PyADF—A scripting framework for multiscale quantum chemistry
CR Jacob, SM Beyhan, RE Bulo… - Journal of …, 2011 - Wiley Online Library
Applications of quantum chemistry have evolved from single or a few calculations to more
complicated workflows, in which a series of interrelated computational tasks is performed. In …
complicated workflows, in which a series of interrelated computational tasks is performed. In …
Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets
In recent years, there has been an explosion in the availability of publicly accessible
chemical information, including chemical structures of small molecules, structure-derived …
chemical information, including chemical structures of small molecules, structure-derived …
Grid computing in large pharmaceutical molecular modeling
BL Claus, SR Johnson - Drug discovery today, 2008 - Elsevier
Most major pharmaceutical companies have employed grid computing to expand their
compute resources with the intention of minimizing additional financial expenditure …
compute resources with the intention of minimizing additional financial expenditure …
[PDF][PDF] The MoSGrid Gaussian Portlet–Technologies for the Implementation of Portlets for Molecular Simulations
M Wewior, L Packschies, D Blunk… - Proceedings of the …, 2010 - academia.edu
(Molecular Simulation Grid) web portal is described. This portlet enables scientists in the
field of Computational Chemistry to perform quantum chemical simulations on remote High …
field of Computational Chemistry to perform quantum chemical simulations on remote High …
[引用][C] LE PUBBLICAZIONI SCIENTIFICHE PRODOTTE CON IL CONTRIBUTO DEL CASPUR NEL TRIENNIO 2006-2008
PCONILC DEL CASPUR
[引用][C] Le pubblicazioni scientifiche prodotte con il contributo del CASPUR
C Truini - CASPUR Annual Report, 2009