E-LIB Suche - Ergebnisse für: Pérez-Barcia, Álvaro

1

Effect of the QM Size, Basis Set, and Polarization on QM/MM..:

Pérez-Barcia, Álvaro ; Cárdenas, Gustavo ; Nogueira, Juan J..
Journal of Chemical Information and Modeling. 63 (2023) 3 - p. 882-897 , 2023

Link: https://doi.org/10.1021/..

2

The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: ..:

Queizán, Marta ; Gil-Guerrero, Sara ; Pérez-Barcia, Álvaro.
The Journal of Chemical Physics. 159 (2023) 8 - p. , 2023

Link: https://doi.org/10.1063/..

3

Open questions on toxic heavy metals Cd, Hg and Pb binding ..:

Pérez-Barcia, Álvaro ; Montero-Campillo, M. Merced ; Lamsabhi, Al Mokhtar..
Physical Chemistry Chemical Physics. 24 (2022) 35 - p. 20624-20637 , 2022

Link: https://doi.org/10.1039/..

4

Tracking the Transition from Pericyclic to Pseudopericyclic..:

Pérez-Barcia, Álvaro ; Peña-Gallego, Ángeles ; Mandado, Marcos
The Journal of Physical Chemistry A. 125 (2021) 37 - p. 8337-8344 , 2021

Link: https://doi.org/10.1021/..

5

Characterization of cisplatin/membrane interactions by QM/M..:

Cárdenas, Gustavo ; Pérez-Barcia, Álvaro ; Mandado, Marcos.
Physical Chemistry Chemical Physics. 23 (2021) 36 - p. 20533-20540 , 2021

Link: https://doi.org/10.1039/..

6

Effect of the QM Size, Basis Set, and Polarization on QM/MM..:

Pérez-Barcia, Álvaro ; Cárdenas, Gustavo ; Nogueira, Juan J.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930123/. , 2023

Link: http://www.ncbi.nlm.nih...

7

Open questions on toxic heavy metals Cd, Hg and Pb binding ..:

Pérez-Barcia, Álvaro ; Montero-Campillo, M. Merced ; Lamsabhi, Al Mokhtar..
info:eu-repo/semantics/altIdentifier/doi/10.1039/d2cp02459d. , 2022

Link: https://hal.science/hal-..

8

Open questions on toxic heavy metals Cd, Hg and Pb binding ..:

Pérez-Barcia, Álvaro ; Montero-Campillo, M. Merced ; Lamsabhi, Al Mokhtar..
info:eu-repo/semantics/altIdentifier/doi/10.1039/d2cp02459d. , 2022

Link: https://hal.science/hal-..

9

Open questions on toxic heavy metals Cd, Hg and Pb binding ..:

Pérez-Barcia, Álvaro ; Montero-Campillo, M. Merced ; Lamsabhi, Al Mokhtar..
info:eu-repo/semantics/altIdentifier/doi/10.1039/d2cp02459d. , 2022

Link: https://hal.science/hal-..

10

Open questions on toxic heavy metals Cd, Hg and Pb binding ..:

Pérez-Barcia, Álvaro ; Montero-Campillo, M. Merced ; Lamsabhi, Al Mokhtar..
info:eu-repo/semantics/altIdentifier/doi/10.1039/d2cp02459d. , 2022

Link: https://hal.science/hal-..

11

Open questions on toxic heavy metals Cd, Hg and Pb binding ..:

Pérez-Barcia, Álvaro ; Montero-Campillo, M. Merced ; Lamsabhi, Al Mokhtar..
info:eu-repo/semantics/altIdentifier/doi/10.1039/d2cp02459d. , 2022

Link: https://hal.science/hal-..

12

Tracking the Transition from Pericyclic to Pseudopericyclic..:

Pérez-Barcia, Álvaro ; Peña-Gallego, Ángeles ; Mandado, Marcos
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693182/. , 2021

Link: http://www.ncbi.nlm.nih...

13

Effect of the QM size, basis set, and polarization on QM/MM..:

Perez Barcia, Álvaro ; Cárdenas, Gustavo ; Nogueira Pérez, Juan José.
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-117806GA-I00/ES/DAÑO DE MEMBRANAS Y CONTROL DE CANALES IONICOS FOTOINDUCIDOS. , 2023

Link: http://hdl.handle.net/11..

14

MoBioTools: a toolkit to setup quantum mechanics/molecular ..:

Cárdenas, Gustavo ; Lucia Tamudo, Jesús ; Mateo de la Fuente, Henar...
Journal of Computational Chemistry. , 2022

Link: http://hdl.handle.net/10..

15

Tracking the Transition from Pericyclic to Pseudopericyclic..:

Álvaro Pérez-Barcia (11422124) ; Ángeles Peña-Gallego (2413222) ; Marcos Mandado (1951876)
https://figshare.com/articles/journal_contribution/Tracking_the_Transition_from_Pericyclic_to_Pseudopericyclic_Reaction_Mechanisms_Using_Multicenter_Electron_Delocalization_Analysis_The_1_3_Sigmatropic_Rearrangement/16607846. , 2021

Link: https://doi.org/10.1021/..