Results 291 to 300 of about 6,241,670 (306)

Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

Physical Review B, 2017
Fumiyasu Oba, Hiroyuki Hayashi
exaly  

A Full-Potential Local-Orbital Approach to the Density-Functional Calculations of Solids

Journal of the Physical Society of Japan, 1997
Shugo Suzuki, Kenji Nakao
exaly  

Density functional generalized gradient calculations using Slater basis sets

Journal of Chemical Physics, 2002
Aron Cohen
exaly  

Sodium Doping Controlled Synthesis of Monodisperse Lanthanide Oxysulfide Ultrathin Nanoplates Guided by Density Functional Calculations

Angewandte Chemie - International Edition, 2011
Yi Ding
exaly  

Density functional calculations of polysynthetic Brazil twinning in α-quartz

Acta Crystallographica Section A: Foundations and Advances, 2012
Hans Grimmer, Bernard Delley
exaly  

Assessment of density functional methods for nuclear magnetic resonance shielding calculations

Journal of Chemical Physics, 2003
Gabor Magyarfalvi, Peter Pulay
exaly  

Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment

Chemistry - A European Journal, 2012
Jiří Sponer, Marcel Swart, Vladimir Sychrovský   +2 more
exaly  

Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode

ChemPhysChem, 2018
Fangyuan Hu, Xigao Jian, Jinyan Wang
exaly  

Crystal structures of Ni2MnGa from density functional calculations

Phase Transitions, 2005
Alexey Zayak, Waheed Adeniyi Adeagbo, V D Buchelnikov   +2 more
exaly  

Density-functional calculations of the structures, binding energies, and spin multiplicities of Fe–C clusters

Journal of Chemical Physics, 2003
Eva Noya, L J Gallego
exaly