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20042026
most citedScikit-learn: Machine Learning in Python

63.6k citations

Showing 2018 · physics.comp-phShow all

11 papers · 2 filters

physics.comp-ph2018★ 88 cited

Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices

Meysam Makaremi, Bohayra Mortazavi, Timon Rabczuk +2

N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimen…

physics.comp-ph2018★ 23 cited

First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks

Bohayra Mortazavi, Masoud Shahrokhi, Meysam Makaremi +2

In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experim…

physics.comp-ph2018★ 10 cited

A nonlocal operator method for solving partial differential equations

Huilong Ren, Xiaoying Zhuang, Timon Rabczuk

We propose a nonlocal operator method for solving partial differential equations (PDEs). The nonlocal operator is derived from the Taylor series expansion of the unknown field, and…

physics.comp-ph2018★ 91 cited

N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries

Bohayra Mortazavi, Masoud Shahrokhi, Mohamed E. Madjet +3

Since the first report of graphdiyne nanomembranes synthesis in 2010, different novel graphdiyne nanosheets have been fabricated. In a latest experimental advance, triphenylene-gra…

physics.comp-ph2018★ 64 cited

Anisotropic mechanical properties and strain tuneable band-gap in single-layer SiP, SiAs, GeP and GeAs

Bohayra Mortazavi, Timon Rabczuk

In this investigation, we conducted density functional theory simulations to explore the mechanical responses of single-layer GeP, GeAs, SiP and SiAs. In particular, we explored th…

physics.comp-ph2018★ 30 cited

Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation

Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein +2

Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologie…

physics.comp-ph2018★ 136 cited

Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storage

Bohayra Mortazavi, Masoud Shahrokhi, Xiaoying Zhuang +1

Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realiz…

physics.comp-ph2018★ 117 cited

N-Graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability

Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi +2

We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical proper…

physics.comp-ph2018★ 51 cited

Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T' and 1T'/2H heterostructure

Bohayra Mortazavi, Golibjon R Berdiyorov, Meysam Makaremi +1

Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymo…

physics.comp-ph2018★ 14 cited

Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi +4

Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene…

physics.comp-ph2018★ 25 cited

Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides

Bohayra Mortazavi, Golibjon R Berdiyorov, Masoud Shahrokhi +1

Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthes…