Results 291 to 300 of about 1,854,178 (340)

First-Principles Calculations 1

2020
Hartwin Peelaers, Chris G. Van de Walle
openaire   +1 more source

First Principles Calculations

2012
Jérôme Labille, Natalia Pelinovskaya, Céline Botta, Jean-Yves Bottero, Armand Masion, Dilip S. Joag, Richard G. Forbes, Sven Burger, Jan Pomplun, Frank Schmidt, Georgios Veronis, Maxim Sukharev, Muhammad A. Alam, Satish Kumar, Shinji Matsui, Walter Arnold, André Schirmeisen, Udo D. Schwarz, Hendrik Hölscher, Werner Baumgartner, Robert D. Bolskar, Gerard Tobias, Ernest Mendoza, Belén Ballesteros, Jia Grace Lu   +24 more
openaire   +1 more source

Elastic anisotropies and thermal conductivities of WB2 diborides in different crystal structures: A first-principles calculation

, 2018
Ping Li, Lishi Ma, M. Peng, B. Shu, Y. Duan   +4 more
semanticscholar   +1 more source

Atomistic Understanding of Two-dimensional Electrocatalysts from First Principles

Chemical Reviews, 2022
Xunhua Zhao, Yuanyue Liu
exaly  

Anisotropic elasticity and thermal conductivities of (α, β, γ)-LiAlSi2O6 from the first-principles calculation

, 2018
Hongwei Shou, Y. Duan
semanticscholar   +1 more source

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

Advanced Materials, 2021
Bohayra Mortazavi, Mohammad Silani, Evgeny V Podryabinkin   +2 more
exaly  

Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation

, 2017
Hanxing Cao, Zhaobo Zhou, Xiaolong Zhou, J. Cao   +3 more
semanticscholar   +1 more source

First-principles calculation of the mechanical properties of diamond nanothreads

, 2017
J. Silveira, A. Muniz
semanticscholar   +1 more source

First-Principles Calculations 2

2020
openaire   +1 more source

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

, 2016
F. Ersan, A. G. Gökçe, E. Aktürk
semanticscholar   +1 more source