@inproceedings{54428c7736a9483ea840be99420f748c,
title = "Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment - First experiences",
abstract = "In a joint effort between computer scientists and theoretical chemists new tools have been developed for Grid applications leading to the efficient management of large computational campaigns in the field of quantum chemical calculations. For that purpose, the Vienna Grid Environment (VGE) software has been successfully extended allowing efficient job submission, status control and data retrieval. In addition, the services of the Compchem Virtual Organization of Enabling Grids for E-science (EGEE) Grid environment have been used. Extensive photodynamical simulation runs using the software packages COLUMBUS and NEWTON-X have been performed on the cis-trans isomerization of a model retinal system, aiming at a detailed picture of the primary processes of vision.",
keywords = "Grid computing, Grid middleware, Photodynamics, Quantum chemistry, Web services",
author = "Matthias Ruckenbauer and Ivona Brandic and Siegfried Benkner and Wilfried Gansterer and Osvaldo Gervasi and Mario Barbatti and Hans Lischka",
year = "2007",
doi = "10.1007/978-3-540-74472-6_22",
language = "English",
isbn = "9783540744689",
series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",
publisher = "Springer-Verlag",
number = "PART 1",
pages = "281--294",
booktitle = "Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings",
edition = "PART 1",
note = "null ; Conference date: 26-08-2007 Through 29-08-2007",
}