Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer

The Structure of Boron Monoxide

(2023) Frédéric A. Perras et al.   Journal of the American Chemical Society

A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides

(2022) Bohayra Mortazavi et al.   CARBON

Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning

(2022) Bohayra Mortazavi et al.   CARBON

Ultrahigh strength and negative thermal expansion and low thermal conductivity in graphyne nanosheets confirmed by machine-learning interatomic potentials

(2022) Bohayra Mortazavi et al.   FlatChem

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

(2021) Bohayra Mortazavi et al.   ADVANCED MATERIALS

Theoretical prediction of intrinsic carrier mobility of monolayer C7N6: First-principles study

(2021) Yajing Zhang et al.   PHYSICS LETTERS A

Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials

(2021) Bohayra Mortazavi et al.   CARBON

A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers

(2021) Bohayra Mortazavi et al.   CARBON

Mechanical responses of pristine and defective hexagonal boron-nitride nanosheets: A molecular dynamics investigation

(2020) Mohammad Salavati et al.   Frontiers of Structural and Civil Engineering

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

(2020) Bohayra Mortazavi et al.   COMPUTER PHYSICS COMMUNICATIONS

Super-stretchability in two-dimensional RuCl3 and RuBr3 confirmed by first-principles simulations

(2019) Mohammad Salavati et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Monolayer to Bulk Properties of Hexagonal Boron Nitride

(2018) Darshana Wickramaratne et al.   Journal of Physical Chemistry C

First-principles investigation of mechanical properties of silicene, germanene and stanene

(2017) Bohayra Mortazavi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

A novel approach to calculate thermal expansion of graphene: Molecular dynamics study

(2017) Hamid Ghasemi et al.   European Physical Journal Plus

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Can Two-Dimensional Boron Superconduct?

(2016) Evgeni S. Penev et al.   NANO LETTERS

Experimental realization of two-dimensional boron sheets

(2016) Baojie Feng et al.   Nature Chemistry

Mechanical responses of borophene sheets: a first-principles study

(2016) Bohayra Mortazavi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crown-Ether Derived Graphene Hybrid Composite for Membrane-Free Potentiometric Sensing of Alkali Metal Ions

(2015) Gunnar Olsen et al.   ACS Applied Materials & Interfaces

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

(2015) A. J. Mannix et al.   SCIENCE

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

(2014) Jingsi Qiao et al.   Nature Communications

Stretching and Breaking of Ultrathin MoS2

(2011) Simone Bertolazzi et al.   ACS Nano

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Superior Thermal Conductivity of Single-Layer Graphene

(2008) Alexander A. Balandin et al.   NANO LETTERS

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE