Abstract: Numerical modeling and theoretical analyses of spatial distribution with detailed set of plasmachemical processes in elegas have been made for a wide range of pressures. Evolution of main ...
A new topology-based method predicts atomic charges in metal-organic frameworks from bond connectivity alone, making large-scale computational screening practical.
Abstract: The magnetic influence of silicon, boron, phosphorous, niobium, as well as Cu in Fe-rich amorphous was studied through ab initio molecular dynamics simulations. The small concentration of ...
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium, Johnson & Johnson Pharmaceutical Research and Development, Molecular Design and ...
† School of Chemical Engineering, Dalian University of Technology, Dalian 116024, People's Republic of China ‡ State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied ...
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