Chemical and Biological Systems Simulation Laboratory

Juan Pablo Martinez

23. N.U.D. Reshi, D. Bockfeld, D. Baabe, L. Denker, J.P. Martinez, B. Trzaskowski, R. Frank, M. Tamm, "Iron(I) and Iron(II) Amido-imidazolin-2-imine Complexes as Catalysts for H/D Exchange in Hydrosilanes", ACS Catal., 17, 1759–1772 (2024). doi: 10.1021/acscatal.3c05355

22. R. Gawin, A. Tracz, P. Krajczy, A. Kozakiewicz-Piekarz, J.P. Martinez, B. Trzaskowski, "Inhibition of the Decomposition Pathways of Ruthenium Olefin Metathesis Catalysts: Development of the Highly Efficient Catalysts for Ethenolysis", J. Am. Chem. Soc., 145, 25010-25021 (2023). doi: 10.1021/jacs.3c10635

21. J.P. Martinez, B. Trzaskowski, "An anthracene-thiolate-ligated ruthenium complex: computational insights into Z-stereoselective cross metathesis", J. Phys. Chem. A, 127, 9465-9472 (2023). doi: 10.1021/acs.jpca.3c05021

20. H. Dolati, L. Denker, J.P. Martinez, B. Trzaskowski, R. Frank, "Iminoboranes With Parent B=NH Entity: Imino Group Metathesis, Nucleophilic Reactivity and N−N Coupling", Chem. - Eur. J., 29, e202302494 (2023). doi: 10.1002/chem.202302494

19. L. Denker, D. Wullschlager, J.P. Martinez, S. Świerczewski, B. Trzaskowski, M. Tamm, R. Frank, "Cobalt(I) Catalyzed Transformation of Si−H Bonds: H/D Exchange in Hydrosilanes and Hydrosilylation of Olefins", ACS Catal., 13, 2586-2600 (2023). doi: 10.1021/acscatal.2c06259

18. J.P. Martinez, B. Trzaskowski, "On the Stereoselectivity of the Cross Metathesis of Olefins Catalyzed by a Second-Generation Catalyst", Cat. Commun., 172, 106552 (2022). doi: 10.1016/j.catcom.2022.106552

17. J.P. Martinez, B. Trzaskowski, "Electrophilicity of Hoveyda-Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates", ChemPhysChem, 23, e202200580 (2022). doi: 10.1002/cphc.202200580

16. Z. Guven, L. Denker, D. Wullschlager, J.P. Martinez, B. Trzaskowski, R. Frank, "Reductive Al−B sigma-Bond Formation in Alumaboranes: Facile Scission of Polar Multiple Bonds", Angew. Chem. Int. Ed., 61, e202209502 (2022). doi: 10.1002/anie.202209502

15. J.P. Martinez, B. Trzaskowski, "Olefin metathesis catalyzed by a Hoveyda-Grubbs-like complex chelated to bis(2-mercaptoimidazolyl) methane: a predictive DFT study", J. Phys. Chem. A, 126, 720-732 (2022). doi: 10.1021/acs.jpca.1c09336

14. J.P. Martinez, B. Trzaskowski, "Structural and Electronic Properties of Boranes Containing Boron-Chalcogen Multiple Bonds and Stabilized by Amido Imidazoline-2-imine Ligands", Chem. Eur. J., 28, e202103997 (2022). doi: 10.1002/chem.202103997

13. J.P. Martinez, M. Sola, A. Poater, "Predictive Catalysis in Olefin Metathesis with Ru-based Catalysts with Annulated C60 Fullerenes in the N-heterocyclic Carbenes", Chem. - Eur. J., 27, 18074-18083 (2021).

12. U. Sierra, E. Cuara, A. Mercado, A. Bahena, C. Yeverino-Miranda, J.P. Martinez, M. Sola, S. Fernandez, "Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions, and density functional theory mechanistic insight", Appl. Nanosci., 11, 1637-1649 (2021).

11. J.P. Martinez, M. Sola, "Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex", J. Phys. Chem. A, 124, 1300-1305 (2020).

10. J.P. Martinez, M. Vizuete, L.M. Arellano, A. Poater, F.M. Bickelhaupt, F. Langa, M. Sola, "Regioselectivity of the Pauson-Khand Reaction in Single-Walled Carbon Nanotubes", Nanoscale, 10, 15078–15089 (2018).

9. J.P. Martinez, E. Rivera-Avalos, S. Vega, D.A. de Loera, "Acylation of Dimethyl Maleate Photocatalyzed by Decatungstate Anion: Insights into the Hydrogen Atom Transfer Reaction Mechanism", Res. Chem. Intermed., 44, 2061–2073 (2018).

8. J.P. Martinez, D. Trujillo-Gonzalez, A.W. Gotz, F.L. Castillo-Alvarado, J.J. Rodriguez, "Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics" J. Phys. Chem. C, 121, 20134-20140 (2017).

7. J.P. Martinez, M. Sola. A. Voityuk, "Driving Force of Photoinduced Charge Separation in Metal-Cluster Encapsulated Triphenylamine-[80]fullerenes", Chem. - Eur. J., 22, 17305–17310 (2016).

6. J.P. Martinez, S.V.C. Vummaleti, I. Falivene, S.P. Nolan, L. Cavallo, M. Sola, A. Poater "In Silico Olefin Metathesis with Ru-based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes", Chem. - Eur. J., 22, 6617-6623 (2016).

5. J.P. Martinez, M. Sola, A. Voityuk, "Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate", J. Comput. Chem., 37, 1396-1405 (2016).

4. J.P. Martinez, M. Garcia-Borrais, S. Osuna, A. Poater, F.M. Bickelhaupt, M. Sola, "Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82", Chem. - Eur. J., 22, 5953–5962 (2016).

3. J.P. Martinez, F. Langa, F.M. Bickelhaupt, S. Osuna, M. Sola, "(4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature", J. Phys. Chem. C, 120, 1716–1726 (2016).

2. J.P. Martinez, M. Sola. A. Poater, "On the Reaction Mechanism of the Rhodium-Catalyzed Arylation of Fullerene (C60) with Organoboron Compounds in the Presence of Water", ChemistryOpen, 4, 774–778 (2015).

1. J.P. Martinez, S. Osuna, M. Sola. A. Voityuk "Extent of Charge Separation and Exciton Delocalization for Electronically Excited States in a Triphenylamine‐C60 Donor-Acceptor Conjugate: a Combined Molecular Dynamics and TD-DFT Study", Theor. Chem. Acc., 134, 12 (2015).