| Electronic structure of six phases of C3N4: a theoretical approach B Molina, LE Sansores Modern Physics Letters B 13, 193-201, 1999 | 73 | 1999 |
| Electronic Structure of Ge3N4 Possible Structures, B Molina, LE Sansores International Journal of Quantum Chemistry 80, 249-257, 2000 | 55 | 2000 |
| Structures and chiroptical properties of the BINAS-monosubstituted Au38(SCH3)24 cluster B Molina, A Sánchez-Castillo, S Knoppe, I Garzón, T Bürgi, ... Nanoscale 5, 10956, 2013 | 46 | 2013 |
| Thiolated Au 18 cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties B Molina, A Tlahuice-Flores Physical Chemistry Chemical Physics 18 (3), 1397-1403, 2016 | 39 | 2016 |
| Reexamination of the origin of the pseudo Jahn–Teller puckering instability in silicene JR Soto, B Molina, JJ Castro Phys Chem Chem Phys 17, 7624, 2015 | 34 | 2015 |
| Stability and Nonadiabatic Effects of the Endohedral Clusters X@Al12 (X = B, C, N, Al, Si, P) with 39, 40, and 41 Valence Electrons B Molina, JR Soto, JJ Castro J. Phys. Chem. C 116, 9290, 2012 | 25 | 2012 |
| Structural and electronic properties of the P3HT–PCBM dimer: A theoretical Study I Gutiérrez-González, B Molina-Brito, AW Götz, FL Castillo-Alvarado, ... Chemical Physics Letters 612, 234-239, 2014 | 24 | 2014 |
| Nonadiabatic structure instability of planar hexagonal gold cluster cation Au7 and its spectral signature JR Soto, B Molina, JJ Castro RSC Advances 4, 8157-8164, 2014 | 16 | 2014 |
| DFT normal modes of vibration of the Au20 cluster B Molina, JR Soto, C A Rev. Mex. Fís. 54, 314, 2008 | 14 | 2008 |
| A QTAIM topological analysis of the P3HT⿿ PCBM dimer JI Rodríguez, CF Matta, EA Uribe, AW Götz, FL Castillo-Alvarado, ... Chemical Physics Letters 644, 157-162, 2016 | 13 | 2016 |
| Pseudo Jahn–Teller effect in the decasilanaphthalene molecule: Towards the origin of the buckling in silicene, B Molina, JJC J. R. Soto Chem Phys 460, 97-100, 2015 | 10 | 2015 |
| On the π Coordination of Organometallic Fullerene Complexes B Molina, L Pérez-Manriquez, R Salcedo Molecules 16, 4652, 2011 | 10 | 2011 |
| DFT/TD-DFT studies on electronic and photophysical properties of Auranofin: A reference Au(I) complex PF Santiago, JRS Mercado, BM Brito Polyhedron 180, 114262, 2020 | 7 | 2020 |
| Competition between Jahn-Teller effect and spin-orbit coupling in Td Au20±γ, γ = 1, 2, 3 B Molina, JR Soto, A Calles Eur. Phys. J. D 51, 225, 2009 | 7 | 2009 |
| Investigation of structural and optoelectronic properties of organic semiconductor film based on 8-hydroxyquinoline zinc ME Sánchez Vergara, L Ramírez Vargas, C Rios, B Molina, R Salcedo Electronics 10 (2), 117, 2021 | 6 | 2021 |
| Hybridization vs. Bond Stretching Isomerism in Ru(II) Cyclometalated Complexes of 2-Phenylpyridine B Molina, L Alexandrova, R LeLagadec, LE Sansores, D Rios-Jara, ... Molecules 17 (1), 34-47, 2011 | 5 | 2011 |
| Halogen-like properties of the Al 13 cluster mimicking astatine B Molina, JR Soto, JJ Castro Physical Chemistry Chemical Physics 20 (17), 11549-11553, 2018 | 4 | 2018 |
| Strong Pseudo Jahn—Teller Effect on the Single Hexagonal Unit of Germanene JR Soto, B Molina, JJ Castro MRS Advances 1, 1591-1596, 2016 | 4 | 2016 |
| Jahn-Teller analysis of the electronic properties of the endohedral clusters M@Al12 (M = B, Al, Ga) and their anions JJ Castro, JR Soto, B Molina AIP Conference Proceedings 1420 (1), 145-150, 2012 | 4 | 2012 |
| Buckling on stanene: the role played by spin-orbit coupling and pseudo Jahn-Teller effect JR Soto, B Molina, JJ Castro MRS Advances 2, 1563-1569, 2017 | 3 | 2017 |
