E-LIB Suche - Ergebnisse für: Montero-Cabrera, Luis A

1

Alternative CNDOL Fockians for fast and accurate descriptio..:

Montero-Cabrera, Luis A. ; Montero-Alejo, Ana L. ; Aspuru-Guzik, Alan...
The Journal of Chemical Physics. 160 (2024) 21 - p. , 2024

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

2

1,3 Dipolar Cycloaddition of Münchnones: Factors behind the..:

Bocalandro, Meylin ; González Armesto, Juan J. ; Montero-Cabrera, Luis A..
The Journal of Physical Chemistry A. 127 (2023) 3 - p. 645-660 , 2023

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

3

Electronic Descriptors for Supervised Spectroscopic Predict..:

de Armas-Morejón, Carlos Manuel ; Montero-Cabrera, Luis A. ; Rubio, Angel.
Journal of Chemical Theory and Computation. 19 (2023) 6 - p. 1818-1826 , 2023

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

4

The CNDOL Fockian with the configuration interaction of sin..:

Pérez-Badell, Yoana ; Montero-Cabrera, Luis A.
Molecular Physics. 121 (2022) 1 - p. , 2022

Link: https://doi.org/10.1080/..

5

MCSS-Based Predictions of Binding Mode and Selectivity of N..:

González-Alemán, Roy ; Chevrollier, Nicolas ; Simoes, Manuel..
Journal of Chemical Theory and Computation. 17 (2021) 4 - p. 2599-2618 , 2021

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

6

Quality Threshold Clustering of Molecular Dynamics: A Word ..:

González-Alemán, Roy ; Hernández-Castillo, David ; Caballero, Julio.
Journal of Chemical Information and Modeling. 60 (2019) 2 - p. 467-472 , 2019

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

7

Role of Augmented Basis Sets and Quest for ab Initio Perfor..:

Martínez González, Marco ; Xavier, F. George D. ; Li, Jing...
The Journal of Physical Chemistry A. 124 (2019) 1 - p. 126-134 , 2019

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

8

BitClust: Fast Geometrical Clustering of Long Molecular Dyn..:

González-Alemán, Roy ; Hernández-Castillo, David ; Rodríguez-Serradet, Alejandro...
Journal of Chemical Information and Modeling. 60 (2019) 2 - p. 444-448 , 2019

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

9

Conceptual DFT analysis of the regioselectivity of 1,3-dipo..:

Miranda-Quintana, Ramón Alain ; González, Marco Martínez ; Hernández-Castillo, David...
Journal of Molecular Modeling. 23 (2017) 8 - p. , 2017

Link: https://doi.org/10.1007/..

10

Similarity measures between excited singlet and triplet ele..:

Montero-Cabrera, Luis A. ; Pérez-Badell, Yoana ; Piris, Mario...
Molecular Physics. 114 (2016) 24 - p. 3650-3657 , 2016

Link: https://doi.org/10.1080/..

11

Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor..:

González-Santana, Susana ; Morera-Boado, Cercis ; Montero-Cabrera, Luis A...
The Journal of Physical Chemistry A. 119 (2015) 27 - p. 7038-7051 , 2015

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

12

Integrating sampling techniques and inverse virtual screeni..:

Pérez, Germán M. ; Salomón, Luis A. ; Montero-Cabrera, Luis A...
Molecular Diversity. 20 (2015) 2 - p. 421-438 , 2015

Link: https://doi.org/10.1007/..

13

Influence of diosgenin structure on the polymerization kine..:

Odio, Oscar F. ; Martínez, Ariel ; Martínez, Ricardo..
Journal of Molecular Structure. 985 (2011) 1 - p. 34-47 , 2011

Link: https://doi.org/10.1016/..

14

Quantum relativistic investigation about the coordination a..:

Páez-Hernández, Dayán ; Ramírez-Tagle, Rodrigo ; Codorniu-Hernández, Edelsys..
Polyhedron. 29 (2010) 3 - p. 975-984 , 2010

Link: https://doi.org/10.1016/..

15

Interaction of brassinolide with essential amino acid resid..:

Morera-Boado, Cercis ; Mora-Diez, Nelaine ; Montero-Cabrera, Luis A....
Journal of Molecular Graphics and Modelling. 28 (2010) 7 - p. 604-611 , 2010

Link: https://doi.org/10.1016/..