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Bohayra Mortazavi

Leibniz Universität Hannover

60H-index
254Paper Count
1.1WCitation Count
Published Papers 58
Publication Date
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First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications
errMaterials
IF3.2
err2026-02-28
err0
errOAAI
errBohayra Mortazavi; Masoud Shahrokhi; Fazel Shojaei; Xiaoying Zhuang
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Hetero[8]circulene-Based 2D Materials: A DFT Study of Electronic; Mechanical; and Transport Properties
errACS Applied Energy Materials
IF5.5
err2026-01-30
err0
PREAI
errZahra Rastipour; Masoud Shahrokhi; Fazel Shojaei; Xiaoying Zhuang; Bohayra Mortazavi
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Machine learning-assisted first-principles study of structural, electronic, optical, thermal, and mechanical properties of novel s-triazine-based organic framework monolayers
errCarbon
IF11.6
err2025-11-24
err0
errOAAI
errBohayra Mortazavi; Fazel Shojaei; Masoud Shahrokhi; Xiaoying Zhuang
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Microstructural transformation for robust and high-efficiency Zintl thermoelectrics
errNature Communications
IF15.7
err2025-08-15
err0
errOAAI
errMeng Jiang; Qinghua Zhang; Siyuan Zhang; Ming Liu; Yuntian Fu; Zhiyuan Zhang; Xin Ai; Bohayra Mortazavi; Lianjun Wang; Qihao Zhang; Denys Makarov; Wan Jiang
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Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
errINTERNATIONAL JOURNAL OF THERMAL SCIENCES
IF5
err2025-06-19
err0
errOAAI
errRajabpour, Ali; Mortazavi, Bohayra; Mirchi, Pedram; El Hajj, Julien; Guo, Yangyu; Zhuang, Xiaoying; Merabia, Samy
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Hierarchical multiscale fracture modeling of carbon-nitride nanosheet reinforced composites by combining cohesive phase-field and molecular dynamics
errCOMPOSITE STRUCTURES
IF7.1
err2025-03-01
err0
errOAAI
errZhang, Qinghua; Valizadeh, Navid; Liu, Mingpeng; Zhuang, Xiaoying; Mortazavi, Bohayra
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Mechanical Properties of Nanoporous Graphenes: Transferability of Graph Machine-Learned Force Fields Compared to Local and Reactive Potentials
errADVANCED FUNCTIONAL MATERIALS
IF19
err2024-12-15
err1
errOAAI
errKabylda, Adil; Mortazavi, Bohayra; Zhuang, Xiaoying; Tkatchenko, Alexandre
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Hexagonal boron-carbon fullerene heterostructures; Stable two-dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands
errMATERIALS TODAY COMMUNICATIONS
IF4.5
err2023-08-01
err4
errOAAI
errMortazavi, Bohayra; Remond, Yves; Fang, Hongyuan; Rabczuk, Timon; Zhuang, Xiaoying
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A novel two-dimensional C36 fullerene network; an isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness
errMATERIALS TODAY NANO
IF8.2
err2023-03-01
err37
PREAI
errMortazavi, B.; Shojaei, F.; Zhuang, X.
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Atomistic modeling of the mechanical properties: the rise of machine learning interatomic potentials
errMATERIALS HORIZONS
IF10.7
err2023-01-01
err40
errOAAI
errMortazavi, Bohayra; Zhuang, Xiaoying; Rabczuk, Timon; Shapeev, Alexander V.
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Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning
errCARBON
IF11.6
err2022-11-01
err28
errOAAI
errMortazavi, Bohayra; Shojaei, Fazel; Yagmurcukardes, Mehmet; V. Shapeev, Alexander; Zhuang, Xiaoying
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Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning
errBATTERIES-BASEL
IF4.8
err2022-10-19
err7
errOAAI
errMortazavi, Bohayra; Shojaei, Fazel; Shahrokhi, Masoud; Rabczuk, Timon; Shapeev, Alexander, V; Zhuang, Xiaoying
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Optical and thermoelectric properties of non-Janus CuI and AgI, and Janus Cu2BrI and Ag2BrI monolayers by many-body perturbation theory
errPHYSICAL REVIEW B
IF3.7
err2022-09-07
err7
errOAAI
errMohebpour, Mohammad Ali; Mortazavi, Bohayra; Zhuang, Xiaoying; Tagani, Meysam Bagheri
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Machine-Learning-Based Exploration of Bending Flexoelectricity in Novel 2D Van der Waals Bilayers
errADVANCED ENERGY MATERIALS
IF26
err2022-07-21
err18
errOAAI
errJavvaji, Brahmanandam; Zhuang, Xiaoying; Rabczuk, Timon; Mortazavi, Bohayra
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A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides
errCARBON
IF11.6
err2022-07-01
err30
PREAI
errMortazavi, Bohayra; Shojaei, Fazel; Shapeev, Alexander V.; Zhuang, Xiaoying
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Mechanical, optical, and thermoelectric properties of semiconducting ZnIn2X4 (X = S, Se, Te) monolayers
errPHYSICAL REVIEW B
IF3.7
err2022-04-27
err32
PREAI
errMohebpour, Mohammad Ali; Mortazavi, Bohayra; Rabczuk, Timon; Zhuang, Xiaoying; Shapeev, Alexander, V; Tagani, Meysam Bagheri
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A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers
errCARBON
IF11.6
err2022-03-01
err43
PREAI
errMortazavi, Bohayra; Novikov, Ivan S.; Shapeev, Alexander V.
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Intelligent on-demand design of phononic metamaterials
errNANOPHOTONICS
IF6.6
err2022-01-04
err104
errOAAI
errJin, Yabin; He, Liangshu; Wen, Zhihui; Mortazavi, Bohayra; Guo, Hongwei; Torrent, Daniel; Djafari-Rouhani, Bahram; Rabczuk, Timon; Zhuang, Xiaoying; Li, Yan
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Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations
errJOURNAL OF MATERIALS CHEMISTRY C
IF5.1
err2022-01-01
err22
PREAI
errMortazavi, Bohayra; Shahrokhi, Masoud; Zhuang, Xiaoying; Rabczuk, Timon; Shapeev, Alexander, V
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Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials
errCARBON
IF11.6
err2022-01-01
err42
errOAAI
errMortazavi, Bohayra; Rajabpour, Ali; Zhuang, Xiaoying; Rabczuk, Timon; Shapeev, Alexander, V
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Research Directions

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Co-authors
Cooperation Journals
T
Timon Rabczuk
H-index: 132 · Papers: 1.0K
G
Geoffrey A. Ozin
H-index: 116 · Papers: 970
A
Adri C. T. van Duin
H-index: 114 · Papers: 819
C
Costas M. Soukoulis
H-index: 97 · Papers: 540
X
Xiaoying Zhuang
H-index: 92 · Papers: 703
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