Zobrazeno 1 - 10
of 11
pro vyhledávání: '"David Lonie"'
Autor:
Utkarsh Ayachit, Brad Whitlock, Matthew Wolf, Burlen Loring, Berk Geveci, David Lonie, E. Wes Bethel
Publikováno v:
Ayachit, Utkarsh; Whitlock, Brad; Wolf, Matthew; Loring, Burlen; Geveci, Berk; Lonie, David; et al.(2017). The SENSEI Generic In Situ Interface:. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/6w7175nv
The SENSEI generic in situ interface is an API that promotes code portability and reusability. From the simulation view, a developer can instrument their code with the SENSEI API and then make make use of any number of in situ infrastructures. From t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caa478fef0a583cbc48e86c320cfeb85
http://www.escholarship.org/uc/item/6w7175nv
http://www.escholarship.org/uc/item/6w7175nv
Autor:
James H. Money, Ken Martin, David Lonie, Sankhesh Jhaveri, William R. Sherman, Eric T. Whiting, Sandy McKenzie, Patrick O'Leary, Aashish Chaudhary
Publikováno v:
VR
Modern scientific, engineering and medical computational simulations, as well as experimental and observational data sensing/measuring devices, produce enormous amounts of data. While statistical analysis provides insight into this data, scientific v
Publikováno v:
Journal of Chemical Education. 90:651-655
A computational experiment that investigates single-walled carbon nanotubes (SWNTs) has been developed and employed in an upper-level undergraduate physical chemistry laboratory course. Computations were carried out to determine the electronic struct
Autor:
Eva Zurek, David Lonie
Publikováno v:
Computer Physics Communications. 183:690-697
We describe the implementation of XtalComp , an efficient, reliable, and open-source library that tests if two crystal descriptions describe the same underlying structure. The algorithm has been tested and found to correctly identify duplicate struct
Autor:
David Lonie, Eva Zurek
Publikováno v:
Computer Physics Communications. 182:372-387
The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid
Publikováno v:
Computer Physics Communications. 199:178-179
A new version of XtalOpt , a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net . The new version now supports fo
Autor:
Jiechen Chen, David Lonie, Zackary Falls, Jochen Autschbach, Elmer-Rico E. Mojica, Eva Zurek, Amanda Wach, Diana S. Aga
Publikováno v:
Analytical chemistry. 85(18)
An automated stochastic docking program with a graphical user interface, RANDOMDOCK (RD), has been developed to aid the development of molecularly imprinted polymers and xerogels. RD supports computations with ab initio and semiempirical quantum chem
Autor:
Christoph Steinbeck, Nina Jeliazkova, Adam L. Tenderholt, Ola Spjuth, Karol M. Langner, Samuel E. Adams, Rajarshi Guha, Dmitry Pavlov, Peter Murray-Rust, Geoffrey R. Hutchison, Jonathan Alvarsson, Jean-Claude Bradley, Robert M. Hanson, Daniel M. Lowe, Andrew S. Lang, Kevin J. Theisen, David Lonie, Igor V. Filippov, Marcus D. Hanwell, Jérôme Pansanel, Egon Willighagen, Noel M. O'Boyle, Craig A. James
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss 1, p 37 (2011)
Journal of Cheminformatics, 3(1). BioMed Central Ltd
Journal of Cheminformatics
Journal of Cheminformatics, 3(1). BioMed Central Ltd
Journal of Cheminformatics
Background The Blue Obelisk movement was established in 2005 as a response to the lack of Open Data, Open Standards and Open Source (ODOSOS) in chemistry. It aims to make it easier to carry out chemistry research by promoting interoperability between
Autor:
Eva Zurek, David Lonie
Publikováno v:
Computer Physics Communications. 182:2305-2306
Autor:
David Lonie
Publikováno v:
The Medical journal of Australia. 2(20)