Publications
-- 2023 --
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, 204, 211-218, 2023. 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, 23 (24), e202200455, 2022. doi: 10.1002/cphc.202200455
35. Gallegos, M.; Barrena-Espés, D.; Guevara-Vela, J. M.; Rocha-Rinza, T.; Pendás, Á. M., A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives. Molecules, 27, 6039, 2022. doi: 10.3390/molecules27186039
34. Aristizabal-Ferreira, V. A.; Guevara-Vela, J. M.; Sauza-de la Vega, A.; Pendás, Á. M.; Fuentes-Pineda, G.; Rocha-Rinza, T., Computation of Photovoltaic and Stability Properties of Hybrid Organic–Inorganic Perovskites via Convolutional Neural Networks. Theo. Chem. Acc., 141, 2022. doi: 10.1007/s00214-022-02875-9
33. Gallegos, M.; Guevara-Vela, J. M.; Pendás, Á. M., NNAIMQ: A Neural Network Model for Predicting QTAIM Charges. J. Chem. Phys., 156, 014112, 2022. doi: 10.1063/5.0076896
32. Salazar-Lozas, H.; Guevara-Vela, J. M.; Pendás, Á. M.; Francisco, E.; Rocha-Rinza, T., Partition of the Electronic Energy of the PM7 Method via the Interacting Quantum Atoms Approach. Phys. Chem. Chem. Phys., 24, 19521–19530, 2022. 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., 24, 4832–4842, 2022. 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., 58, 1398–1401, 2022. 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, 2702–2711, 2021. doi: 10.1002/ejic.202100336
28. Guevara-Vela, J. M.; Gallegos, M.; Valentín-Rodríguez, M. A.; Costales, A.; Rocha-Rinza, T.; Pendás, Á. M. On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds. Molecules, 26, 4196, 2021. 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, 22, 1269–1285, 2021. 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., 23, 21295–21306, 2021. 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). Phy. Chem. Chem. Phys., 23, 10097–10107, 2021. do: 10.1039/d1cp00047k
-- 2020 --
24. Fernández‐Alarcón, A.; Guevara‐Vela, J. M.; Casals‐Sainz, J. L.; Costales, A.; Francisco, E.; Martín Pendás, Á.; Rocha Rinza, T., Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer. Chem.– A Eur. J. 26, 17035–17045, 2020. doi: 10.1002/chem.202002854
23. Guevara-Vela, J.M., Francisco, E., Rocha-Rinza, T., Martín Pendás, Á., Interacting Quantum Atoms - A review. Molecules. 25 (17), 4028, 2020. doi: 10.3390/molecules25174028
22. Castor-Villegas, V.M., Guevara-Vela, J.M., Vallejo-Narváez, 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. 41 (26) 2266-2277, 2020. 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. 59 (13) 8667-8677, 2020. 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. Comp. Chem. 41 (13), 1234-1241, 2020. doi: 10.1002/jcc.26169
19. Jímenez-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. Theo. Chem. Acc. 139 (5), 2020. doi: 10.1007/s00214-019-2514-2
-- 2019 --
18. Casals-Sainz, J.L., Jara-Cortés, J., Hernández-Trujillo, J., Guevara-Vela, J.M., Francisco, E., Martín Pendás, Á., Exotic bonding regimes uncovered in excited states. Chem. Eur. J. 25 (52), 12169-12179, 2019. 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., 21, 13428-13439, 2019. 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 (40), 4413-4420, 2018. 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, 19 (19), 2512-2517, 2018. 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, 18 (24), 3553-3561, 2017. doi: 10.1002/cphc.201700940
13. Guevara-Vela, J. M., Romero-Montalvo, del Río-Lima, A., Martín Pendás, Á., Hernández-Rodríguez, M., Rocha-Rinza, T., (2017). Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB), Chem. Eur. J. 23 (65), 16605-16611, 2017. doi: 10.1002/chem.201703436
12. Moreno-Alcántar, G., Hess, K., Guevara-Vela, J.M., Rocha-Rinza, T., Martín Pendás, Á., Flores-Álamo, M., Torrens, H. (2017). π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(I), Dalton Trans. 41 (19), 10537-10541, 2017. doi: 10.1039/C7DT00961E
11. Moreno-Alcántar, G., Guevara-Vela, J.M., Delgadillo-Ruíz, R., Rocha-Rinza, T., Martín Pendás, Á., Flores-Álamo, M., Torrens, H. (2017) Structural effects of trifluoromethylation and fluorination in gold(I) BIPHEP fluorothiolates, New J. Chem, 41 (19), 10537-10541, 2017. 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., 136, 57, 2017. 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. Comp. Chem., 38, 957-970, 2017. doi: 10.1002/jcc.24769
8. Romero-Montalvo, E., Guevara-Vela, J. M., Vallejo Narvaez, W. E., Costales, A., Martin Pendas, A. M., Hernandez-Rodriguez, M., Rocha-Rinza, T., Bifunctional catalytic role of water clusters in the formation of acid rain, Chem. Commun., 53, 3516-3519, 2017. doi: 10.1039/C6CC09616F.
7. Martín Pendás, Á., Guevara-Vela, J.M., Menéndez Crespo, D., Costales, A., Francisco, E., An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor, Phys. Chem. Chem. Phys., 19, 1970-1797, 2017. doi:10.1039/C6CP07617C
6. Romero-Montalvo, E., Guevara-Vela, J. M., Costales, A., Martín Pendás, A., Rocha-Rinza, T., Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde, Phys. Chem. Chem. Phys., 19, 97-107, 2017. doi: 10.1039/C6CP04877C
-- 2016 --
5. Guevara-Vela, J. M., Romero-Montalvo, E., Costales, A., Martín Pendás, A., Rocha-Rinza, T., The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective, Phys. Chem. Chem. Phys. 18, 26383-26390, 2016. doi: 10.1039/C6CP04386K
4. Guevara-Vela, J. M., Romero-Montalvo, E., Mora-Gómez, V. A., Chávez-Calvillo, R., García-Revilla, M., Francisco, E., Martín Pendás, A., Rocha-Rinza, T. Hydrogen bond cooperativity and anticooperativity within the water hexamer disclosed by quantum chemical topology, Phys. Chem. Chem. Phys., 18, 19557–19566, 2016. 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. 20 (19), 5665–5672, 2014. 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 Pendás, A., Rocha-Rinza, T., Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach, Chem. Eur. J. 19 (42), 14304–15, 2013. 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, 115 (45), 12924–32. 2011. doi: 10.1021/jp204030e
A list of publications automatically generated by google scholar is available here.