Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Camilla Minichino"'
Autor:
Angela Ostuni, Camilla Minichino, Angela Flagiello, Maria Antonietta Castiglione Morelli, Giorgio Matassi, Pietro Pucci, Alfonso Bavoso
The nucleocapsidic protein (NC) of orthoretroviruses has been considered as a promising target for antiretroviral drugs. Compounds, including zinc ejectors and metal derivatives capable to substitute the zinc ion in the nucleocapsidic zinc fingers, h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b18860eb5a1f33a96f843253e834ed4
http://hdl.handle.net/11588/670002
http://hdl.handle.net/11588/670002
Autor:
Camilla Minichino, Gregory A. Voth
Publikováno v:
The Journal of Physical Chemistry B. 101:4544-4552
In this paper we address the issue of how to represent the potential energy surfaces that arise in chemical reactions from coarse grained electronic structure calculations. Using a reductionistic method based on the reaction surface model, we develop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0efa6034cdafc4cad717b4ae5e53a434
https://doi.org/10.1021/jp970036m
https://doi.org/10.1021/jp970036m
Autor:
Camilla Minichino, Vincenzo Barone
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 330:365-376
The formalism of the large amplitude path Hamiltonian provides a theoretical framework for the study of dynamical problems ranging from anharmonic vibrations to unimolecular reactions. A hierarchy of models at different degrees of sophistication can
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bac26a38c5b42e9624503d22c17c7b1f
https://doi.org/10.1016/0166-1280(94)03862-f
https://doi.org/10.1016/0166-1280(94)03862-f
Autor:
Vincenzo Barone, Camilla Minichino
Publikováno v:
The Journal of Chemical Physics. 100:3717-3741
All the stationary points on the S0 surface of H2CS and their quadratic force fields have been determined by correlated methods using large multiply polarized basis sets. Complete quartic force fields of all stationary points and reaction paths conne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c1fcf0b69231e3f5420ea4552c30f25
https://doi.org/10.1063/1.466360
https://doi.org/10.1063/1.466360
Publikováno v:
The Journal of Physical Chemistry. 97:6355-6361
The structure and EPR parameters of dihydronitrosyl radical H 2 NO have been investigated by highly correlated ab-initio methods. The relative stabilities of planar and pyramidal structures have been analyzed in detail, taking also into account the e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e50f75daf506f9c43d302f565ae6ffc3
https://doi.org/10.1021/j100126a008
https://doi.org/10.1021/j100126a008
Publikováno v:
ChemInform. 23
Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state (S0). Global potential‐energy surfaces were constructed using the empirical valence‐bond (EVB) appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d18a1297f08f5f3fd3fa955dc2b82ec
https://doi.org/10.1002/chin.199230030
https://doi.org/10.1002/chin.199230030
Publikováno v:
The Journal of Chemical Physics. 96:4341-4355
Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state (S0). Global potential‐energy surfaces were constructed using the empirical valence‐bond (EVB) appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::108bfce2ac783a3b100a275632fc4082
https://doi.org/10.1063/1.462826
https://doi.org/10.1063/1.462826
Autor:
Camilla Minichino, Giuseppe Lanza
Ab initio computations performed on LaF(3) x Ar(n) (n = 1-21) complexes allow a quantification of the short-range many-body interactions arising in the argon matrix. It is shown that the molecular properties of LaF(3) are strongly influenced by the e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3342a74cd8a0ac76ab321254a2db8afe
http://hdl.handle.net/20.500.11769/60992
http://hdl.handle.net/20.500.11769/60992
Publikováno v:
The Journal of Physical Chemistry. 95:9238-9242
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d679693c3efb329e0bece849ac07742
https://doi.org/10.1021/j100176a038
https://doi.org/10.1021/j100176a038
Autor:
Giuseppe Lanza, Camilla Minichino
MP2 and CCSD(T) ab initio calculations have been carried out to elucidate geometrical structure and vibrational frequencies of representative lanthanide trihalides LnX(3) (Ln = La, Lu; X = F, Cl) explicitly including temperature, anharmonic, inert-ga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f6e91c9d906e70690ccfdff9bd8ce5e
http://hdl.handle.net/20.500.11769/39346
http://hdl.handle.net/20.500.11769/39346