Stability and Strength of Monolayer Polymeric C60

Review of computational approaches to predict the thermodynamic stability of inorganic solids

(2022) Christopher J. Bartel   JOURNAL OF MATERIALS SCIENCE

Existence of BeCN2 and Its First-Principles Phase Diagram: Be and C Introducing Structural Diversity

(2022) Dongbao Luo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the elastic tensors of ultra-thin films: A study of ruthenium

(2022) C. Pashartis et al.   APPLIED SURFACE SCIENCE

Molecular soccer balls connected to make a 2D material

(2022) J. Michael Gottfried   NATURE

Synthesis of a monolayer fullerene network

(2022) Lingxiang Hou et al.   NATURE

The physical significance of imaginary phonon modes in crystals

(2022) Ioanna Pallikara et al.   Electronic Structure

A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network

(2022) Raphael M. Tromer et al.   CHEMICAL PHYSICS LETTERS

Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study

(2022) L.A. Ribeiro et al.   CHEMICAL PHYSICS LETTERS

Monolayer Fullerene Networks as Photocatalysts for Overall Water Splitting

(2022) Bo Peng   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anisotropic Optical, Mechanical, and Thermoelectric Properties of Two-Dimensional Fullerene Networks

(2022) Linfeng Yu et al.   Journal of Physical Chemistry Letters

Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations

(2022) Penghua Ying et al.   Extreme Mechanics Letters

Energy, Phonon, and Dynamic Stability Criteria of Two-Dimensional Materials

(2019) Oleksandr I. Malyi et al.   ACS Applied Materials & Interfaces

Vapor-Phase Growth and Structural Characterization of Single Crystals of Magnesium Doped Two-Dimensional Fullerene Polymer Mg2C60

(2018) Masashi Tanaka et al.   CRYSTAL GROWTH & DESIGN

Chemical and Lattice Stability of the Tin Sulfides

(2017) Jonathan M. Skelton et al.   Journal of Physical Chemistry C

Stability and strength of atomically thin borophene from first principles calculations

(2017) Bo Peng et al.   Materials Research Letters

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

(2016) Liang-Feng Huang et al.   COMPUTATIONAL MATERIALS SCIENCE

Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

(2016) Jonas Nyman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials

(2015) Michael N. Blonsky et al.   ACS Nano

Determination of Phase Stability of Elemental Boron

(2015) Mary Anne White et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Phonon properties, thermal expansion, and thermomechanics of silicene and germanene

(2015) Liang-Feng Huang et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Thermochemical Ranking and Dynamic Stability of TeO2 Polymorphs from Ab Initio Theory

(2014) Volker L. Deringer et al.   CRYSTAL GROWTH & DESIGN

Vibrational and thermodynamic properties of GeSe in the quasiharmonic approximation

(2014) Volker L. Deringer et al.   PHYSICAL REVIEW B

Anisotropic elastic and thermal properties of the double perovskite slab–rock salt layer Ln2SrAl2O7 (Ln=La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure

(2012) Jing Feng et al.   ACTA MATERIALIA

Ionic conductivity in the Mg intercalated fullerene polymer Mg2C60

(2012) Daniele Pontiroli et al.   CARBON

Mechanical properties of graphene and boronitrene

(2012) R. C. Andrew et al.   PHYSICAL REVIEW B

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

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

Thermodynamic stability and unusual strength of ultra-incompressible rhenium nitrides

(2011) R. F. Zhang et al.   PHYSICAL REVIEW B

Ab Initio Thermochemistry of Solid-State Materials

(2010) Ralf Peter Stoffel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS