David C. Lonie, Ph.D. - Publications

Affiliations: 
2013 Chemistry State University of New York, Buffalo, Buffalo, NY, United States 
Area:
General Chemistry, Computer Science, Physical Chemistry

9 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2015 Falls Z, Lonie DC, Avery P, Shamp A, Zurek E. XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications. DOI: 10.1016/j.cpc.2015.09.018  1
2013 Wach A, Chen J, Falls Z, Lonie D, Mojica ER, Aga D, Autschbach J, Zurek E. Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach. Analytical Chemistry. 85: 8577-84. PMID 23927764 DOI: 10.1021/Ac402004Z  1
2013 Lonie DC, Hooper J, Altintas B, Zurek E. Metallization of magnesium polyhydrides under pressure Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.054107  1
2013 Simpson S, Lonie DC, Chen J, Zurek E. A computational experiment on single-walled carbon nanotubes Journal of Chemical Education. 90: 651-655. DOI: 10.1021/Ed3006067  1
2012 Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. Journal of Cheminformatics. 4: 17. PMID 22889332 DOI: 10.1186/1758-2946-4-17  1
2012 Lonie DC, Zurek E. Identifying duplicate crystal structures: XtalComp, an open-source solution Computer Physics Communications. 183: 690-697. DOI: 10.1016/J.Cpc.2011.11.007  1
2011 O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, et al. Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on. Journal of Cheminformatics. 3: 37. PMID 21999342 DOI: 10.1186/1758-2946-3-37  1
2011 Lonie DC, Zurek E. XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications. 182: 2305-2306. DOI: 10.1016/J.Cpc.2011.06.003  1
2011 Lonie DC, Zurek E. XtalOpt: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications. 182: 372-387. DOI: 10.1016/J.Cpc.2010.07.048  1
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