Calcus: An open-source quantum chemistry web platform
R Robidas, CY Legault - Journal of Chemical Information and …, 2022 - ACS Publications
Computational chemistry is an increasingly active field due to the improvement of computing
resources and theoretical tools. However, its use remains usually limited to technically …
resources and theoretical tools. However, its use remains usually limited to technically …
Study of template interactions in MFI and MEL zeolites using quantum methods
M Sánchez, RD Díaz, T Córdova, G González… - Microporous and …, 2015 - Elsevier
The interactions between zeolites and templates in MFI and MEL (MEL1 and MEL2)
structures combined with different conformations of tetrapropylammonium (TPA) and …
structures combined with different conformations of tetrapropylammonium (TPA) and …
Aging oxidation reactions on atmospheric black carbon by OH radicals. A theoretical modeling study
L Rojas, A Peraza, F Ruette - The Journal of Physical Chemistry A, 2015 - ACS Publications
Aging processes of black carbon (BC) particles require knowledge of their chemical
reactivities, which have impact on cloud condensation nuclei (CCN) activities, radiant …
reactivities, which have impact on cloud condensation nuclei (CCN) activities, radiant …
Calculations of adsorption, coadsorption, diffusion, and reaction barriers of H atoms in the H2 formation on a positively charged coronene
M Sánchez, F Ruette - Chemical Physics Letters, 2020 - Elsevier
DFT-D calculations of adsorption, diffusion and reaction barriers of atomic hydrogen radicals
(radical dot H) to form H 2 on positively charged coronene (Cor+) were studied for cis dimers …
(radical dot H) to form H 2 on positively charged coronene (Cor+) were studied for cis dimers …
[HTML][HTML] EduQuim, una herramienta computacional para el aprendizaje y la enseñanza de Química en la escuela secundaria
W Castillo, F Martínez, LM Álamo, V Sojo, B Ramírez… - Educere, 2017 - redalyc.org
Este trabajo describe el desarrollo de un software educativo (EduQuim) para mejorar y
fomentar la enseñanza y aprendizaje de la química del tercer año de educación básica. Se …
fomentar la enseñanza y aprendizaje de la química del tercer año de educación básica. Se …
Hydrogen atom chemisorption and diffusion on neutral and charged polycyclic aromatic hydrocarbon (PAH) flakes in the interstellar media
M Sánchez, F Ruette - Chemical Physics Letters, 2015 - Elsevier
Hydrogen atoms diffusion on a hydrocarbon flake is studied using PM6 and DFT programs
using as models neutral and positive charged coronene. Chemisorption and potential …
using as models neutral and positive charged coronene. Chemisorption and potential …
Theoretical modeling of surface functionalization of coronene by oxidation reactions with OH
L Rojas, T Pérez, L Donoso, A Peraza… - … Methods in Sciences …, 2014 - content.iospress.com
In this work, we study the interaction between OH radicals with black carbon (BC) modeled
by a coronene molecule by means of quantum chemistry calculations MOPAC, DeMon …
by a coronene molecule by means of quantum chemistry calculations MOPAC, DeMon …
Modeling the interaction of molybdenum species adsorbed on a pyrolytic graphite platform and correlations with XPS spectra at different ETAAS stages
Adsorptions of molybdenum species and interactions on a model pyrolytic graphite platform
(PGP) sites were calculated employing quantum methods (density functional theory (DFT) …
(PGP) sites were calculated employing quantum methods (density functional theory (DFT) …