Zobrazeno 1 - 10
of 42
pro vyhledávání: '"F. Marinetti"'
Autor:
Erol Yildirim, Mine Yurtsever, Ersin Yurtsever, Emanuele Coccia, F. A. Gianturco, F. Marinetti, Enrico Bodo
Publikováno v:
Theoretical Chemistry Accounts. 118:53-65
Ab initio potentials are computed for alkali metal cationic partners interacting with 4He and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec5830fd7cef2e8f0b84351dc3529362
https://doi.org/10.1007/s00214-006-0240-z
https://doi.org/10.1007/s00214-006-0240-z
Autor:
F. A. Gianturco, F. Marinetti
Publikováno v:
Chemical Physics. 399:205-212
Diffusion Monte Carlo (DMC), after Variational Monte Carlo (VMC), calculations are carried out to assess the possible binding and the spatial collocation of the negatively charged LiH− molecule as a single dopant in small clusters of 4He. The numbe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3293311fee79f9ba27441bc62b7fb2c3
https://doi.org/10.1016/j.chemphys.2011.07.003
https://doi.org/10.1016/j.chemphys.2011.07.003
Autor:
Franco A. Gianturco, F. Marinetti
Publikováno v:
Phys. Chem. Chem. Phys.. 13:2136-2144
Quantum Monte Carlo (QMC) stochastic calculations are carried out for a series of mixed rare gas clusters containing He and Ne which further include one H(2)O molecule as a single dopant. The ab initio potentials employed in the calculations, and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4613ca0f83404d27ab0da6e9ab5b4b2
https://doi.org/10.1039/c0cp01342k
https://doi.org/10.1039/c0cp01342k
Autor:
Franco A. Gianturco, Emanuele Coccia, F. Marinetti, D. López-Durán, Enrico Bodo, Ll. Uranga-Piña
Publikováno v:
The Journal of Physical Chemistry A. 111:12289-12294
Ab initio computed interaction forces are employed in order to describe the microsolvation of the A$_2^+(^2\Sigma)$ (A=Li,Na,K) molecular ion in $^4$He clusters of small variable size. The minimum energy structures are obtained by performing energy m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e86e48e7088e918be337efb644acb8c
https://doi.org/10.1021/jp0748361
https://doi.org/10.1021/jp0748361
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 39:S1203-S1213
A newly computed potential energy surface which describes the interaction between the two title partners is employed to evaluate collisional quenching of the rotational levels of the OH−(X1Σ+) anion by 4He atoms at ultralow energies. The calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21aaaad9f30537a750e4428cacf9a2e6
https://doi.org/10.1088/0953-4075/39/19/s27
https://doi.org/10.1088/0953-4075/39/19/s27
Publikováno v:
Journal of Theoretical and Computational Chemistry. :543-564
Accurate, post-Hartree–Fock calculations have been carried out for a broad range of geometries in order to obtain an extended description of the orientational anisotropy and radial strength of the interaction of OH + and OH - ions with the unit spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb76dea4999bf05d63c398b4cbfef692
https://doi.org/10.1142/s0219633606002519
https://doi.org/10.1142/s0219633606002519
Publikováno v:
The journal of physical chemistry. A. 114(36)
The full interaction between formaldehyde and (4)He atoms has been obtained from a first-principle calculation of the forces at play. In order to describe the nanoscopic features of HCHO being solvated in a quantum liquid, further Monte Carlo calcula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::484dfcbede61f66b5b9a4a8387bbfb83
https://pubmed.ncbi.nlm.nih.gov/20462179
https://pubmed.ncbi.nlm.nih.gov/20462179
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 9(17)
We present accurate ab initio calculations of the most stable structures of He n + clusters in order to determine the more likely ionic core arrangements existing after reaching structural equilibrium of the clusters. Two potential energy surfaces ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40f162ff13fbd1b2edd55efb8a221889
https://pubmed.ncbi.nlm.nih.gov/19012312
https://pubmed.ncbi.nlm.nih.gov/19012312
Variational and diffusion Monte Carlo (VMC and DMC) calculations are presented for anionic electrolytes solvated in (4)He. The electrolytes have the general structure X(-)(He)(N), with X=F, Cl, Br and I, and N varying up to 40 (41 for I(-)). The over
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::299db38be170cc38270c5155f81aeaca
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000257537800016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=0c7ff228ccbaaa74236f48834a34396a
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000257537800016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=0c7ff228ccbaaa74236f48834a34396a
Autor:
Ersin Yurtsever, Enrico Bodo, Mine Yurtsever, Franco A. Gianturco, E. Yildrim, Emanuele Coccia, F. Marinetti
Publikováno v:
Journal of Chemical Physics
Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d40ae16a74e336a2aa0d383859b923ba
http://arxiv.org/abs/physics/0702169
http://arxiv.org/abs/physics/0702169