Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Sergio, Rampino"'
Autor:
Bernardo Ballotta, Tainah D. Marforio, Sergio Rampino, Emilio Martínez-Núñez, Vincenzo Barone, Mattia Melosso, Andrea Bottoni, Luca Dore
Publikováno v:
ACS Earth and Space Chemistry. 7:1172-1180
A detailed quantum chemical investigation of a new reaction mechanism possibly leading to the formation of cyanoketene (NC–CH═C═O) in the interstellar medium (ISM) was carried out. Different reaction channels have been found by the AutoMeKin pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73e0b8e32e02aa3269f359a4b7ef7040
https://doi.org/10.1021/acsearthspacechem.3c00060
https://doi.org/10.1021/acsearthspacechem.3c00060
Publikováno v:
Physical Chemistry Chemical Physics. 25:14822-14835
The scaled roto-diffusion tensor that includes dissipative and energetic properties of a molecule introduced here describes molecular local and global flexibility allowing a rigorous hierarchical selection of the relevant dynamics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::287ca77e2aae82061f4d3dfdd3500aa6
https://doi.org/10.1039/d3cp01382k
https://doi.org/10.1039/d3cp01382k
Autor:
Luca Sagresti, Sergio Rampino
Publikováno v:
Molecules, Vol 26, Iss 21, p 6409 (2021)
The Charge-Displacement (CD) analysis has proven to be a powerful tool for a quantitative characterization of the electron-density flow occurring upon chemical bonding along a suitably chosen interaction axis. In several classes of interesting interm
Externí odkaz:
https://doaj.org/article/42244a4a011b4692876ea6e63038a15a
Publikováno v:
Molecules, Vol 26, Iss 9, p 2418 (2021)
A framework for the stochastic description of relaxation processes in flexible macromolecules including dissipative effects has been recently introduced, starting from an atomistic view, describing the joint relaxation of internal coordinates and glo
Externí odkaz:
https://doaj.org/article/4518101ae38e4c4f8d920c5fc2b826ae
Publikováno v:
Applied Sciences, Vol 10, Iss 5, p 1872 (2020)
We discuss the implementation of a computer program for accurate calculation of the kinetics of chemical reactions integrated in the user-friendly, multi-purpose Virtual Multifrequency Spectrometer tool. The program is based on the ab initio modeling
Externí odkaz:
https://doaj.org/article/faef39bf8e5142b68d377d5f4835ebaa
Publikováno v:
ACS Earth and Space Chemistry. 5:1071-1082
Cyanoacetaldehyde (NC-CH2CH=O) is considered, together with guanidine and urea, as a precursor of the pyrimidine bases cytosine and uracil. Although it has not yet been detected in the interstellar medium (ISM), several hypotheses have been put forwa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47fff1fde0bafa97464cd8aab534e194
https://doi.org/10.1021/acsearthspacechem.1c00013
https://doi.org/10.1021/acsearthspacechem.1c00013
