Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Maria Cecilia Barrera"'
Publikováno v:
ACS Physical Chemistry Au, Vol 1, Iss 1, Pp 54-69 (2021)
Externí odkaz:
https://doaj.org/article/67ddf9f2f9d44e09a44619e11ec62459
Publikováno v:
ACS Physical Chemistry Au, Vol 2, Iss 3, Pp 265-265 (2022)
Externí odkaz:
https://doaj.org/article/a45b72782ff04d2db12ff4565e19363c
Ketones are some of the most widely used solvents, with a variety of applications. In addition, molecules with ketone functional groups feature prominently in pharmaceutical APIs. However, they present a particular challenge for modelling, particular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8426bb23c1de6af54a955a12b1f957b6
http://hdl.handle.net/10773/37909
http://hdl.handle.net/10773/37909
Understanding polarization effects in condensed phases, like liquids and solutions, requires computational methods that can accurately predict dipole moments and energy of polarized molecules. In this paper, we report an improvement and extension of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::638d08a5166912652070efafdccae217
https://strathprints.strath.ac.uk/80113/7/Jorge_etal_JML_2022_The_dipole_moment_of_alcohols_in_the_liquid_phase.pdf
https://strathprints.strath.ac.uk/80113/7/Jorge_etal_JML_2022_The_dipole_moment_of_alcohols_in_the_liquid_phase.pdf
Publikováno v:
ACS Physical Chemistry Au, Vol 1, Iss 1, Pp 54-69 (2021)
ACS Physical Chemistry Au
ACS Physical Chemistry Au
In this paper, we present a new molecular model that can accurately predict thermodynamic liquid state and phase-change properties for organosilicon molecules including several functional groups (alkylsilane, alkoxysilane, siloxane, and silanol). The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab83ce773c08c10dabceab96406da222
http://hdl.handle.net/10773/34114
http://hdl.handle.net/10773/34114
Autor:
Miguel Jorge, Maria Cecilia Barrera
Publikováno v:
Journal of Chemical Information and Modeling
Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is that they do
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19de021d2faca3eded0346c1933a449e
https://strathprints.strath.ac.uk/71382/1/Barrera_Jorge_JCIM_2020_A_polarization_consistent_model_for_alcohols_to_predict_solvation_free_energies.pdf
https://strathprints.strath.ac.uk/71382/1/Barrera_Jorge_JCIM_2020_A_polarization_consistent_model_for_alcohols_to_predict_solvation_free_energies.pdf