Results 311 to 320 of about 1,854,178 (340)

Cohesion properties of W/La2O3 interfaces from first principles calculation

, 2015
C. Wei, Qingqiang Ren, Jinglian Fan, H. Gong   +3 more
semanticscholar   +1 more source

First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces

Chemical Reviews, 2006
Christopher J Mundy, I-Feng W Kuo
exaly  

Electronic and optical properties of h-BN nanosheet: A first principles calculation

, 2015
R. Beiranvand, Shahoo Valedbagi
semanticscholar   +1 more source

Electron-phonon interactions from first principles

Reviews of Modern Physics, 2017
Feliciano Giustino
exaly  

First-principles calculation on β-SiC(111)/α-WC(0001) interface

, 2014
N. Jin, Yan-qing Yang, Jian Li, Xian Luo, B. Huang, Q. Sun, Pengfei Guo   +6 more
semanticscholar   +1 more source

First-principles calculation of transport properties of a molecular device

Physical Review Letters, 2000
M. Ventra, S. Pantelides, S. Pantelides, N. D. Lang   +3 more
semanticscholar   +1 more source

First-principles design of strong solids: Approaches and applications

Physics Reports, 2019
Dominik Legut
exaly  

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

, 1994
D. Tannor, B. Marten, R. Murphy, R. Friesner, D. Sitkoff, A. Nicholls, B. Honig, M. Ringnalda, W. Goddard   +8 more
semanticscholar   +1 more source

First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view.

Chemical Reviews, 2012
C. Bonhomme, C. Gervais, F. Babonneau, C. Coelho, F. Pourpoint, T. Azaïs, S. Ashbrook, J. Griffin, J. Yates, F. Mauri, Chris J. Pickard   +10 more
semanticscholar   +1 more source

First-principles theory of dilute magnetic semiconductors

Reviews of Modern Physics, 2010
Lars Bergqvist, Ilja Turek, Biplab Sanyal   +2 more
exaly