Zobrazeno 1 - 10
of 39
pro vyhledávání: '"S. L. Fornili"'
Publikováno v:
Scopus-Elsevier
Structural and spectroscopic properties of the photoisomers of a nitro-substituted spiropyran have been investigated by performing ab initio molecular orbital (MO) calculations both in vacuo and in hexafluoro-2-propanol solution. Full geometry optimi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8923845d950fad931bcda2c6da8ce384
https://doi.org/10.1016/s0009-2614(00)00095-6
https://doi.org/10.1016/s0009-2614(00)00095-6
Publikováno v:
Journal of the Chemical Society, Faraday Transactions. 94:2755-2762
This paper reports on simulations of a rather large water–trehalose system, based on the AMBER compatible GLYCAM force-field (R. J. Woods, R. A. Dwek, C. J. Edge and B. Fraser-Reid, J. Phys. Chem., 1995, 99, 3832), whose applicability to trehalose
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2face9dcc1af7fb59f7444d79a64523a
https://doi.org/10.1039/a804257h
https://doi.org/10.1039/a804257h
Publikováno v:
Journal of the Chemical Society, Faraday Transactions. 94:2337-2342
The interaction of water with the three phenylenediamine isomers, whose solubility in water is remarkably different, has been investigated by performing quantum mechanical abinitio MO calculations and molecular dynamics simulations, with the aim of s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f758876fe4b31fe036e9982654f7aee
https://doi.org/10.1039/a802815j
https://doi.org/10.1039/a802815j
Publikováno v:
Chemical Physics Letters. 254:283-291
This work concerns solvent-induced interactions and their most familiar subset, hydrophobic interactions. Molecular dynamics simulations allow the eliciting of: (i) the inherently strong non-additivity of solvent-induced forces (SIFs) in water, cause
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dde194df6fea21fde933374013160315
https://doi.org/10.1016/0009-2614(96)00185-6
https://doi.org/10.1016/0009-2614(96)00185-6
Publikováno v:
Chemical Physics Letters. 250:443-449
The water residence time around pairs of simple hydrophilic and hydrophobic solutes, kept immobilized to model groups on slowly diffusing macromolecules, has been investigated along 400 ps molecular dynamics simulations. Results show that the water m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51050b89528949f8b08e0b9353029666
https://doi.org/10.1016/0009-2614(96)00038-3
https://doi.org/10.1016/0009-2614(96)00038-3
Publikováno v:
Measurement Science and Technology. 5:1443-1447
The high-performance and concurrency features of transputers and a mixed-grain approach to parallelism are exploited to provide an existing differential scanning calorimeter with real-time computational capabilities which can be easily increased by a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfe672522d1b67810c80aa6376b72152
https://doi.org/10.1088/0957-0233/5/12/004
https://doi.org/10.1088/0957-0233/5/12/004
Publikováno v:
The Journal of Chemical Physics. 101:2407-2420
A molecular dynamics statistical mechanical simulation study of solvent‐induced forces (SIFs) acting between two fixed model solutes in a bath of 727 water molecules is reported. Simulations were run up to 500 ps on a multiprocessor system, involvi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98fbd9056f061813d34ce6e9e663e453
https://doi.org/10.1063/1.467681
https://doi.org/10.1063/1.467681
Publikováno v:
Journal of Molecular Liquids. 58:117-128
We report on the Monte Carlo perturbative evaluation of the hydration free energy for two unstable, H3O+ and OH−, and one stable, NH4+, ions. Results indicate that, at variance with the stable ion case, water molecules far from the first coordinati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0201100a11bff51b693f55abe82cc268
https://doi.org/10.1016/0167-7322(93)80063-2
https://doi.org/10.1016/0167-7322(93)80063-2
Autor:
Filippo Brugé, S. L. Fornili
Publikováno v:
Journal of Computational Physics. 96:224-228
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcadf6ec8d435f639f938770cadda383
https://doi.org/10.1016/0021-9991(91)90273-n
https://doi.org/10.1016/0021-9991(91)90273-n
Publikováno v:
Makromolekulare Chemie. Macromolecular Symposia. 45:43-52
We report a first set of results of Molecular Dynamics simulations of phase separation in a two-dimensional system of identical particles bearing attachment sites at their surface. Morphology of regions of aggregation so obtained appear similar to im
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7636b18b8a5001f34ce0be8cea2b3c12
https://doi.org/10.1002/masy.19910450108
https://doi.org/10.1002/masy.19910450108