Yáñez, M., Montero-Campillo, M. M., Mó, O., & Alkorta, I. (2026). Electrodeficient Diborane (4) Converted into an Extraordinary Proton Sponge. The Journal of Physical Chemistry A, 130(6), 1330–1337. https://doi.org/10.1021/acs.jpca.5c08104

Aniban, X., Ferrer, M., Montero-Campillo, M. M., Mata, R. A., Contreras-García, J., & Gimferrer, M. (2025). NCI orbital decomposition and critical comparison to local correlation schemes. Physical Chemistry Chemical Physics, 27(24), 13033–13042. https://doi.org/10.1039/d5cp01057h

Alkorta, I., Elguero, J., Montero-Campillo, M. M., Mó, O., & Yáñez, M. (2025). Boron beats nitrogen: strained boron–boron bonds as (molecular) proton sponges. Physical Chemistry Chemical Physics, 27(31), 16447–16453. https://doi.org/10.1039/d5cp02320c

Blanco, S., Verde, A., López, J. C., Yáñez, M., Montero‐Campillo, M. M., & Alkorta, I. (2025). Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex. Chemistry – A European Journal, 31(29). Portico. https://doi.org/10.1002/chem.202500128

Yáñez, M., Montero-Campillo, M. M., Mó, O., Alkorta, I., & Elguero, J. (2025). Diborane(4) as a powerful acid–base transformer. Structural Chemistry, 36(5), 1627–1636. https://doi.org/10.1007/s11224-025-02574-8

Martín-Fernández, C., Montero-Campillo, M. M., & Alkorta, I. (2024). Hydrogen Bonds Are Never of an “Anti-electrostatic” Nature: A Brief Tour of a Misleading Nomenclature. The Journal of Physical Chemistry Letters, 15(15), 4105–4110. https://doi.org/10.1021/acs.jpclett.4c00779

Mó, O., Montero-Campillo, M. M., Yáñez, M., Alkorta, I., & Elguero, J. (2023). Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides. The Journal of Physical Chemistry A, 127(28), 5860–5871. https://doi.org/10.1021/acs.jpca.3c02747

Salpin, J.-Y., Haldys, V., Guillemin, J.-C., Mó, O., Yáñez, M., & Montero‐Campillo, M. M. (2023). Reactivity of Cytosine with Alkylmercury Ions in the Gas Phase: The Critical Role of the Alkyl Chain. Israel Journal of Chemistry, 63(7-8). Portico. https://doi.org/10.1002/ijch.202300014

Martín-Fernández, C., Ferrer, M., Alkorta, I., Montero-Campillo, M. M., Elguero, J., & Mandado, M. (2023). Metastable Charged Dimers in Organometallic Species: A Look into Hydrogen Bonding between Metallocene Derivatives. Inorganic Chemistry, 62(40), 16523–16537. https://doi.org/10.1021/acs.inorgchem.3c02355

Mó, O., Montero-Campillo, M. M., Yáñez, M., Alkorta, I., & Elguero, J. (2023). A Holistic View of the Interactions between Electron-Deficient Systems: Clustering of Beryllium and Magnesium Hydrides and Halides. Molecules, 28(22), 7507. https://doi.org/10.3390/molecules28227507

Bruña, S., Valverde-González, A., Montero-Campillo, M. M., Mó, O., & Cuadrado, I. (2022). Thiol–yne chemistry of diferrocenylacetylene: from synthesis and electrochemistry to theoretical studies. Dalton Transactions, 51(40), 15412–15424. https://doi.org/10.1039/d2dt02378d

Pérez-Barcia, Á., Montero-Campillo, M. M., Lamsabhi, A. M., Salpin, J.-Y., & Yáñez, M. (2022). Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends? Physical Chemistry Chemical Physics, 24(35), 20624–20637. https://doi.org/10.1039/d2cp02459d

Lamsabhi, A. M., Montero-Campillo, M. M., Mó, O., & Yáñez, M. (2022). A Theoretical Survey of the UV–Visible Spectra of Axially and Peripherally Substituted Boron Subphthalocyanines. Computation, 10(2), 14. https://doi.org/10.3390/computation10020014

Montero-Campillo, M. M., Mó, O., & Yáñez, M. (2022). Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance. Sci, 4(1), 7. https://doi.org/10.3390/sci4010007

Martín‐Fernández, C., Alkorta, I., Montero‐Campillo, M. M., & Elguero, J. (2022). Stand up for Electrostatics: The Disiloxane Case. ChemPhysChem, 23(9). Portico. https://doi.org/10.1002/cphc.202200088

Montero-Campillo, M. M., Mó, O., Alkorta, I., Elguero, J., & Yáñez, M. (2022). Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement. The Journal of Chemical Physics, 156(19). https://doi.org/10.1063/5.0089716

Montero-Campillo, M. M., Alkorta, I., Mó, O., Elguero, J., & Yáñez, M. (2022). 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, 121(9-10). https://doi.org/10.1080/00268976.2022.2086935

Vos, E., Corral, I., Montero-Campillo, M. M., Mó, O., Elguero, J., Alkorta, I., & Yáñez, M. (2021). Spontaneous bond dissociation cascades induced by Be _n clusters ( n = 2,4). Physical Chemistry Chemical Physics, 23(11), 6448–6454. https://doi.org/10.1039/d0cp06009g

Vos, E., Corral, I., Montero-Campillo, M. M., & Mó, O. (2021). Significant bonding rearrangements triggered by Mg4 clusters. The Journal of Chemical Physics, 154(4). https://doi.org/10.1063/5.0038047

I-Ting, T., Montero-Campillo, M. M., Alkorta, I., Elguero, J., & Yáñez, M. (2021). Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho-Benzene Derivatives. Molecules, 26(11), 3401. https://doi.org/10.3390/molecules26113401

Laplaza, R., Boto, R. A., Contreras-García, J., & Montero-Campillo, M. M. (2020). Steric clash in real space: biphenyl revisited. Physical Chemistry Chemical Physics, 22(37), 21251–21256. https://doi.org/10.1039/d0cp03359f

Ferrer, M., Montero-Campillo, M. M., Mó, O., Yáñez, M., Alkorta, I., & Elguero, J. (2020). Bonding between electron-deficient atoms: strong Lewis-acid character preserved in X–Y–X (X = B, Al; Y = Be, Mg) bridges. New Journal of Chemistry, 44(27), 11870–11878. https://doi.org/10.1039/d0nj01803a

Mó, O., Montero-Campillo, M. M., Yáñez, M., Alkorta, I., & Elguero, J. (2020). Are Anions of Cyclobutane Beryllium Derivatives Stabilized through Four-Center One-Electron Bonds? The Journal of Physical Chemistry A, 124(8), 1515–1521. https://doi.org/10.1021/acs.jpca.9b10187

Alkorta, I., Elguero, J., Del Bene, J. E., Mó, O., Montero-Campillo, M. M., & Yáñez, M. (2020). Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight. The Journal of Physical Chemistry A, 124(28), 5871–5878. https://doi.org/10.1021/acs.jpca.0c03689

Chacón, K. N., Espinal, J. F., Montero-Campillo, M. M., Yáñez, M., & Mejía, S. M. (2020). Looking for the Azeotrope: A Computational Study of (Ethanol)₆–Water, (Methanol)₆–Water, (Ethanol)₇, and (Methanol)₇ Heptamers. The Journal of Physical Chemistry A, 124(35), 7080–7087. https://doi.org/10.1021/acs.jpca.0c05362

Alkorta, I., Elguero, J., Oliva-Enrich, J. M., Yáñez, M., Mó, O., & Montero-Campillo, M. M. (2020). The Importance of Strain (Preorganization) in Beryllium Bonds. Molecules, 25(24), 5876. https://doi.org/10.3390/molecules25245876

Montero-Campillo, M. M., Brea, O., Mó, O., Alkorta, I., Elguero, J., & Yáñez, M. (2019). Modulating the intrinsic reactivity of molecules through non-covalent interactions. Physical Chemistry Chemical Physics, 21(5), 2222–2233. https://doi.org/10.1039/c8cp06908e

Iribarren, Í., Montero-Campillo, M. M., Alkorta, I., Elguero, J., & Quiñonero, D. (2019). Cations brought together by hydrogen bonds: the protonated pyridine–boronic acid dimer explained. Physical Chemistry Chemical Physics, 21(10), 5796–5802. https://doi.org/10.1039/c8cp07542e

Salpin, J.-Y., Haldys, V., Latrous, L., Guillemin, J.-C., Tortajada, J., Léon, E., Mó, O., Yáñez, M., & Montero-Campillo, M. M. (2019). Alkylation of uracil and thymine in the gas phase through interaction with alkylmercury compounds. International Journal of Mass Spectrometry, 436, 153–165. https://doi.org/10.1016/j.ijms.2018.12.003

Montero-Campillo, M. M., Brea, O., Mó, O., Alkorta, I., Elguero, J., & Yáñez, M. (2019). Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives. Theoretical Chemistry Accounts, 138(5). https://doi.org/10.1007/s00214-019-2424-3

Alkorta, I., Montero-Campillo, M. M., Mó, O., Elguero, J., & Yáñez, M. (2019). Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds. The Journal of Physical Chemistry A, 123(32), 7124–7132. https://doi.org/10.1021/acs.jpca.9b06051

Mó, O., Montero‐Campillo, M. M., Alkorta, I., Elguero, J., & Yáñez, M. (2019). Ternary Complexes Stabilized by Chalcogen and Alkaline‐Earth Bonds: Crucial Role of Cooperativity and Secondary Noncovalent Interactions. Chemistry – A European Journal, 25(50), 11688–11695. Portico. https://doi.org/10.1002/chem.201901641

Alkorta, I., Elguero, J., Yáñez, M., Mó, O., & Montero-Campillo, M. M. (2019). Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes. Molecules, 24(23), 4399. https://doi.org/10.3390/molecules24234399

Salpin, J.-Y., Haldys, V., Steinmetz, V., Léon, E., Yáñez, M., & Montero-Campillo, M. M. (2018). Protonation of methyluracils in the gas phase: The particular case of 3-methyluracil. International Journal of Mass Spectrometry, 429, 47–55. https://doi.org/10.1016/j.ijms.2017.05.004

Alkorta, I., Montero-Campillo, M. M., & Elguero, J. (2018). Remote modulation of singlet–triplet gaps in carbenes. Chemical Physics Letters, 694, 48–52. https://doi.org/10.1016/j.cplett.2018.01.039

Alkorta, I., Martín-Fernández, C., Montero-Campillo, M. M., & Elguero, J. (2018). Hydrogen-Bonding Acceptor Character of Be₃, the Beryllium Three-Membered Ring. The Journal of Physical Chemistry A, 122(5), 1472–1478. https://doi.org/10.1021/acs.jpca.7b11952

Alkorta, I., Montero-Campillo, M. M., Elguero, J., Yáñez, M., & Mó, O. (2018). Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage? Dalton Transactions, 47(36), 12516–12520. https://doi.org/10.1039/c8dt01679h

Montero-Campillo, M. M., Alkorta, I., & Elguero, J. (2018). Binding indirect greenhouse gases OCS and CS ₂ by nitrogen heterocyclic carbenes (NHCs). Physical Chemistry Chemical Physics, 20(29), 19552–19559. https://doi.org/10.1039/c8cp03217c

Montero-Campillo, M. M., Sanz, P., Mó, O., Yáñez, M., Alkorta, I., & Elguero, J. (2018). Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements. Physical Chemistry Chemical Physics, 20(4), 2413–2420. https://doi.org/10.1039/c7cp07891a

Martín‐Fernández, C., Montero‐Campillo, M. M., Alkorta, I., Yáñez, M., Mó, O., & Elguero, J. (2018). Large Proton‐Affinity Enhancements Triggered by Noncovalent Interactions. Chemistry – A European Journal, 24(8), 1971–1977. Portico. https://doi.org/10.1002/chem.201705047

Montero-Campillo, M. M., Alkorta, I., & Elguero, J. (2018). Fostering the Basic Instinct of Boron in Boron–Beryllium Interactions. The Journal of Physical Chemistry A, 122(12), 3313–3319. https://doi.org/10.1021/acs.jpca.8b01551

Alkorta, I., Montero‐Campillo, M. M., Elguero, J., Yáñez, M., & Mó, O. (2018). Trapping One Electron between Three Beryllium Atoms: Very Strong One‐Electron Three‐Center Bonds. ChemPhysChem, 19(9), 1068–1074. Portico. https://doi.org/10.1002/cphc.201701240

Martín-Fernández, C., Montero-Campillo, M. M., Alkorta, I., & Elguero, J. (2018). Weak interactions and cooperativity effects on disiloxane: a look at the building block of silicones. Molecular Physics, 116(12), 1539–1550. https://doi.org/10.1080/00268976.2018.1433337

Sanz, P., Montero-Campillo, M. M., Mó, O., Yáñez, M., Alkorta, I., & Elguero, J. (2018). Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena. Theoretical Chemistry Accounts, 137(7). https://doi.org/10.1007/s00214-018-2274-4

Montero‐Campillo, M. M., Mó, O., Yáñez, M., Alkorta, I., & Elguero, J. (2018). Be‐ and Mg‐Based Electron and Anion Sponges. ChemPhysChem, 19(14), 1701–1706. Portico. https://doi.org/10.1002/cphc.201800292

Alkorta, I., Montero-Campillo, M. M., Elguero, J., Yáñez, M., & Mó, O. (2018). Complexes between H₂and neutral oxyacid beryllium derivatives. The role of angular strain. Molecular Physics, 117(9-12), 1142–1150. https://doi.org/10.1080/00268976.2018.1521012

Alkorta, I., Montero‐Campillo, M. M., & Elguero, J. (2017). Trapping CO₂ by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study. Chemistry – A European Journal, 23(44), 10604–10609. Portico. https://doi.org/10.1002/chem.201701444

Kusevska, E., Montero‐Campillo, M. M., Mó, O., & Yáñez, M. (2017). One‐Electron Bonds in Frustrated Lewis Pair TPB Ligands: Boron Behaving as a Lewis Base. Angewandte Chemie International Edition, 56(24), 6788–6792. Portico. https://doi.org/10.1002/anie.201701161

Bruña, S., González-Vadillo, A. M., Ferrández, M., Perles, J., Montero-Campillo, M. M., Mó, O., & Cuadrado, I. (2017). Formation of unexpected silicon- and disiloxane-bridged multiferrocenyl derivatives bearing Si–O–CHCH ₂ and Si–(CH ₂ ) ₂ C(CH ₃ ) ₃ substituents via cleavage of tetrahydrofuran and trapping of its ring fragments. Dalton Transactions, 46(35), 11584–11597. https://doi.org/10.1039/c7dt02286g

Tama, R., Mó, O., Yáñez, M., & Montero-Campillo, M. M. (2017). Characterizing magnesium bonds: main features of a non-covalent interaction. Theoretical Chemistry Accounts, 136(3). https://doi.org/10.1007/s00214-017-2065-3

Montero-Campillo, M. M., Corral, I., Mó, O., Yáñez, M., Alkorta, I., & Elguero, J. (2017). Beryllium-based fluorenes as efficient anion sponges. Physical Chemistry Chemical Physics, 19(34), 23052–23059. https://doi.org/10.1039/c7cp03664g

Montero-Campillo, M. M., Alkorta, I., & Elguero, J. (2017). Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles. Scientific Reports, 7(1). https://doi.org/10.1038/s41598-017-05708-z

Martín-Fernández, C., Montero-Campillo, M. M., Alkorta, I., & Elguero, J. (2017). Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds. The Journal of Physical Chemistry A, 121(39), 7424–7431. https://doi.org/10.1021/acs.jpca.7b07886

Brea, O., Mó, O., Yáñez, M., Montero-Campillo, M. M., Alkorta, I., & Elguero, J. (2017). Are beryllium-containing biphenyl derivatives efficient anion sponges? Journal of Molecular Modeling, 24(1). https://doi.org/10.1007/s00894-017-3551-1

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

Montero-Campillo, M. M., Lamsabhi, A. M., Mó, O., & Yáñez, M. (2016). Photochemical Behavior of Beryllium Complexes with Subporphyrazines and Subphthalocyanines. The Journal of Physical Chemistry A, 120(27), 4845–4852. https://doi.org/10.1021/acs.jpca.5b12374

Kusevska, E., Montero‐Campillo, M. M., Mó, O., & Yáñez, M. (2016). Boron‐Boron One‐Electron Sigma Bonds versus B‐X‐B Bridged Structures. Chemistry – A European Journal, 22(38), 13697–13704. Portico. https://doi.org/10.1002/chem.201600976

Montero-Campillo, M. M., Mó, O., & Yáñez, M. (2016). Beryllium subphthalocyanines self-assembling properties. Canadian Journal of Chemistry, 94(12), 1015–1021. https://doi.org/10.1139/cjc-2016-0283

Montero‐Campillo, M. M., Mó, O., Yáñez, M., Benidar, A., Rouxel, C., Kerisit, N., Trolez, Y., & Guillemin, J.-C. (2016). Gas‐Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents. ChemPhysChem, 17(7), 1018–1024. Portico. https://doi.org/10.1002/cphc.201501153

Montero-Campillo, M. M., Bruña, S., Cuadrado, I., & Mó, O. (2015). Intervalence charge transfer across noncovalent interactions on vinyl silyl bridged biferrocenyl compounds. Computational and Theoretical Chemistry, 1053, 281–288. https://doi.org/10.1016/j.comptc.2014.08.005

Bruña, S., Martínez-Montero, I., González-Vadillo, A. M., Martín-Fernández, C., Montero-Campillo, M. M., Mó, O., & Cuadrado, I. (2015). Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol–Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane. Macromolecules, 48(19), 6955–6969. https://doi.org/10.1021/acs.macromol.5b01683

Giroday, T., Montero-Campillo, M. M., & Mora-Diez, N. (2014). Thermodynamic stability of PFOS: M06-2X and B3LYP comparison. Computational and Theoretical Chemistry, 1046, 81–92. https://doi.org/10.1016/j.comptc.2014.08.003

Montero‐Campillo, M. M., Yáñez, M., Lamsabhi, A. M., & Mó, O. (2014). Spontaneous H₂ Loss through the Interaction of Squaric Acid Derivatives and BeH₂. Chemistry – A European Journal, 20(18), 5309–5316. Portico. https://doi.org/10.1002/chem.201304259

Martín-Sómer, A., Merced Montero-Campillo, M., Mó, O., Yáñez, M., Alkorta, I., & Elguero, J. (2014). Some Interesting Features of Non-Covalent Interactions. Croatica Chemica Acta, 87(4), 291–306. https://doi.org/10.5562/cca2458

Benidar, A., Montero‐Campillo, M. M., Lamsabhi, A. M., Yáñez, M., Bouilloud, M., Guillemin, J.-C., & Mó, O. (2014). On the Structures, Lifetimes, and Infrared Spectra of Alkylmercury Hydrides. ChemPhysChem, 15(3), 530–541. Portico. https://doi.org/10.1002/cphc.201300876

Aguilar-Galindo, F., Montero-Campillo, M. M., Yáñez, M., & Mó, O. (2014). On the stability of [Pb(Proline)]2+ complexes. Reconciling theory with experiment. Chemical Physics Letters, 598, 91–95. https://doi.org/10.1016/j.cplett.2014.03.006

Mykolayivna-Lemishko, K., Montero-Campillo, M. M., Mó, O., & Yáñez, M. (2014). Behavior of Carboxylic Acids upon Complexation with Beryllium Compounds. The Journal of Physical Chemistry A, 118(30), 5720–5726. https://doi.org/10.1021/jp504405r

Montero‐Campillo, M. M., Lamsabhi, A. M., Mó, O., & Yáñez, M. (2013). UV/Vis Spectra of Subporphyrazines and Subphthalocyanines with Aluminum and Gallium: A Time‐Dependent DFT Study. ChemPhysChem, 14(5), 915–922. Portico. https://doi.org/10.1002/cphc.201201028

Nieto, D., Bruña, S., Montero-Campillo, M. M., Perles, J., González-Vadillo, A. M., Méndez, J., Mo, O., & Cuadrado, I. (2013). Mechanochemical and silica gel-mediated formation of highly electron-poor 1-cyanocarbonylferrocene. Chemical Communications, 49(84), 9785. https://doi.org/10.1039/c3cc44619k

Montero‐Campillo, M. M., & Cordeiro, M. N. D. S. (2013). Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline). International Journal of Quantum Chemistry, 113(16), 2002–2011. Portico. https://doi.org/10.1002/qua.24430

Montero-Campillo, M. M., Lamsabhi, A. M., Mó, O., & Yáñez, M. (2013). Alkyl mercury compounds: an assessment of DFT methods. Theoretical Chemistry Accounts, 132(3). https://doi.org/10.1007/s00214-012-1328-2

Montero-Campillo, M. M., Lamsabhi, A. M., Mó, O., & Yáñez, M. (2012). Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2. Journal of Molecular Modeling, 19(7), 2759–2766. https://doi.org/10.1007/s00894-012-1603-0

Catti, M., & Montero-Campillo, M. (2011). Lithium diffusion pathways and vacancy formation in the Pmmn-Li1−xFeO2 electrode material. Physical Chemistry Chemical Physics, 13(23), 11156. https://doi.org/10.1039/c1cp20551j

Catti, M., & Montero-Campillo, M. (2011). First-principles modelling of lithium iron oxides as battery cathode materials. Journal of Power Sources, 196(8), 3955–3961. https://doi.org/10.1016/j.jpowsour.2010.11.062

Montero-Campillo, M. M., Mora-Diez, N., & Lamsabhi, A. M. (2010). Thermodynamic Stability of Neutral and Anionic PFOS: A Gas-Phase, n-Octanol, and Water Theoretical Study. The Journal of Physical Chemistry A, 114(37), 10148–10155. https://doi.org/10.1021/jp105187w

Rodríguez-Otero, J., Cabaleiro-Lago, E. M., Peña-Gallego, Á., & Merced Montero-Campillo, M. (2009). Study of the ferrocene–lithium cation interaction by DFT calculations: an in-depth analysis of the existence of a planetary system. Tetrahedron, 65(11), 2368–2371. https://doi.org/10.1016/j.tet.2008.12.081

Montero-Campillo, M. M., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M. (2009). An Alternative Mechanism to Explain the Ruthenium(II)-Catalyzed [2 + 2 + 2] Cycloaddition of 1,6-Diynes and Tricarbonyl Compounds. The Journal of Physical Chemistry A, 113(32), 9180–9184. https://doi.org/10.1021/jp900962d

Montero-Campillo, M. M., Rodríguez-Otero, J., & Cabaleiro-Lago, E. (2008). Theoretical Study of the [2+2+2+1] Cycloaddition Mechanism of Enediynes and Carbon Monoxide Catalyzed by Rhodium. The Journal of Physical Chemistry A, 112(11), 2423–2427. https://doi.org/10.1021/jp077693r

Montero-Campillo, M. M., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M. (2008). On the mechanism of rhodium-catalyzed [6+2] cycloaddition of 2-vinylcyclobutanones and alkenes. Tetrahedron, 64(27), 6215–6220. https://doi.org/10.1016/j.tet.2008.04.118

Rodríguez-Otero, J., Montero-Campillo, M. M., & Cabaleiro-Lago, E. M. (2008). Density Functional Theory Study of Ruthenium (II)-Catalyzed [2+2+2] Cycloaddition of 1,6-Diynes with Tricarbonyl Compounds. The Journal of Physical Chemistry A, 112(35), 8116–8120. https://doi.org/10.1021/jp802763m

Montero-Campillo, M. M., Cabaleiro-Lago, E. M., & Rodríguez-Otero, J. (2008). A Theoretical Study of Pericyclic Rearrangements Catalyzed by Lithium. The Journal of Physical Chemistry A, 112(23), 5218–5223. https://doi.org/10.1021/jp801130s

Montero-Campillo, M. M., Cabaleiro-Lago, E. M., & Rodríguez-Otero, J. (2008). A Density Functional Theory Study of Rhodium-Catalyzed Hetero-[5+2]-cycloaddition of Cyclopropyl Imine Derivatives and Alkynes. The Journal of Physical Chemistry A, 112(38), 9068–9074. https://doi.org/10.1021/jp803785e

Montero-Campillo, M. M., Rodríguez-Otero, J., & Cabaleiro-Lago, E. M. (2007). Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene. Journal of Molecular Modeling, 13(8), 919–926. https://doi.org/10.1007/s00894-007-0211-x