Zobrazeno 1 - 10
of 54
pro vyhledávání: '"Hanwell Marcus D"'
Autor:
Maffettone, Phillip M., Allan, Daniel B., Campbell, Stuart I., Carbone, Matthew R., Caswell, Thomas A., DeCost, Brian L., Gavrilov, Dmitri, Hanwell, Marcus D., Joress, Howie, Lynch, Joshua, Ravel, Bruce, Wilkins, Stuart B., Wlodek, Jakub, Olds, Daniel
Multimodal characterization is commonly required for understanding materials. User facilities possess the infrastructure to perform these measurements, albeit in serial over days to months. In this paper, we describe a unified multimodal measurement
Externí odkaz:
http://arxiv.org/abs/2301.09177
Autor:
Hanwell Marcus D, Curtis Donald E, Lonie David C, Vandermeersch Tim, Zurek Eva, Hutchison Geoffrey R
Publikováno v:
Journal of Cheminformatics, Vol 4, Iss 1, p 17 (2012)
Abstract Background The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible
Externí odkaz:
https://doaj.org/article/05cc040a76e84b2cb441e73bcce03c48
Autor:
Adams Sam, de Castro Pablo, Echenique Pablo, Estrada Jorge, Hanwell Marcus D, Murray-Rust Peter, Sherwood Paul, Thomas Jens, Townsend Joe
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss 1, p 38 (2011)
Abstract Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed ever
Externí odkaz:
https://doaj.org/article/0a1e0c38161d42fd9490befc2e0c03f4
Autor:
O'Boyle Noel M, Guha Rajarshi, Willighagen Egon L, Adams Samuel E, Alvarsson Jonathan, Bradley Jean-Claude, Filippov Igor V, Hanson Robert M, Hanwell Marcus D, Hutchison Geoffrey R, James Craig A, Jeliazkova Nina, Lang Andrew SID, Langner Karol M, Lonie David C, Lowe Daniel M, Pansanel Jérôme, Pavlov Dmitry, Spjuth Ola, Steinbeck Christoph, Tenderholt Adam L, Theisen Kevin J, Murray-Rust Peter
Publikováno v:
Journal of Cheminformatics, Vol 3, Iss 1, p 37 (2011)
Abstract 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 interoperabilit
Externí odkaz:
https://doaj.org/article/77198d9ee78a43c58a37315d2a6fab02
Publikováno v:
In Cell Reports Physical Science 16 November 2022 3(11)
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and analytics env
Externí odkaz:
http://arxiv.org/abs/1707.04330
The development of scientific software is often a partnership between domain scientists and scientific software engineers. It is especially important to embrace these collaborations when developing advanced scientific software, where sustainability,
Externí odkaz:
http://arxiv.org/abs/1407.5701
Autor:
Katz, Daniel S., Choi, Sou-Cheng T., Lapp, Hilmar, Maheshwari, Ketan, Löffler, Frank, Turk, Matthew, Hanwell, Marcus D., Wilkins-Diehr, Nancy, Hetherington, James, Howison, James, Swenson, Shel, Allen, Gabrielle D., Elster, Anne C., Berriman, Bruce, Venters, Colin
Challenges related to development, deployment, and maintenance of reusable software for science are becoming a growing concern. Many scientists' research increasingly depends on the quality and availability of software upon which their works are buil
Externí odkaz:
http://arxiv.org/abs/1404.7414
Autor:
Hanwell, Marcus D., Perera, Amitha, Turner, Wes, O'Leary, Patrick, Osterdahl, Katie, Hoffman, Bill, Schroeder, Will
Sustainable software ecosystems are difficult to build, and require concerted effort, community norms and collaborations. In science it is especially important to establish communities in which faculty, staff, students and open-source professionals w
Externí odkaz:
http://arxiv.org/abs/1309.2966
Autor:
Hanwell, Marcus D.1,2 (AUTHOR) mhanwell@bnl.gov, Harris, Chris1 (AUTHOR), Genova, Alessandro1 (AUTHOR), Haghighatlari, Mojtaba3 (AUTHOR), El Khatib, Muammar4 (AUTHOR), Avery, Patrick1 (AUTHOR), Hachmann, Johannes3,5,6 (AUTHOR), Jong, Wibe Albert4 (AUTHOR)
Publikováno v:
International Journal of Quantum Chemistry. 1/5/2021, Vol. 121 Issue 1, p1-20. 20p.