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- Iurie RAŢĂ, Alexandre Shvartsburg, M. Horoi, Th . Frauenheim, Kam Wang Siu, Koblar Alan Jackson
- Physical review letters
- 2000

We describe a novel method for the structural optimization of molecular systems. Similar to genetic algorithms (GA), our approach involves an evolving population in which new members are formed by cutting and pasting operations on existing members. Unlike previous GA's, however, the population in each generation has a single parent only. This scheme has… (More)

- Xiuxiang Yuan, Liuxia Liu, Xin Wang, Mingli Yang, Koblar Alan Jackson, Julius Jellinek
- The journal of physical chemistry. A
- 2011

Adsorption of molecular oxygen on Cu(N) (N = 2-10) clusters is investigated using density functional theory under the generalized gradient approximation of Perdew-Burke-Ernzerhof. An extensive structure search is performed to identify low-energy conformations of Cu(N)O(2) complexes. Optimal adsorption sites are assigned for low-energy isomers of the… (More)

- Koblar Alan Jackson, Donald R Uhlmann
- Science
- 1966

33°N, long. 127°W, about 650 km west of Los Angeles. These holes will be drilled to about 300 meters, the depth depending on the maximum which can be attained with one bit because hole reentry will not be feasible. The drilling will test the hypothesis of ocean floor spreading (1) and the generation of long, linear, magnetic anomalies according to the… (More)

- P Bobadova-Parvanova, Koblar Alan Jackson, Shashidhar Srinivas, M. Horoi
- The Journal of chemical physics
- 2005

We investigate the structures and magnetic properties of small Mn(n) clusters in the size range of 2-13 atoms using first-principles density functional theory. We arrive at the lowest energy structures for clusters in this size range by simultaneously optimizing the cluster geometries, total spins, and relative orientations of individual atomic moments. The… (More)

We report low-energy locally stable structures for the clusters Si 20 and Si21 . The structures were obtained by performing geometry optimizations within the local density approximation. Our calculated binding energies for these clusters are larger than any previously reported for this size regime. To aid in the experimental identification of the… (More)

- Olga Guliamov, Leeor Kronik, Koblar Alan Jackson
- The Journal of chemical physics
- 2005

We examine the utility of photoelectron spectroscopy (PES) as a structural probe of Si(n) (-) in the n=20-26 size range by determining isomers and associated photoelectron spectra from first principles calculations. Across the entire size range, we consistently obtain a good agreement between the theory and experiment [Hoffmann et al., Eur. Phys. J. D 16, 9… (More)

- Alexandre Shvartsburg, Robert R. Hudgins, +4 authors Martin F Jarrold
- 1999

The laser desorption of Ck (k ) 60 and 70) fullerene is known to produce a broad distribution of cluster sizes strongly peaking around the integer multiples of original fullerene mass. The “exact dimers” (Cn clusters with n ) 2k) and species with slightly fewer atoms (n even) have been characterized previously as fully coalesced large single-shell… (More)

- Mingli Yang, Koblar Alan Jackson, Christof Köhler, Thomas Frauenheim, Julius Jellinek
- The Journal of chemical physics
- 2006

Using extensive, unbiased searches based on density-functional theory, we explore the structural evolution of Cu(n) clusters over the size range n=8-20. For n=8-16, the optimal structures are plateletlike, consisting of two layers, with the atoms in each layer forming a trigonal bonding network similar to that found in smaller, planar clusters (n<or=6). For… (More)

- Minglong Jiang, Qun Zeng, Tingting Zhang, Mingli Yang, Koblar Alan Jackson
- The Journal of chemical physics
- 2012

The lowest-energy isomers of Cu(N) clusters for N = 20-30 are identified using an unbiased search algorithm and density functional theory calculations. The low-energy structures over this size range are dominated by those based on a 13-atom icosahedral (I(h)) core and a 19-atom double icosahedron (DI(h)) core. A transition in the ground-state isomers from… (More)

- Jennifer L. Docktor, Jay Dornfeld, +6 authors Jie Yang
- 2016

Jennifer L. Docktor, Jay Dornfeld, Evan Frodermann, Kenneth Heller, Leonardo Hsu, Koblar Alan Jackson, Andrew Mason, Qing X. Ryan, and Jie Yang School ofPhysics andAstronomy,University ofMinnesota–TwinCities,Minneapolis,Minnesota 55455,USA Department of Physics, University of Wisconsin–La Crosse, La Crosse, Wisconsin 54601, USA Robbinsdale Armstrong High… (More)