Publications
-- 2024 --
45. Gallardo-Rosas, D.; Guevara-Vela, J. M.; Rocha-Rinza, T.; Toscano, R. A.; López-Cortés, J. G.; Ortega-Alfaro, M. C.; "Structure and isomerization behavior relationships of new push–pull azo-pyrrole photoswitches"; Org. Biomol. Chem., 2024, 22(20), 4123-4134. doi: 10.1039/D4OB00417E
44. Rosales-Amezcua, S. C.; Ballinas-Indili, R.; López-Reyes, M. E.; Guevara-Vela, J. M.; Rocha-Rinza, T.; Toscano, R. A.; Álvarez-Toledano, C.; "Synthesis of Functionalized Tetrasubstituted Allenes by the Addition of Bis(trimethylsilyl) ketene Acetals to Ynones Catalyzed by Gold(I)"; J. Org. Chem., 2024. doi: 10.1021/acs.joc.3c02550
43. Gallegos, M.; Del Amo, V.; Guevara-Vela, J. M.; Moreno-Alcántar, G.; Martín Pendás, Á.; "Radical revelations: the pnictogen effect in linear acetylenes"; Phys. Chem. Chem. Phys., 2024. doi: 10.1039/D3CP06324K
42. Bahena-Méndez, C. E.; Guevara-Vela, J. M.; Rocha-Rinza, T.; "Aqueous microsolvation of bivalent Cu, Zn and Cd. Quantum chemical topology analyses of cooperativity, anticooperativity and covalency"; J. Mol. Liq., 2024, 397, 124068. doi: 10.1016/j.molliq.2024.124068
-- 2023 --
41. Guevara-Vela, J. M.; Rocha-Rinza, T.; Rodríguez-Kessler, P. L.; Muñoz-Castro, A.; "On the structure and electronic properties of Ptn clusters: new most stable structures for n= 16–17"; Phys. Chem. Chem. Phys., 2023, 25(42), 28835-28840. doi: 10.1039/D3CP04455F
40. Guevara-Vela, J. M.; Sauza-de la Vega, A.; Gallegos, M.; Martín Pendás, Á.; Rocha-Rinza, T.; "Wave function analyses of scandium-doped aluminium clusters, AlnSc (n= 1–24), and their CO2 fixation abilities"; Phys. Chem. Chem. Phys., 2023, 25(28), 18854-18865. doi: 10.1039/D3CP01730C
39. Shao, W.; Guevara-Vela, J. M.; Fernández-Caballero, A.; Liu, S.; LLorca, J.; "Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects"; Acta Mater., 2023, 253, 118962. doi: 10.1016/j.actamat.2023.118962
38. Martín Pendás, Á.; Francisco, E.; Suárez, D.; Costales, A.; Díaz, N.; Munárriz, J.; Rocha-Rinza, T.; Guevara-Vela, J. M.; "Atoms in molecules in real space: a fertile field for chemical bonding"; Phys. Chem. Chem. Phys., 2023, 25(15), 10231-10262. doi: 10.1039/D2CP05540F
37. Madrona, C.; Hong, S.; Lee, D.; García-Pérez, J.; Guevara-Vela, J. M.; Gavito, R. B.; Mikhalchan, A.; Llorca, J.; Ku, B.-C.; Granados, D.; Hwang, J. Y.; Vilatela, J. J.; "Continuous intercalation compound fibers of bromine wires and aligned CNTs for high-performance conductors"; Carbon, 2023, 204, 211-218. doi: 10.1002/cphc.202200455
-- 2022 --
36. Zapata-Acevedo, C. A.; Guevara-Vela, J. M.; Popelier, P. L. A.; Rocha-Rinza, T.; "Binding Energy Partition of Promising IRAK-4 Inhibitor (Zimlovisertib) for the Treatment of COVID-19 Pneumonia"; ChemPhysChem, 2022, 23(24), e202200455. doi: 10.1002/cphc.202200455
35. Gallegos, M.; Barrena-Espés, D.; Guevara-Vela, J. M.; Rocha-Rinza, T.; Martín Pendás, Á.; "A QCT view of the interplay between hydrogen bonds and aromaticity in small CHON derivatives"; Molecules, 2022, 27(18), 6039. doi: 10.3390/molecules27186039
34. Aristizabal-Ferreira, V. A.; Guevara-Vela, J. M.; Sauza-de la Vega, A.; Martín Pendás, Á.; Fuentes-Pineda, G.; Rocha-Rinza, T.; "Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks"; Theor. Chem. Acc., 2022, 141(4), 19. doi: 10.1007/s00214-022-02875-9
33. Gallegos, M.; Guevara-Vela, J. M.; Martín Pendás, Á.; "NNAIMQ: A neural network model for predicting QTAIM charges"; J. Chem. Phys., 2022, 156(1). doi: 10.1063/5.0076896
32. Salazar-Lozas, H.; Guevara-Vela, J. M.; Martín Pendás, Á.; Francisco, E.; Rocha-Rinza, T.; "Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach"; Phys. Chem. Chem. Phys., 2022, 24(32), 19521-19530. doi: 10.1039/d2cp02013k
31. Martínez-Alonso, C.; Guevara-Vela, J. M.; LLorca, J.; "Understanding the effect of mechanical strains on the catalytic activity of transition metals"; Phys. Chem. Chem. Phys., 2022, 24(8), 4832-4842. doi: 10.1039/d1cp05436h
30. Guevara-Vela, J. M.; Hess, K.; Rocha-Rinza, T.; Martín Pendás, Á.; Flores-Álamo, M.; Moreno-Alcántar, G.; "Stronger-together: the cooperativity of aurophilic interactions"; Chem. Commun., 2022, 58(9), 1398-1401. doi: 10.1039/d1cc05241a
-- 2021 --
29. Caballero-Muñoz, A.; Guevara-Vela, J. M.; Fernández-Alarcón, A.; Valentín-Rodríguez, M. A.; Flores-Álamo, M.; Rocha-Rinza, T.; Torrens, H.; Moreno-Alcántar, G.; "Structural Diversity and Argentophilic Interactions in Small Phosphine Silver(I) Thiolate Clusters"; Eur. J. Inorg. Chem., 2021, 2021(27), 2702-2711.. doi: 10.1002/ejic.202100336
28. Gallegos, M.; Guevara-Vela, J. M.; Valentín-Rodríguez, M. A.; Costales, A.; Rocha-Rinza, T.; Martín Pendás, Á.; "On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds"; Molecules, 2021, 26(14), 4196. doi: 10.3390/molecules26144196
27. Sauza-de la Vega, A.; Rocha-Rinza, T.; Guevara-Vela, J. M.; "Cooperativity and Anticooperativity in Ion-Water Interactions: Implications for the Aqueous Solvation of Ions"; ChemPhysChem, 2021, 22(12), 1269-1285. doi: 10.1002/cphc.202000981
26. Martínez-Alonso, C.; Guevara-Vela, J. M.; LLorca, J.; "The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals"; Phys. Chem. Chem. Phys., 2021, 23(37), 21295-21306. doi: 10.1039/d1cp03312c
25. Fernández-Alarcón, A.; Guevara-Vela, J. M.; Casals-Sainz, J. L.; Francisco, E.; Costales, A.; Martín Pendás, Á.; Rocha-Rinza, T.; "The nature of the intermolecular interaction in (H2X)2 (X= O, S, Se)"; Phys. Chem. Chem. Phys., 2021, 23(16), 10097-10107. do: 10.1039/d1cp00047k
-- 2020 --
24. Fernández-Alarcón, A.; Guevara-Vela, J. M.; Casals-Sainz, J. L.; Francisco, E.; Costales, A.; Martín Pendás, Á.; Rocha-Rinza, T.; "Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer"; Chem. Eur. J., 2020, 26(71), 17035-17045. doi: 10.1002/chem.202002854
23. Guevara-Vela, J. M.; Francisco, E.; Rocha-Rinza, T.; Martín Pendás, Á.; "Interacting quantum atoms—a review"; Molecules, 2020, 25(17), 4028.. doi: 10.3390/molecules25174028
22. Castor-Villegas, V. M.; Guevara-Vela, J. M.; Vallejo Narvaez, W. E.; Martín Pendás, Á.; Rocha-Rinza, T.; Fernández-Alarcón, A.; "On the strength of hydrogen bonding within water clusters on the coordination limit"; J. Comput. Chem., 2020, 41(26), 2266-2277. doi: 10.1002/jcc.26391
21. Moreno-Alcántar, G.; Turcio-García, L.; Guevara-Vela, J. M.; Romero-Montalvo, E.; Rocha-Rinza, T.; Martín Pendás, Á.; Flores-Álamo, M.; Torrens, H.; "Directing the crystal packing in triphenylphosphine gold (I) thiolates by ligand fluorination"; Inorg. Chem., 2020, 59(13), 8667-8677. doi: 10.1021/acs.inorgchem.9b03131
20. Casals-Sainz, J. L.; Guevara-Vela, J. M.; Francisco, E.; Rocha-Rinza, T.; Martín Pendás, Á.; "Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy"; J. Comput. Chem., 2020, 41(13), 1234-1241.. doi: 10.1002/jcc.26169
19. Jiménez-Grávalos, F.; Casals-Sainz, J. L.; Francisco, E.; Rocha-Rinza, T.; Martín Pendás, Á.; Guevara-Vela, J. M.; "DFT performance in the IQA energy partition of small water clusters"; Theor. Chem. Acc., 2020, 139(1), 5. doi: 10.1007/s00214-019-2514-2
-- 2019 --
18. Casals-Sainz, J. L.; Guevara-Vela, J. M.; Francisco, E.; Rocha-Rinza, T.; Martín Pendás, Á.; "Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy"; J. Comput. Chem., 2019, 41(13), 1234-1241. doi: 10.1002/chem.201902369
17. Fernández-Alarcón, A.; Casals-Sainz, J. L.; Guevara-Vela, J. M.; Costales, A.; Francisco, E.; Martín Pendás, Á.; Rocha-Rinza, T.; "Partition of electronic excitation energies: the IQA/EOM-CCSD method"; Phys. Chem. Chem. Phys., 2019, 21(25), 13428-13439. doi: 10.1039/C9CP00530G
-- 2018 --
16. Moreno-Alcántar, G.; Hernández-Toledo, H.; Guevara-Vela, J. M.; Rocha-Rinza, T.; Martín Pendás, Á.; Flores-Álamo, M.; Torrens, H.; "Stability and trans influence in fluorinated gold (I) coordination compounds"; Eur. J. Inorg. Chem., 2018, 2018(40), 4413-4420. doi: 10.1002/ejic.201800567
15. Guevara-Vela, J. M.; Ochoa-Resendiz, D.; Costales, A.; Hernández-Lamoneda, R.; Martín Pendás, Á.; "Halogen bonds in clathrate cages: a real space perspective"; ChemPhysChem, 2018, 19(19), 2512-2517. doi: 10.1002/cphc.201800474
-- 2017 --
14. Casalz-Sainz, J. L.; Guevara-Vela, J. M.; Francisco, E.; Rocha-Rinza, T.; Martín Pendás, Á.; "Where does electron correlation lie? Some answers from a real space partition"; ChemPhysChem, 2017, 18(24), 3553-3561. doi: 10.1002/cphc.201700940
13. Guevara-Vela, J. M.; Romero-Montalvo, E.; del Río-Lima, A.; Martín Pendás, Á.; Hernández-Rodríguez, M.; Rocha-Rinza, T.; "Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB)"; Chem. Eur. J., 2017, 23(65), 16605-16611. doi: 10.1002/chem.201703436
12. Moreno-Alcántar, G.; Guevara-Vela, J. M.; Delgadillo-Ruíz, R.; Rocha-Rinza, T.; Martín Pendás, Á.; Flores-Álamo, M.; Torrens, H.; "Structural effects of trifluoromethylation and fluorination in gold (I) BIPHEP fluorothiolates"; New J. Chem., 2017, 41(19), 10537-10541. doi: 10.1039/C7DT00961E
11. Moreno-Alcántar, G.; Hess, K.; Guevara-Vela, J. M.; Rocha-Rinza, T.; Martín Pendás, Á.; Flores-Álamo, M.; Torrens, H.; "π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold (I)"; Dalton Trans., 2017, 46(37), 12456-12465. doi: 10.1039/C7NJ02202F
10. Guevara-Vela, J. M.; Rocha-Rinza, T.; Martín Pendás, Á.; "Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density"; Theor. Chem. Acc., 2017, 136, 1-5. doi: 10.1007/s00214-017-2084-0
9. Jara-Cortés, J.; Guevara-Vela, J. M.; Martín Pendás, Á.; Hernández-Trujillo, J.; "Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective"; J. Comput. Chem., 2017, 38(13), 957-970. doi: 10.1002/jcc.24769
8. Romero-Montalvo, E.; Guevara-Vela, J. M.; Narváez, W. E. V.; Costales, A.; Martín Pendás, Á.; Hernández-Rodríguez, M.; Rocha-Rinza, T.; "The bifunctional catalytic role of water clusters in the formation of acid rain"; Chem. Commun., 2017, 53(25), 3516-3519. doi: 10.1039/C6CC09616F.
7. Martín Pendás, Á.; Guevara-Vela, J. M.; Crespo, D. M.; Costales, A.; Francisco, E.; "An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor"; Phys. Chem. Chem. Phys., 2017, 19(3), 1790-1797. doi:10.1039/C6CP07617C
6. Romero-Montalvo, E.; Guevara-Vela, J. M.; Costales, A.; Martín Pendás, Á.; Rocha-Rinza, T.; "Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde"; Phys. Chem. Chem. Phys., 2017, 19(1), 97-107. doi: 10.1039/C6CP04877C
-- 2016 --
5. Guevara-Vela, J. M.; Romero-Montalvo, E.; Costales, A.; Martín Pendás, Á.; Rocha-Rinza, T.; "The nature of resonance-assisted hydrogen bonds: A quantum chemical topology perspective"; Phys. Chem. Chem. Phys., 2016, 18(38), 26383-26390. doi: 10.1039/C6CP04386K
4. Guevara-Vela, J. M.; Romero-Montalvo, E.; Gómez, V. A. M.; Chávez-Calvillo, R.; García-Revilla, M.; Francisco, E.; Martín Pendás, Á.; Rocha-Rinza, T.; "Hydrogen bond cooperativity and anticooperativity within the water hexamer"; Phys. Chem. Chem. Phys., 2016, 18(29), 19557-19566. doi:10.1039/C6CP00763E
-- 2014 --
3. Cortés-Guzmán, F.; Rocha-Rinza, T.; Guevara-Vela, J. M.; Cuevas, G.; Gómez, R. M.; "Dynamic Molecular Graphs: “Hopping” Structures"; Chem. Eur. J., 2014, 20(19), 5665-5672. doi: 10.1002/chem.201303287
-- 2013 --
2. Guevara-Vela, J. M.; Chávez-Calvillo, R.; García-Revilla, M.; Hernández-Trujillo, J.; Christiansen, O.; Francisco, E.; Martín Pendas, Á.; Rocha-Rinza, T.; "Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach"; Chem. Eur. J., 2013, 19(42), 14304-14315. doi: 10.1002/chem.201300656
-- 2011 --
1. Cortés-Guzmán, F.; Gómez, R. M.; Rocha-Rinza, T.; Sánchez-Obregón, M. A.; Guevara-Vela, J. M.; "Valence shell charge concentration (VSCC) evolution: a tool to investigate the transformations within a VSCC throughout a chemical reaction"; J. Phys. Chem. A, 2011, 115(45), 12924-12932. doi: 10.1021/jp204030e
A list of publications automatically generated by google scholar is available here.