Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Ioannis N. Demetropoulos"'
Autor:
Stylianos Kraounakis, Malamati Louta, Angelos Michalas, Panagiotis Sarigiannidis, Ioannis N. Demetropoulos, Mohammad S. Obaidat
Publikováno v:
IEEE Systems Journal. 9:878-891
Distributed systems built in open competitive and highly dynamic pervasive environments are composed of autonomous entities that act and interact in an intelligent and flexible manner so as to achieve their own goals and aims. System entities may be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::515201f74f5e9e5ccf4a3370ca0f8054
https://doi.org/10.1109/jsyst.2014.2345912
https://doi.org/10.1109/jsyst.2014.2345912
Publikováno v:
Molecular Simulation
Molecular Simulation, Taylor & Francis, 2009, 35 (09), pp.725-736. ⟨10.1080/08927020902833103⟩
Molecular Simulation, Taylor & Francis, 2009, 35 (09), pp.725-736. 〈10.1080/08927020902833103〉
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OpenAIRE
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Molecular Simulation, Taylor & Francis, 2009, 35 (09), pp.725-736. ⟨10.1080/08927020902833103⟩
Molecular Simulation, Taylor & Francis, 2009, 35 (09), pp.725-736. 〈10.1080/08927020902833103〉
Hyper Article en Ligne
OpenAIRE
Trinity's Access to Research Archive
INRIA a CCSD electronic archive server
The recently proposed General Molecular Knotting algorithm and its associated package, MolKnot, introduce programming into certain sections of stereochemistry. This work reports the g-MolKnot procedure that was deployed over the Grid infrastructure;
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9b9e97c9245e08d251fe949e8f9d350
https://doi.org/10.1080/08927020902833103
https://doi.org/10.1080/08927020902833103
Publikováno v:
Chemical Physics Letters. 433:422-426
We propose an algorithm that is capable to produce open knotted alkanes, polyethylene oxides and peptides with high or low steric energy at will. The proposed method is quite efficient for small chain lengths, where all other methods fail. The result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99093156a4935f104720c0d783f26604
https://doi.org/10.1016/j.cplett.2006.11.063
https://doi.org/10.1016/j.cplett.2006.11.063
Publikováno v:
Computer Physics Communications. 175:359-371
The Merlin/MCL optimization environment and the GAMESS-US package were combined so as to offer an extended and efficient quantum chemistry optimization system, capable of implementing complex optimization strategies for generic molecular modeling pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6ea3d1911db6becd6281d0cf95c39ab
https://doi.org/10.1016/j.cpc.2006.04.009
https://doi.org/10.1016/j.cpc.2006.04.009
Publikováno v:
The Journal of Physical Chemistry A. 108:8160-8169
The collective helical vibrations of the Ace-Glyn-NHMe (n = 3, 4, 5, 6, 7, 8) series of molecules were studied. The computational vibration analysis at the DFT PW91XC/6-31+G* level of theory confirmed the kinds of vibrations that were previously desc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::feede1f8cea28469fb86b4e07e8afc32
https://doi.org/10.1021/jp049551s
https://doi.org/10.1021/jp049551s
Publikováno v:
The Journal of Physical Chemistry A. 108:7291-7300
PW91XC functional has recently been assessed for the interaction energies of selected dimers in which the nonbonded interactions play a critical role. In this study, we assess the PW91XC functional with the 6-31+G* basis set for the vibrational spect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f3ea1a07deb28ce475482ab830963e6
https://doi.org/10.1021/jp049563d
https://doi.org/10.1021/jp049563d
Publikováno v:
The Journal of Physical Chemistry A. 106:1661-1669
The H2Sn homologous series is proposed as a model for the collective vibrations of helical molecules. The polysulfane series was selected as the molecular set that resembles most closely a molecular discretization of a continuous helical curve. The c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8b807244d61a264f5bd0d2ff628886e
https://doi.org/10.1021/jp012653n
https://doi.org/10.1021/jp012653n
Publikováno v:
Molecular Simulation. 33:1057-1059
The Triglyceride Reference Database (TRDB) contains conformer libraries of two triglycerides (tributyrin and triacetin) optimized at various levels of theory. The purpose of the TRDB project and its accompanying interface is to generate, store, proce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85a32bc00c62eda2e9da02246f532802
https://doi.org/10.1080/08927020701579337
https://doi.org/10.1080/08927020701579337
Publikováno v:
Journal of Computational Chemistry. 19:1698-1715
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a02a1efbb1d1e2968ba2c79e7b19136d
https://doi.org/10.1002/(sici)1096-987x(19981130)19:15<1698::aid-jcc3>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19981130)19:15<1698::aid-jcc3>3.0.co
Publikováno v:
Computer Physics Communications. 109:250-275
Mcl is the programming language of the Merlin optimization environment. It can be used for the implementation of efficient optimization strategies, abolishing to a great extend the need for user intervention. The language is simple to learn and its s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8e3bc915ad2568b0ca4b119c8193609
https://doi.org/10.1016/s0010-4655(98)00006-x
https://doi.org/10.1016/s0010-4655(98)00006-x