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Computational materials science, ISSN 0927-0256, 12/2014, Volume 95, pp. 263 - 270
[Display omitted] •We have generated accurate and publicly available PAW datasets for RE elements... 
Density functional theory | Pseudopotentials | Strongly correlated electron systems | Rare-earth elements | Materials Science | Technology | Materials Science, Multidisciplinary | Science & Technology
Journal Article
03/2015, Applied mechanics and materials, Volume 34-35, 2043
This special collection of 390 peer-reviewed papers was contributed to by researchers from various disciplines: Mechanical Engineering Design, Green... 
Sustainable engineering | Mechanical engineering
eBook
2005, CAMBRIDGE SERIES IN STATISTICAL AND PROBABILISTIC MATHEMATICS., ISBN 052184472X, 529
This detailed introduction to distribution theory uses no measure theory, making it suitable for students in statistics and econometrics as well as for... 
Distribution (Probability theory)
Book
Trends in Genetics, ISSN 0168-9525, 2016, Volume 32, Issue 9, pp. 526 - 529
Journal Article
Applied surface science, ISSN 0169-4332, 10/2017, Volume 418, pp. 406 - 413
...(+)leucine induces a partial transition from sp2 to sp3 character.•Doping of LLZGNR(6,0) with group IB elements(Cu, Ag and Au... 
DFT | Functionalization | Graphene | Bonding | Doping | Solubility | Graphite | Drugs | Drug delivery systems | Specific gravity | Branched chain amino acids | Density functionals | Chemical properties | Electric properties | Vehicles
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 05/2017, Volume 13, Issue 5, pp. 1989 - 2009
We propose a novel, special purpose semiempirical tight binding (TB) method for the calculation of structures, vibrational frequencies, and noncovalent interactions of large molecular systems with 1000 or more atoms... 
Binding | Hydrogen storage | Energy levels | Quantum chemistry | Coordination numbers | Lanthanides | Variations | Atomic properties | Density functional theory | Geometric accuracy | Parameterization | Molecular chains
Journal Article
Acta materialia, ISSN 1359-6454, 2009, Volume 57, Issue 13, pp. 3876 - 3884
The influence of different alloying elements on the lattice parameters and elastic properties of Mg solid solution has been studied using first-principles calculations within the generalized gradient approximation... 
Density functional theory | Magnesium alloys | Elastic behavior | Materials Science | Technology | Materials Science, Multidisciplinary | Metallurgy & Metallurgical Engineering | Science & Technology | Magnesium industry | Thunderstorms | Analysis
Journal Article
Journal Article