene blue using polyaniline-based silver-doped
zinc sulfide (PANI-Ag/ZnS) composites
S Mazhar, UY Qazi, N Nadeem, PD Rahat Javaid, M Zahid, A Jalil, F Khan, ...
Environmental Science and Pollution 11
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Monetization of the environmental damage caused by fossil fuels
AJZU Ather Hassan, Syed Zafar Ilyas
Environmental Science and Pollution Research 217
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Ligand Exchange Reaction in [Co4O4]-Cobalt Cubane: a Versatile Strategy Towards the
Preparation of Cobalt Cubane-based Functional Small Molecules and Polymeric Materials
ZT Muhammad Waqas Ishaq, Raziq Nawaz, Lianwei Li, Abdul Jalil, Muhammad Ali Hashmi
Journal of Molecular Structure
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New physical insight into crystal structure, luminescence and optical properties of
YPO4: Dy3+/Eu3+/Tb3+ single-phase white-light-emitting phosphors
SA Khan, A Jalil, QU Khan, RM Irfan, I Mehmood, K Khan, M Kiani, ...
Journal of Alloys and Compounds 817, 152687
2020
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New physical insight into crystal structure, luminescence and optical properties of
YPO4: Dy3+/Eu3+/Tb3+ single-phase white-light-emitting phosphors
SA Khan, A Jalil, QU Khan, RM Irfan, I Mehmood, K Khan, M Kiani, ...
Journal of Alloys and Compounds 817, 152687
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A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties
toward the hydrogen evolution reaction
A Jalil, Z Zhuo, Z Sun, F Wu, C Wang, X Wu
Journal of Materials Chemistry A 8 (3), 1307-1314
2019
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Temperature dependent charge conduction and relaxation mechanism study of
nano-structure WO3 by impedance spectroscopy
AA Khan, MN Khan, M Iqbal, A Majeed, A Jalil, S Mukhtar, M Javed
Materials Research Express 6 (12), 1250a5
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New physical insight in structural and electronic properties of InSb nano-sheet being
rolled up into single-wall nanotubes
A Jalil, S Agathopoulos, NZ Khan, SA Khan, M Kiani, K Khan, L Zhu
Applied Surface Science 487, 550-557
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NiCoFe oxide amorphous nanohetrostructres for oxygen evolution reaction
MAZG Sial, S Baskaran, A Jalil, SH Talib, H Lin, Y Yao, Q Zhang, H Qian,...
International Journal of Hydrogen Energy 44 (41), 22991-23001
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Facile synthesis of Gd and Sn co-doped BiFeO3 supported on nitrogen doped graphene
for enhanced photocatalytic activity
M Kiani, AB Kiani, SA Khan, S ur Rehmana, QU Khan, I Mahmood, ...
Journal of Physics and Chemistry of Solids 130, 222-229
2018
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Refining Defect States in W18O49 by Mo Doping: A Strategy for Tuning N2 Activation
towards Solar-Driven Nitrogen Fixation
N Zhang, A Jalil, D Wu, S Chen, Y Liu, C Gao, W Ye, Z Qi, H Ju, C Wang, ...
Journal of the American Chemical Society 140 (30), 9434-9443
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Magnetic and electronic properties of single-walled Mo2C nanotube: a first-principlesstudy
A Jalil, Z Sun, D Wang, X Wu
Journal of Physics: Condensed Matter 30 (15), 155305
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A new phase of the two-dimensional ReS2 sheet with tunable magnetism
Z Sun, H Lv, Z Zhuo, A Jalil, W Zhang, X Wu, J Yang
Journal of Materials Chemistry C 6 (5), 1248-1254