Concepedia
International Journal of Hydrogen Energy · 2023 · 10 citations · 36 references
36
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.6K citations · Full text
Molecular Solid, Crystalline Silicon, Engineering +15
<i>Understanding Molecular Simulation: From Algorithms to Applications</i>
Daan Frenkel, Berend Smit, Mark A. Ratner · Physics Today · 1997 · 5.1K citations
Computer Simulators, Engineering, Physics +11
First-principles calculation of the structure and magnetic phases of hematite
G. Rollmann, Alexander Rohrbach, P. Entel et al. · Physical Review B · 2004 · 469 citations
Magnetic Properties, Engineering, Low-dimensional Magnetism +24
Rotationally invariant <i>ab initio</i> evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey, Peilin Liao, Emily A. Carter · The Journal of Chemical Physics · 2008 · 339 citations
Dft+u Calculations, Dft+u Method, Engineering +16
Electronic, structural, and magnetic effects of 3d transition metals in hematite
Muhammad N. Huda, Aron Walsh, Yanfa Yan et al. · Journal of Applied Physics · 2010 · 152 citations
Magnetic Properties, Engineering, Inorganic Photochemistry +21