Publications

83. Ferrer, Maxime; Montero-Campillo, M. Merced; Elguero, José; Martín-Fernández, Carlos; Alkorta, Ibon. Hydrogen bonding in closed-shell metallocene dimers. In preparation, 2022.

82. Bruña, Sonia; Valverde, Antonio; Montero-Campillo, M. Merced; Cuadrado, Isabel; Mó, Otilia. Thiol-yne chemistry of diferrocenylacetylene. From synthesis and electrochemistry to theoretical studies. Accepted in Dalton Trans., 2022.

81. Pérez-Barcia, Álvaro; Montero-Campillo, M. Merced; Lamsabhi, Al Mokhtar; Salpin, Jean-Yves; Yáñez, Manuel. Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictible trends? Phys Chem Chem Phys 2022, DOI: 10.1039/D2CP02459D.

80. Montero-Campillo, M. Merced; Alkorta, Ibon; Mó, Otilia; Elguero, José; Yáñez, Manuel. On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character. Molecular Physics, 2022, DOI: 10.1080/00268976.2022.2086935

79. Montero-Campillo, M. Merced; Mó, Otilia; Alkorta, Ibon; Elguero, José; Yáñez, Manuel. Disrupting bonding in azoles through beryllium bonds: unexpected coordination patterns and acidity enhancement. J. Chem. Phys. 2022, 156, 194303  https://doi.org/10.1063/5.0089716

78. Martín-Fernández, Carlos; Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José. Stand-up for electrostatics: the disiloxane case. ChemPhysChem, 2022, e2022000 https://doi.org/10.1002/cphc.202200088

77. Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel. Malonaldehyde-like systems:BeF2 clusters. A subtle balance between hydrogen bonds, beryllium bonds and resonance. Sci 2022, 4(1), 7. https://doi.org/10.3390/sci4010007

76. Lamsabhi, Al Mokhtar; Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel. A theoretical survey of the UV-visible spectra of axially and peripherally substituted boron subphtalocyanines. Computation 2022, 10(2), 14 https://doi.org/10.3390/computation10020014 (registering DOI)

75. Montero-Campillo, M. Merced; Alkorta, Ibon; Mó, Otilia; Elguero, José; Yáñez, Manuel. Clustering of electron deficient B and Be containing analogues. In the fight for tetracoordination, beryllium takes the lead. European Journal of Inorganic Chemistry 2021, https://doi.org/10.1002/ejic.202100737

74. I-Ting, Tsai; Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José; Yáñez, Manuel. Large stabilization effects by intramolecular beryllium bonds in ortho-benzene derivatives. Molecules 202126(11), 3401-3415. https://doi.org/10.3390/molecules26113401

73. Vos, Eva; Corral, Inés; Montero-Campillo, M. Merced; Mó, Otilia; Elguero, José; Alkorta, Ibon; Yáñez, Manuel. Spontaneous bond dissociation cascades induced by Be_n clusters (n=2,4). Phys Chem Chem Phys, 2021, 23, 6448-6454.

72. Vos, Eva; Corral, Inés; Montero-Campillo, M. Merced; Mó, Otilia. Significant bonding rearrangements triggered by Mg4 clusters. J Chem Phys, 2021, 154, 044302. https://doi.org/10.1063/5.0038047

71. Alkorta, Ibon; Elguero, José; Oliva-Enrich, Josep M.; Yáñez, Manuel; Mó, Otilia; Montero-Campillo, M. Merced. The importance of strain (preorganization) in beryllium bonds. Molecules, 2020, 25, 5876. https://doi.org/10.3390/molecules25245876

70. Chacón, Kevin N.; Espinal, Juan F.; Montero-Campillo, M. Merced; Yáñez, Manuel; Mejía, Sol M. Looking for the Azeotrope: A Computational Study of (Ethanol)6-Water, (Methanol)6-Water, (Ethanol)7 and (Methanol)7 Heptamers. J Phys Chem A, 2020, 124, 7080-7087.

69. Vos, Eva; Montero-Campillo, M. Merced; Corral, Inés; Yáñez, Manuel; Alkorta, Ibon; Elguero, José. From very strong to inexistent Be–Be bonds in the interactions of Be2 with π-systems. Chem Phys Chem, 2020, 21, 2701-2708. DOI: 10.1002/cphc.202000412

68. Alkorta, Ibon; Elguero, José; Del Bene, Janet E.; Mó, Otilia; Montero-Campillo, M. Merced; Yáñez, Manuel. Mutual influence of Pnicogen Bonds and Beryllium Bonds: Energies and structures in the spotlight. J Phys Chem A, 2020, 124(28), 5871-5878.

67. Laplaza, Rubén; Boto, Roberto A.; Contreras-García, Julia; Montero-Campillo, M. Merced. Steric Clash In Real Space: Biphenyl Revisited. Phys Chem Chem Phys, 2020, 22, 21251 – 21256. DOI: 10.1039/D0CP03359F

66. Ferrer, Maxime; Montero-Campillo, M. M.; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibon; Elguero, José. Insights into the bonding between electron-deficient elements. Systems with X-Y-X (X = B, Al; Y = Be, Mg) bridges. New J Chem, 2020, 44, 11870-11878.

65. Mó, Otilia; Montero-Campillo, M. Merced; Yáñez, Manuel; Alkorta, Ibon; Elguero, José.  Are anions of cyclobutane beryllium derivatives stabilized through four-center one-electron bonds? J. Phys. Chem. A 2020, 124, 8, 1515–1521.

64. Alkorta, Ibon; Elguero, José, Yáñez, Manuel; Mó, Otilia; Montero-Campillo, M. Merced.  Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes. Molecules, 2019, 24(23), 4399.

63. Alkorta, Ibon; Montero-Campillo, M. Merced; Mó, Otilia; Elguero, José; Yáñez, Manuel. Weak interactions get strong: Synergy between tetrel and alkaline-earth bonds. J Phys Chem A, 2019, 123 (32), 7124-7132.

62. Mó, Otilia; Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José; Yáñez, Manuel. Ternary complexes stabilized by chalcogen and alkaline-earth bonds. Crucial role of cooperativity and secondary non-covalent interactions. Chem Eur J 2019, 25 (50), 11688-11695.

61. Montero-Campillo, M. Merced; Brea, Oriana; Mó, Otilia; Alkorta, Ibon; Elguero, José; Yáñez, Manuel. Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives. Theor Chem Acc 2019, 138: 62. https://doi.org/10.1007/s00214-019-2424-3

60. Iribarren, Íñigo; Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José; Quiñonero, David. Cations brought together by hydrogen bonds: The protonated pyridine-boronic acid dimer explained. Phys. Chem. Chem. Phys., 2019, 21, 5796-5802.

59. Montero-Campillo, M. Merced; Brea, Oriana; Mó, Otilia; Alkorta, Ibon; Elguero, José; Yáñez, Manuel. Modulating the intrinsic reactivity of molecules through non-covalent interactions. Phys. Chem. Chem. Phys., 2019, 21, 2222-2233.

58. Salpin, Jean-Yves; Haldys, Violette; Latrous, Latifa; Guillermin, Jean-Claude; Tortajada, Jeanine; Léon, Emmanuelle; Mó, Otilia; Yáñez, Manuel; Montero-Campillo, M. Merced. Alkylation of uracil and thymine in the gas phase through interaction with alkylmercury compounds. Int. J. Mass Spectrometry 2019, 436, 153-165.

57. Montero-Campillo, M. Merced; Mó, O.; Yáñez, M.; Alkorta, I.; Elguero, J. The Beryllium BondAdvances in Inorganic Chemistry, 2019, 73, 73-121 (bookchapter), https://doi.org/10.1016/bs.adioch.2018.10.003

56. Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José; Yáñez, Manuel; Mó, Otilia. Complexes between H2 and neutral oxyacid beryllium derivatives. The role of angular strainMolecular Physics 2019, 117:9-12, 1142-1150, DOI: 10.1080/00268976.2018.1521012

55. Del Bene, Janet; Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José. Using Protonation to Change a Cl…N Halogen Bond in N-Base:ClOH Complexes to a Cl…O Halogen Bond. Chem Phys Letters 2018, 710, 123-128. DOI: 10.1016/j.cplett.2018.08.027

54. Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Binding indirect greenhouse gases OCS and CS2 by Nitrogen Heterocyclic Carbenes (NHCs). Phys Chem Chem Phys 2018, 20, 19552 – 19559 DOI: 10.1039/C8CP03217C

53. Brea, Oriana; Montero-Campillo, M. Merced; Mó, Otilia; Alkorta, Ibon; Elguero, José; Yáñez, Manuel. Insólitos cambios en la reactividad intrínseca de las moléculas provocados por interacciones no covalentes. Anales de Química 2018, 114 (4), 241-248.

52. Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Enhancement of Thermodynamic Gas-Phase Acidity and Basicity of Water by Means of Secondary Interactions. ChemPhysChem 2018, 19 (19), 2486-2491. DOI: 10.1002/cphc.201800518

51. Sanz, Pablo; Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibon; Elguero, José. Intramolecular magnesium bonds in malonaldehyde-like systems. A critical view of the resonance-assisted phenomena. Theor Chem Acc 2018, 137: 97. https://doi.org/10.1007/s00214-018-2274-4.

50. Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José; Yáñez, Manuel; Mó, Otilia. An alternative way for hydrogen storage? Complexes between oxyacid beryllium salts and dihydrogen. Dalton Transactions 2018, 47, 12516-12520. DOI: 10.1039/C8DT01679H.

49. Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibon; Elguero, José. Be- and Mg-based electron and anion sponges.  ChemPhysChem 2018, 19 (14), 1701-1706. DOI: https://doi.org/10.1002/cphc.201800292

48. Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Fostering the basic instinct of boron in boron-beryllium interactions.  J Phys Chem A 2018, 122 (12), 3313–3319 – DOI: 10.1021/acs.jpca.8b01551.

47. Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José. Remote modulation of singlet-triplet gaps in carbenes. Chem Phys Letters 2018, 694, 48-52.

46. Martín-Fernández, Carlos; Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Weak interactions and cooperativity effects in disiloxane: A look at the building block of silicones. Molecular Physics 2018, 116 (12), 1539-1550. https://doi.org/10.1080/00268976.2018.1433337

45. Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José; Yáñez, Manuel; Mó, Otilia. Trapping one electron between three beryllium atoms. Very strong one-electron three-center bonds. ChemPhysChem 2018, 19 (9), 1068-1074.

44. Alkorta, Ibon; Martín-Fernández, Carlos; Montero-Campillo, M. Merced; Elguero, José. The Hydrogen-Bonding Acceptor Character of Be3, the Beryllium Three-Membered Ring. J. Phys. Chem. A, 2018, 122(5), 1472-1478, DOI: 10.1021/acs.jpca.7b11952.

43. Montero-Campillo, M. Merced; Sanz, Pablo; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibon; Elguero, José. Alkaline-earth (Be, Mg, Ca) bonds at the origin of huge acidity enhancements. Phys Chem Chem Phys, 2018, 20, 2413 – 2420. DOI: 10.1039/C7CP07891A

42. Brea, Oriana; Mó, Otilia; Yáñez, Manuel; Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Are beryllium-containing biphenyl derivatives efficient anion sponges?  J Mol Model, 2018, 24, 16. https://doi.org/10.1007/s00894-017-3551-1

41. Martín-Fernández, Carlos; Montero-Campillo, M. Merced; Alkorta, Ibon; Yáñez, Manuel; Mó, Otilia; Elguero, José. Large Proton Affinity Enhancements Triggered by Non-Covalent Interactions. Chemistry – A European Journal 2018, 24 (8), 1971-1977. DOI: 10.1002/chem.201705047 .

40. Martín-Fernández, Carlos; Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Modulating proton affinities of silanols and siloxanes derivatives by tetrel bonds. J. Phys. Chem. A. 2017, 121, 7424-7431, DOI: 10.1021/acs.jpca.7b07886.

39. Bruña, Sonia; González-Vadillo, Ana M.; Ferrández, Marta; Perles, Josefina; Montero-Campillo, M. Merced; Mó, Otilia; Cuadrado, Isabel. Formation of unexpected silicon- and disiloxane-bridged multiferrocenyl derivatives bearing Si-O-CHCH2 and Si-(CH2)2C(CH3)3 substituents via cleavage of tetrohydrofuran and trapping of its ring fragments. Dalton Transactions 2017, 46, 11584-11597, DOI: 10.1039/C7DT02286G.

38. Montero-Campillo, M. Merced; Corral, Inés; Alkorta, Ibon; Elguero, José; Mó, Otilia; Yáñez, Manuel. Beryllium-based fluorenes as efficient anion sponges. Phys Chem Chem Phys 2017, 19, 23052-23059, DOI: 10.1039/C7CP03664G.

37. Montero-Campillo, M. Merced; Alkorta, Ibon; Elguero, José. Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles. Scientific Reports, 2017, 7, article number:6115, DOI: 10.1038/s41598-017-05708-z.

36. Alkorta, Ibon; Montero-Campillo, M. Merced; Elguero, José. Trapping CO2 by Adduct Formation with Azole-Based Carbenes: A Theoretical Study. Chemistry – An European Journal, 2017, 23, 10604-10609, DOI: 10.1002/chem.201701444

35. Salpin, Jean-Yves; Haldys, Vincent; Steinmetz, Vincent; León, Emmanuelle; Yáñez, Manuel; Montero-Campillo, M. Merced. Protonation of Methyl-Uracils in the Gas-Phase: The Particular Case of 3-Methyl-Uracil. International Journal of Mass Spectrometry, 2018, 429, 47-55. DOI: 10.1016/j.ijms.2017.05.004

34. Kusevska, Elena; Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel. One Electron Bonds in Frustrated Lewis Pair TPB Ligands: Boron Behaving as A Lewis Base. Angew. Chem. Int. Ed 2017, 56, 6788-6792. DOI: 10.1002/anie.201701161

33. Tama, Rizalina; Mó, Otilia; Yáñez, Manuel; Montero-Campillo, M. Merced. Characterizing Magnesium Bonds: Main Features of a Non-Covalent Interaction. Theor Chem Acc, 2017, 136: 36. DOI:10.1007/s00214-017-2065-3

32. S. Bruña, A. F. Garrido-Castro, J. Perles, M. Merced Montero-Campillo, O. Mó, A. E. Kaifer, I. Cuadrado. Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors. Organometallics, 2016, 35 (20), 3507–3519. DOI: 10.1021/acs.organomet.6b00559

31. Kusevska, Elena; Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel. Boron-Boron One-electron Sigma Bonds vs. B-X-B bridged structures. Chemistry – An European Journal, 2016, 22, 13697-13704. DOI: 10.1002/chem.201600976

30. Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel. Beryllium Subphthalocyanines Self-Assembling Properties. Canadian Journal of Chemistry, 2016, 94(12): 1015-1021, https://doi.org/10.1139/cjc-2016-0283

29. Montero-Campillo, M. Merced; Lamsabhi, Al Mokhtar; Mó, Otilia; Yáñez, Manuel. On The Photochemical Behavior Of Beryllium Complexes With Subporphyrazines And Subphthalocyanines. J Phys Chem A, 2016, 120, 4845-4852. DOI: 10.1021/acs.jpca.5b12374.

28. Montero-Campillo, M. Merced; Mó, Otilia, Yáñez, Manuel; Benidar, Abdessamad; Rouxel, Cédric; Kerisit, Nicolas; Trolez, Yann; Guillemin, Jean-Claude. Gas phase infrared spectroscopy of substituted cyanobutadiynes. The role played by bromine atom and methyl group as substituents. ChemPhysChem 2016, 17, 1018-1024 DOI: 10.1002/cphc.201501153

27. Bruña, Sonia; Martínez-Montero, Ignacio; González-Vadillo, Ana M.; Martín-Fernández, Carlos; Montero-Campillo, Merced; Mó, Otilia; Cuadrado, I. Ferrocene And Silicon-Containing Thiacrown Ethers And Linear Thiacarbosiloxanes Obtained Via Thiol-Ene Chemistry Of A Redox-Active Divinylsilane. Macromolecules 2015, 48, 6955-6969. DOI: 10.1021/acs.macromol.5b01683

26. Kateryna Mykolayivna-Lemishko, Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli, M. Merced Montero-Campillo and Manuel Yáñez. Charge transfer in beryllium bonds and cooperativity between beryllium and halogen bonds. A new perspective. In: Chauvin R., Lepetit C., Silvi B., Alikhani E. (eds) Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, vol 22. Springer, Cham. DOI: https://doi.org/10.1007/978-3-319-29022-5_17. Print ISBN: 978-3-319-29020-1.

25. Montero-Campillo, M. Merced; Bruña, Sonia; Cuadrado, Isabel; Mó, Otilia. Intervalence Charge Transfer Across Noncovalent Interactions On Vinyl Silyl Bridged Biferrocenyl Compounds. Computational and Theoretical Chemistry 2015, 1053, 281-288. DOI: 10.1016/j.comptc.2014.08.005

24. Martín-Sómer, Ana; Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel; Alkorta, Ibón; Elguero, José. Some Interesting Features of Non-Covalent Interactions. Croat. Chem. Acta 2014, 87 (4), 291-306.

23. Mykolayivna-Lemishko, Kateryna; Montero-Campillo, M. Merced; Mó, Otilia; Yáñez, Manuel. Behavior of Carboxylic Acids Upon Complexation With Beryllium Compounds. J Phys Chem A 2014, 118, 5720-5726.

22. Giroday, Thomas; Montero-Campillo, M. Merced; Mora-Díez, Nelaine. M06-2X Study of the Thermodynamic Stability of PFOS. Computational and Theoretical Chemistry, 2014, 1046, 81-92.

21. Aguilar-Galindo, Fernando; Montero-Campillo, M. Merced;  Yáñez, Manuel; Mó, Otilia. On the Stability Of [Pb(Proline)]2+ Complexes. Reconciling Theory With Experiment. ChemPhysLett 2014, 598, 91-95. DOI: 10.1016/j.cplett.2014.03.006

20. Montero-Campillo, M. Merced;  Lamsabhi, A. Mokhtar; Mó, Otilia; Yáñez, Manuel. Spontaneus H2 Loss Through The Interaction Of Squaric Acid Derivatives And BeH2. Chem Eur J. 2014, 20, 5309-5316. DOI: 10.1002/chem.201304259

19. Benidar, Abdessamad; Montero-Campillo, M. Merced;  Lamsabhi, A. Mokhtar; Yáñez, Manuel; Bouilloud, Michaele; Guillemin, Jean-Claude; Mó, Otilia. On the Structure, Lifetimes and Infrared Spectra of Alkyl Mercury Hydrides. ChemPhysChem 2014, 15 (3), 530-54, DOI:  10.1002/cphc.201300876

18. Nieto, Daniel; Bruña, Sonia; Montero-Campillo, M. Merced; Méndez, Julia; González-Vadillo, Ana; Perles, Josefina; Mó, Otilia; Cuadrado, Isabel. Mechanochemical and silica gel-mediated formation of highly electron-poor 1-cyanocarbonylferrocene. Chem.Commun. 2013, 49, 9785-9787. DOI: 10.1039/C3CC44619K

17. Montero-Campillo, M. Merced;  Cordeiro, M. Natália D. S. On the mechanism of aziridination of styrene catalyzed by copper (I) bis (oxazoline). Int. J. Quantum Chem. 2013, 113, 2002-2011. DOI: 10.1002/ qua.24430

16. Montero-Campillo, M. Merced;  Lamsabhi, A. Mokhtar; Mó, Otilia; Yáñez, Manuel. UV-Visible spectra of subporphyrazines and subphthalocyanines with aluminum and gallium: A Time Dependent-DFT Study. ChemPhysChem 2013, 14, 915-922.

15. Montero-Campillo, M. Merced;  Lamsabhi, A. Mokhtar; Mó, Otilia; Yáñez, Manuel. Alkyl mercury compounds: An assessment of DFT methods. Theor. Chem. Acc. 2013, 132, 1-8.

14. Montero-Campillo, M. Merced;  Lamsabhi, A. Mokhtar; Mó, Otilia; Yáñez, Manuel. Modulating weak intramolecular interactions through the formation of beryllium bonds. The complexes between squaric acid and BeH2. J. Mol. Mod. 2013, 19, 2759-2766.

13. Catti, Michele; Montero-Campillo, M. Merced. Lithium diffusion pathways and vacancy formation in the Pmmn-Li1-xFeO2 electrode material. Phys. Chem. Chem. Phys. 2011, 13, 11156-11164.

12. Catti, Michele; Montero-Campillo, M. Merced. First-principles modelling of lithium iron oxide as battery cathode material. J. Power Sources 2011, 196, 3955-3961.

11. Catti, Michele; Montero-Campillo, M. Merced. Li+ ion difussion and vacancy formation in the Li1-xFeO2 electrode material. Acta Crystallographica Section A Foundations of Crystallography · August 2011 · 67(a1):C490-C490 

10. Montero-Campillo, M. Merced; Mora-Díez, Nelaine; Lamsabhi, Mokhtar A.  Thermodynamic stability of neutral and anionic PFOS: a gas-phase, n-octanol, and water theoretical study. J Phys Chem A. 2010, 114, 10148-10155.

9. Montero-Campillo, M. Merced; Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M. An Alternative Mechanism to Explain the Ruthenium (II)-Catalyzed [2+2+2] Cycloaddition of 1,6-Diynes and Tricarbonyl Compounds. J. Phys. Chem. A, 2009, 113, 9180-9184.

8. Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M.; Peña-Gallego, Ángeles; Montero-Campillo, M. Merced. Study of the Ferrocene-Lithium Cation Interaction by DFT Calculations: An In-Depth Analysis of the Existence of a Planetary System. Tetrahedron, 2009, 65, 2368-2371.

7. Rodríguez-Otero, Jesús; Montero-Campillo, M. Merced; Cabaleiro-Lago, Enrique M. A DFT Study of Ruthenium (II)-Catalyzed [2+2+2] Cycloaddition of 1,6-Diynes with Tricarbonyl Compounds. J. Phys. Chem. A 2008, 112, 8116-8120.

6. Montero-Campillo, M. Merced; Cabaleiro-Lago, Enrique M.; Rodríguez-Otero, Jesús.
A DFT Study of Rhodium-Catalyzed Hetero-[5+2]-Cycloaddition of CPI Derivatives and Alkynes. J. Phys. Chem. A 2008, 112, 9068–9074.

5. Montero-Campillo, M. Merced; Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M.
On the Mechanism of Rhodium-Catalyzed [6+2]-Cycloaddition of VCB and Alkenes. Tetrahedron 2008, 64, 6215-6220.

4. Montero-Campillo, M. Merced; Cabaleiro-Lago, Enrique M.; Rodríguez-Otero, Jesús.
A Theoretical Study of Pericyclic Rearrangements Catalyzed By Lithium. J. Phys. Chem. A 2008, 112, 5218-5223.

3. Montero-Campillo,M. Merced; Rodriguez-Otero, Jesus; Cabaleiro-Lago, Enrique M. Theoretical Study of the [2+2+2+1] Cycloaddition Mechanism of Enediynes and Carbon Monoxide Catalyzed by Rhodium. J. Phys. Chem. A    2008, 112, 2423-2427.

2. Montero-Campillo, M. Merced; Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M.
Ab Initio and DFT Study of The Aromaticity of Some Fulvalenes Derived From MCPB. J. Mol. Mod. 2007, 13, 919-926.

1. Montero-Campillo, M. Merced; Rodríguez-Otero, Jesús; Cabaleiro-Lago,
Enrique M. Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide. J. Phys. Chem. A 2004, 108, 8373-8377.