Artículos

1. Omar A. Álvarez-Gonzaga, and Juan I. Rodríguez. Machine learning models with different cheminformatics data sets to forecast the power conversion efficiency of organic solar cells. https://arxiv.org/abs/2410.23444 
2. Juan I. Rodríguez*, Ulises A. Vergara-Beltran, “Physics-Inspired Evolutionary Machine Learning Method: From the Schrödinger Equation to an Orbital-Free-DFT Kinetic Energy Functional ” J. Phys. Chem. A. 128, 8787-8794 (2024).
3. H.D. Morales-Rodríguez*, K. Nguyen-B, F. Chen, Q. Shen, R. Tu, L.M. Zhang,F.L. Castillo-Alvarado, J.I. Rodríguez-Hernández*, J.R. Vargas-Garcia* “Modulating the electronic structure of MoS2 nanosheets by Mn doping for improving hydrogen evolution reaction: an experimental and theoretical DFT-QTAIM study" . Materials Today Communications 38, (2024) 107786.

4. A. Vergara-Beltrán and Juan I. Rodríguez. “An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization”. J. Chem. Phys. 159, 124102 (2023).

5. Alireza Tehrani, James S. M. Anderson, Debajit Chakraborty, Juan I. Rodriguez, David C. Thompson, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh, An Information-Theoretic Approach to Basis-Set Fitting of Electron Densities and Other Nonnegative Functions J. Comp. Chem. 44, 1998 (2023).

6. Hector Daniel Morales-Rodriguez, Kien Nguyen-Ba, Fei Chen, Qiang Shen, Rong Tu, Lianmeng Zhang, Fray de Landa Castillo-Alvarado, Juan Ignacio Rodríguez-Hernández, Jorge Roberto Vargas Garcia  Modulating the electronic structure of MoS2 nanosheets by Mn doping for improving hydrogen evolution reaction: an experimental and theoretical DFT-QTAIM study. Sumbmitted to Surf. Sci.

7. Karina G. Madrigal-Carrillo, Juan I. Rodriguez*, Leticia Hernandez-Pichardo,and Elisa Jiménez-Izal*, Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study. Surf. Sci. 599, 154052 (2022).

8. Vera-Iturriaga, K. G. Madrigal-Carrillo, M. L. Hernández-Pichardo, Juan I. Rodrı́guez, E. Jiménez-Izal and J. A. Montoya de la Fuente, A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and A theoretical DFT study” New. J. Chem. 45 (23), 10510 (2021) DOI: 10.1039/d1nj01725j 
9. Juan I. Rodríguez^*, Ulises A. Vergara-Beltran, Jochen Autschbach, “Size evolution study on the electronic and optical properties of gold-cluster complexes Au4-S-CnH2n-S-Au4” Phys. Lett. 732, 136625 (2019).
10. James S. M. Anderson,* Juan I. Rodriguez*, Paul W. Ayers, Daniel E. Trujillo-Gonzalez, Andreas W. Gçtz, Jochen Autschbach, Fray L. Castillo-Alvarado, and Koichi Yamashita “Molecular QTAIM Topology Is Sensitive to Relativistic Corrections” Eur. J. 2019, 25, 2538 – 2544
11. Andreas w. Gotz^*, Juan I. Rodríguez^*, Fray L. Castillo-Alvarado, Daniel E. Trujillo-González , “Van der Waals effects on the structure and optical properties of orfanic photovoltaics ” Int. J. Quantum Chem. 119, e25883 (2019). 
12. David A. Rojas-Gamboa, Juan I. Rodríguez^*, Julian Gonzalez-Ayala, and F. Angulo-Brown "Ecological efficiency of finite-time thermodynamics: A molecular dynamics study", Phys. Rev. E 98, 022130 (2018).
13. Marco Martínez González, Carlos Cardenas, Juan I. Rodríguez, Shubin Liu, Farnaz Heidar-Zadeh, Ramón Alain Miranda Quintana, Paul W. Ayers. “Quantitative Electrophilicity Measures”, Acta Physico-Chimica Sinca Vol. 34 Issue(6):662-674(2018).
14. Juan Pablo Martínez, Daniel Eduardo Trujillo-González, Andreas W. Götz, Fray L. Castillo-Alvarado, and Juan I. Rodríguez^*. “Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics”, J. Phys. Chem. C 121, 37, 20134-20140 (2017).
15. Lingling Wang, Yang Ping,Roya Momen, Alireza Azizi, Tianlv Xu, Juan I.Rodríguez, James S.M. Anderson, Steven R.Kirka, Samantha Jenkins. “Insights into the all-metal [Sb3Au3Sb3]3− sandwich complex from a QTAIM and stress tensor analysis”, Chem. Phys. Lett. 685, 127-132 (2017).
16. James Anderson, Juan I Rodriguez^*, Paul Ayers, and Andreas Götz “Relativistic (SR-ZORA) Quantum Theory of Atoms in Molecules Properties” Comp. Chem. 38, 81 (2017).
17. Juan I Rodriguez^*, Emilbus A Uribe,Maria I. Baltazar-Mendez, FL Castillo-Alvarado, and Israel Gutierrez-Gonzalez. “Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5)”, Chem. Phys. Lett. 660, 287 (2016)
18. Juan I. Rodriguez^*, Cherif. Matta, Emilbus Uribe, Bertha Molina-Brito, F.L. Castillo-Alvarado, and and Andreas Gotz. “A QTAIM topological analysis of the P3HT-PCBM dimer”, Chem. Phys. Lett. 644, 157 (2016). 
19. Daniel E. Trujillo-González, Carolina Ramírez-Romero, Juan I. Rodríguez, Emilbus A. Uribe, “DFT-Chemotopological Study of the 3d Transition Metal Oxides and Dioxygen Complexes” Chem. Phys. Lett. 649, 103 (2016). 
20. Israel Gutiérrez-Gonzalez, Bertha Molina-Brito, Andreas Gotz, F.L. Castillo-Alvarado, and Juan I. Rodriguez^*, “Structural and electronic properties of the P3HT-PCBM dimer: A theoretical Study”, Chem. Phys. Lett. 612, 234 (2014). 
21. Juan I. Rodriguez^*, Maria I. Baltazar-Méndez, Jochen Autschbach, F.L. Castillo Alvarado, “Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects” Phys. J. D 67, 109 (2013).
22. Juan I. Rodriguez^*, Maria I. Baltazar-Méndez, Jochen Autschbach, F.L. Castillo Alvarado, “Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects” Phys. J. D 67, 109 (2013). 
23. Juan I. Rodriguez^*, “An Efficient Method for Computing the QTAIM Topology of a Scalar Field: The Electron Density Case” Com. Chem. 34, 681 (2013). 
24. Juan I. Rodriguez*, Jochen Autschbach, and F.L. Castillo-Alvarado, and María I. Baltazar-Mendez. ““Size evolution Study of "molecular" and "atomic-in-cluster" polarizabilities medium-size gold clusters ”, Chem. Phys. 135, 034109 (2011). 
25. W. Ayers, James M. Anderson, and Juan I. Rodriguez-Hernandez, “How ambiguous is the local kinetic energy?” J. Phys. Chem. A 114, 8884 (2010).
26. Paul Ayers and Juan I. Rodriguez. “Out of one, many – Using moments expansions of the virial relations to deduce universal density functionals from a single system ”, J. Chem. 87, 1540 (2009).
27. Juan I. Rodríguez^*, Paul W. Ayers, Andreas Goetz, and F. L. Castillo-Alvarado. “Virial theorem within the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies” Chem. Phys. 131, 021101 (2009). 
28. Juan I. Rodríguez^*, Richard F. W. Bader, Paul W. Ayers, Carine Michel, Andreas Goetz, and Carles Bo. “A high-performance grid-based method for computing Bader atomic properties” Phys. Lett. 472, 149 (2009). 
29. Juan I. Rodríguez^*, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, and Gabriel Merino. “An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of the zero-flux surfaces” Comput. Chem. 30, 1082 (2009). 
30. Juan I. Rodríguez^*, David C. Thompson, James S. M. Anderson, Jordan Thomson and Paul W. Ayers, “A physically motivated sparse cubature scheme with applications to molecular density functional theory” Phys. A: Math. Theor. 41 (2008) 365. 
31. Juan I. Rodríguez^*, Paul W. Ayers, David C. Thompson, and Andreas M. Köster. “Numerical integration of exchange-correlation energies and potentials using transformed sparse grids” Chem. Phys. 128, 224103, (2008). 
32. Paul W. Ayers , James S. M. Anderson , Juan I. Rodriguez and Zobia Jawed, “Indices for predicting the quality of leaving groups“ Chem. Chem. Phys.,7 (9), 1918 (2005).
33. Ignacio L. Garzón, Marcela R. Beltrán, Gonzalo González, Israél Gutíerrez-González, Karo Michaelian, Juan A. Reyes-Nava, and Juan I. Rodríguez-Hernández,. “Chirality, defects, and disorder in gold clusters” Phys. J D, 24, 105 (2003).
34. Garzón, J. A. Reyes-Nava, J. I. Rodríguez-Hernández, I. Sigal, M. R. Beltrán, K. Michaelian. “Chirality in Bare and Passivated Gold Nanoclusters”, Phys.  Rev. B 66, 073403 (2002).