699 citations · 988 across the 5 of their papers we have counts for
5 papers
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Ab initio molecular dynamics simulations of Aluminum solvation
M. I. Lubin, J. H. Bylaska, J. H. Weare
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stabl…
Packing Transitions in Nanosized Li Clusters
Ming Wen Sung, Ryoichi Kawai, John H. Weare
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large character of Li leads…
C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations
Peter R. Taylor, Eric Bylaska, John H. Weare +1
Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the s…
Li as a pseudorotating planar cluster
Ryoichi Kawai, Joseph F. Tombrello, John H. Weare
A pseudorotating state of Li observed in a recent EPR experiment is investigated using the local density functional method. The calculated isotropic spin population indicates t…