Zobrazeno 1 - 10
of 139
pro vyhledávání: '"Jean-louis Rivail"'
Autor:
Jean-Louis Rivail
Les concepts fondamentaux ainsi qu'une présentation en détail de la notion d'orbitales atomiques et moléculaires et de ses applications à divers problèmes. L'ouvrage s'adresse aux ingénieurs, aux étudiants de fin de 2e cycle et de 3e cycle, au
Autor:
Nicholas Bodor, Matt Challacombe, Pavel Hobza, Ming-ju Huang, Eluvathingal D Jemmis, Uzi Kaldor, Boggavarapu Kiran, Jerzy Leszczynski, Paul G Mezey, Daniel Rinaldi, Jean-louis Rivail, Eric Schwegler, Jiri Sponer, Yasuyuki Ishikawa
This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad ran
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed
Publikováno v:
Theoretical Chemistry Accounts. 118:165-171
The cis Gly–Gly peptidic bond observed in dihydrofolate reductase, which takes place between a beta sheet and an alpha helix is chosen as an example to study the various factors which influence this conformation. The peptidic chain of 16 amino acid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8938dcbf3281df7ccd3f335b05262003
https://doi.org/10.1007/s00214-007-0258-x
https://doi.org/10.1007/s00214-007-0258-x
Autor:
Jean-Louis Rivail, Gérald Monard
Publikováno v:
Handbook of Computational Chemistry ISBN: 9789400761698
Handbook of Computational Chemistry
Handbook of Computational Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00516229ed18c5212d12481816f21c04
https://doi.org/10.1007/978-94-007-6169-8_15-2
https://doi.org/10.1007/978-94-007-6169-8_15-2
Publikováno v:
Challenges and Advances in Computational Chemistry and Physics ISBN: 9783319216256
Quantum Modeling of Complex Molecular Systems
Quantum Modeling of Complex Molecular Systems
Addressing the Issues of Non-Additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics, Noad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia, Christophe Narth, Louis Lagarder
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa6ecf03ac4d809292713c181aeedcbb
https://doi.org/10.1007/978-3-319-21626-3
https://doi.org/10.1007/978-3-319-21626-3
Autor:
Jean-Louis Rivail, Manuel Yáñez, Christopher J. Cramer, Michael E. Colvin, Clifford E. Dykstra, Jan H. Jensen, Samuel Krimm, Ajit J. Thakkar
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 764:1-8
Computational tools and the underlying theoretical framework for direct simulation of complex molecular behavior have become extremely sophisticated. Nevertheless, further improvements in speed, accuracy, and usability can be expected. The future app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::451c22e33f5cc8df101684b787e9119e
https://doi.org/10.1016/j.theochem.2006.01.037
https://doi.org/10.1016/j.theochem.2006.01.037
Publikováno v:
Theoretical Chemistry Accounts. 116:664-669
The use of distributed multipoles in the formalism of the reaction field factors allowed us to develop a computational scheme adapted to quantum chemical computations on a molecule solvated by a dielectric continuum. The algorithm used to compute the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::faab97e79aca329ed879f87d89581c79
https://doi.org/10.1007/s00214-006-0112-6
https://doi.org/10.1007/s00214-006-0112-6
Autor:
Xavier Allonas, Jacques Lalevée, Jean-Pierre Fouassier, Daniel Rinaldi, Jean-Louis Rivail, Manuel F. Ruiz Lopez
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2005, 415, pp.202-205
Chemical Physics Letters, Elsevier, 2005, 415, pp.202-205
Despite the great attention on the factors affecting the radical addition efficiency onto a double bond, the solvent influence remains largely unknown and the subject of discussions. In this Letter, the influence of the solvent is examined both exper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3400010833896bf68d9c106a189f43c6
https://doi.org/10.1016/j.cplett.2005.08.137
https://doi.org/10.1016/j.cplett.2005.08.137
Publikováno v:
International Journal of Quantum Chemistry. 96:273-281
A series of molecules leading to resonance-assisted hydrogen bonding has been investigated by means of Becke's three-parameter functional and the gradient-corrected functional of Lee, Yang, and Parr/6-311G(d,p) computations. The solvent (carbon tetra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f67415b7552546992965346d07d5ee2
https://doi.org/10.1002/qua.10569
https://doi.org/10.1002/qua.10569