You can find an updated list of our publications in Google Scholar

Preprint. Rivera, M; Dommett, M; and Crespo-Otero, R.*. ONIOM(QM:QM’) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals. ChemRxiv. 2018. (Accepted in J. Chem. Theory Comp. 2019)

 -2019-

1. 1. 61. Crespo-Otero, R.*; Li, Q.; Blancafort, L.*. Exploring Potential Energy Surfaces for Aggregation‐Induced Emission ‐ from Solution to Crystal. Chem. Asian J. 2019, Accepted.

1. 1. 

1. -2018-

   1. 60. del Olmo, L.; Dommett, M.; Oevreeide, I.; Walsh, A.; Di Tommaso,* D; Crespo-Otero, R.*.  Water oxidation catalysed by quantum-sized BiVO4. J. Mat. Chem. A. 2018, 6, 24965-24970.  (L. del Olmo and M. Dommett contributed equally to this work)

1. 1. 59. Mieres-Perez, J.; Costa, P.; Mendez-Vega, E.; Crespo-Otero, R.; Sander, W.  Switching the spin state of pentafluorophenylnitrene: Isolation of a singlet arylnitrene complex. J. Am. Chem. Soc. 2018, 140, 17271-17277.

1. 1. 58. Sun, W;  Trinchera, P;  Kurdi, N; Palomas, D; Crespo-Otero, R;  Afshinjavid, S; Javid, F; Jones, C. R. Aryne-Mediated Arylation of Hantzsch Esters: Access to Highly Substituted Aryl-dihydropyridines, Aryl-tetrahydropyridines and Spiro[benzocyclobutene-1,1′-(3′,4′-dihydropyridines)]. Synthesis, 2018, 50, 4591-4605.

1. 1. 57. Fang, L.;  Trigiante, G.;  Kousseff, C. J.; Crespo-Otero,  R.; Philpott, M. P. and Watkinson, M. Biotin-tagged fluorescent sensor to visualize ‘mobile’ Zn2+ in cancer cells. Chem. Comm., 2018, 54, 9619

1. 1. 56. Crespo-Otero, R.*; Barbatti, M.*. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics. Chem. Rev. 2018, 15, 7026.  (part of the Theoretical Modeling of Excited State Processes special issue).

-2017-

1. 1. 55. Dommett, M.; Rivera, M.; Crespo-Otero, R.*. How Inter- and Intramolecular Processes Dictate Aggregation Induced Emission in Crystals Undergoing Excited State Proton Transfer. J. Phys. Chem. Lett. 2017, 8, 6148.

1. 1. 54. Whalley, L.; Crespo-Otero, R.; Walsh, A. H-Centre and V-Centre Defects in Hybrid Halide Perovskites. ACS Energy Letters 2017, 2, 2713.
   1. 53. Trinchera, P.; Sun, W.; Smith, J. E.; Palomas, D.; Crespo-Otero, R; Jones, C. J. Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Covalent Ene Adducts from 1,4-Dihydropyridine Reaction. Organic Letters 2017, 19, 4644.
   1. 52. Dommett, M.; Crespo-Otero, R.*. Excited State Proton Transfer in 2’-Hydroxychalcone derivatives. Phys. Chem. Chem. Phys. 2017, 19, 2409-2416. 

-2016-

1. 1. 51. Grau-Crespo, R.; Aziz, A.; Collins, A. W.; Crespo-Otero, R.; Hernández, C.; Rodriguez-Albelo, L. M.; Ruiz-Salvador, A. R.; Calero, S., Hamad, S. A linker mix-and-match approach to engineering the optical excitation gaps and band alignment of zeolitic imidazolate frameworks. Angew. Chem. Int. Ed. 2016, 55, 16012.
   1. 50. Stojanovic, L.; Bai, S.; Nagesh, J.; Izmaylov, A.; Crespo-Otero, R.; Lischka, H.; Barbatti, M. New Insights into the State Trapping of UV-Excited Thymine. Molecules 2016, 21, 1603 (Special Issue Experimental and Computational Photochemistry of Bioorganic Molecules).
   1. 49. Arbelo-González, W.; Crespo-Otero, R.; Barbatti, M. Steady and time-resolved photoelectron spectra based on nuclear ensembles. J. Chem. Theor. Comp. 2016, 12, 5034. 
   1. 48. Geethalakshmi, K. R.*; Ng, T. Y.; Crespo-Otero, R.*. Tunable optical properties of OH-functionalised graphene quantum dots.  J. Mater. Chem. C 2016, 4, 8429 (Article featured as “Hot Paper”).

1. 1. 47. Antol, I.; Glasovac, Z.; Margetić, D.; Crespo-Otero, R.; Barbatti, M. Insights on the Auxochromic Properties of Guanidinium Group. J. Phys. Chem. A. 2016, 120, 7088.
   1. 46. Zhu, J.; McMorrow, J.; Crespo-Otero, R.; Ao, G.; Zheng, M.; Gillin, W. P.; Palma, M. Solution-processable carbon nanoelectrodes for single-molecule investigations. J. Am. Chem. Soc. 2016, 138, 2905.
   1. 45. Barbatti, M.; Crespo-Otero, R.; Surface hopping with DFT excited states. In Density-functional methods for excited states, edited by Ferré, N.; Filatov, M.; Huix-Rotllant, M. Springer International Publishing, Top. Curr. Chem. 2016, 368, 415.

 -2015-

1. 1. 44. Butler, K. T.; Crespo-Otero, R.; Buckeridge, J.; Scanlon, D. O.; Bovill, E. S. R.; Lidzey, D. G.; Walsh, A. Band energy control of molybdenum oxide by surface hydration. Appl. Phys. Lett. 2015, 107, 231605.
   1. 43. Crespo-Otero, R.*; Kungwan, N.*; Barbatti, M*. Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer. Chem. Sci., 2015, 6, 5762.
   1. 42. Martinez Gonzalez, M.; Bravo-Rodriguez, K.; Suardiaz, R.; Garcia de la Vega, J. M.; Montero, L. A.; Sanchez-Garcia, E.; Crespo-Otero, R.* Complexes of Nitric Oxide with Water and Imidazole. Theor. Chem. Acc. 2015, 134, 88.
   1. 41. Crespo-Otero, R.*; Walsh, A.; Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4.  J. Phys. Chem. Lett. 2015, 6, 2379.
   1. 40. Skelton, J. M.; da Silva, E. L.; Crespo-Otero, R.; Hatcher, L. E.; Parker, S. C.; Raithby, P. R.; Walsh, A., Electronic Excitations in Molecular Solids: Bridging Theory and Experiment. Faraday Discuss. 2015, 177, 181.
   1. 39. Skelton, J. M.; Crespo-Otero, R.; Hatcher, L. E.; Parker, S. C.; Raithby, P. R.; Walsh, A., Energetics, thermal isomerisation and photochemistry of the linkage isomerisation in [Ni(Et₄dien)(η²-O,ON)(η¹-NO₂)]. CrystEngComm. 2015, 17, 383-394. (J. M. Skelton and R. Crespo-Otero contributed equally to this work).

-2014 –

1. 1. 38. Crespo-Otero, R.*, Mardykov, A., Sanchez-Garcia, E., Sander, W, Barbatti, M.,  Photostability of peptide-bond aggregates: N-methylformamide dimers.  Phys. Chem. Chem. Phys. 2014, 16, 18877.
      37. Antol, I.; Glasovac, Z.; Crespo-Otero, R.; Barbatti, M., Guanidine and guanidinium cation in the excited state – theoretical investigation. J. Chem. Phys. 2014, 141, 074307.
      36. Sen, K.; Crespo-Otero, R.; Thiel, W.; Barbatti, M., Electronic structure of fullerene-squaraine complexes for photovoltaic devices. Comp. Theor. Chem. 2014, 1040, 237.
      35. Plasser, F.; Crespo-Otero, R.; Pederzolli, M.; Pittner, J.; Lischka,  H.; Barbatti, M., Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study. J. Chem. Theory Comput. 2014, 10, 1395.

 -2013-

1. 1. 34. Santos-Carballal, D.; Suardíaz, R.; Crespo-Otero, R.; González, L.; Pérez, C. S., Conformational and NMR study of some furan derivatives by DFT methods. J.  Mol. Mod. 2013, 19, 4591.
      33. San Fabian, J.; Garcia de La Vega, J. M.; Suardiaz, R.; Fernandez-Oliva, M.; Perez, C.; Crespo-Otero, R.; Contreras, R. H., Computational NMR coupling constants: Shifting and scaling factors for evaluating ¹J_CH. Mag. Reson. Chem. 2013, 51, 775.
      32. Garcia de La Vega, J. M.; San Fabian, J.; Crespo-Otero, R.; Suardiaz, R.; Perez, C., Theoretical DFT Karplus equations: Amino acid side-chain torsion angle χ1. Int. J. Quant. Chem. 2013, 113, 656.
      31. Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E., Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805.
      30. Crespo-Otero, R.; Mardyukov, A.; Sanchez-Garcia, E.; Barbatti, M.; Sander, W., Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics. ChemPhysChem 2013, 14, 827.
      29. Sen, K.; Crespo-Otero, R.; Weingart, O.; Thiel, W.; Barbatti, M., Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. J. Chem. Theory Comput. 2013, 9, 533.

 -2012- 

1. 1. 28. Hernandez-Rodriguez, E. W.; Sanchez-Garcia, E.; Crespo-Otero, R.; Montero-Alejo, A. L.; Montero, L. A.; Thiel, W., Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study. J. Phys. Chem. B. 2012, 116, 1060.
      27. Crespo-Otero, R.*; Barbatti, M., Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. Theor. Chem. Acc. 2012, 131, 1237.
      26. Barbatti, M.; Lan, Z. G.; Crespo-Otero, R.; Szymczak, J. J.; Lischka, H.; Thiel, W., Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine., J. Chem. Phys. 2012, 137, 22A503.

 -2011-

1. 1. 25. Suardiaz, R.; Crespo-Otero, R.; Perez, C.; San Fabian, J.; Garcia de la Vega, J. M., Communication: Accurate determination of side-chain torsion angle χ1 in proteins: Phenylalanine residues. J. Chem. Phys. 2011, 134, 0611011.
      24. Odio, O. F.; Martinez, A.; Martinez, R.; Crespo-Otero, R.*; Montero-Cabrera, L. A., Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach., J. Mol. Struct. 2011, 985, 34.
      23. Crespo-Otero, R.*; Barbatti, M.; Yu, H.; Evans, N. L.; Ullrich, S., Ultrafast Dynamics of UV-Excited Imidazole. ChemPhysChem 2011, 12, 3365.
      22. Crespo-Otero, R.; Barbatti, M., Cr(CO)₆ photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation., J. Chem. Phys. 2011, 134, 164305.
          

          -2010-

      21. Perez-Badell, Y.; Crespo-Otero, R.; Mendez-Vega, E.; Montero, L. A., Molecular orbital model of the influence of interaction between O₂ and aluminosilicate sites on the triplet-singlet energy gap and reactivity. J. Mol. Graph. 2010, 28, 746.
      20. Mardyukov, A.; Crespo-Otero, R.; Sanchez-Garcia, E.; Sander, W., Photochemistry and Reactivity of the Phenyl Radical-Water System: A Matrix Isolation and Computational Study. Chem. Eur. J. 2010, 16, 8679.
      19. Contreras, R. H.; Suardiaz, R.; Perez, C.; Crespo-Otero, R.; San Fabian, J.; de la Vega, J. M. G., NMR Spin-Spin Coupling Constants and Hyperconjugative Interactions. Int. J. Quantum Chem. 2010, 110, 532.

 -2009-

1. 1. 18. Mardyukov, A.; Sanchez-Garcia, E.; Crespo-Otero, R.; Sander, W., Interaction and Reaction of the Phenyl Radical with Water: A Source of OH Radicals. Angew. Chem. Int. Ed. 2009, 48, 4804.
      17. Crespo-Otero, R.; Bravo-Rodriguez, K.; Suardiaz, R.; Montero, L. A.; de la Vega, J. M. G., Theoretical Study of Imidazole…NO Complexes. J. Phys. Chem. A 2009, 113, 14595.
          

          -2008-

      16. Suardiaz, R.; Perez, C.; Crespo-Otero, R.; de la Vega, J. M. G.; Fabian, J. S., Influence of density functionals and basis sets on one-bond carbon-carbon NMR spin-spin coupling constants. J. Chem. Theory Comput. 2008, 4, 448.
      15. Sanchez-Garcia, E.; Mardyukov, A.; Tekin, A.; Crespo-Otero, R.; Montero, L. A.; Sander, W.; Jansen, G., Ab initio and matrix isolation study of the acetylene-furan dimer. Chem. Phys. 2008, 343, 168.
      14. Perez, C.; Suardiaz, R.; Ortiz, P. J.; Crespo-Otero, R.; Bonetto, G. M.; Gavin, J. A.; de la Vega, J. M. G.; Fabian, J. S.; Contreras, R. H., On the unusual ²J_C2-Hf coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes. Magn. Reson. Chem. 2008, 46, 846.
      13. Crespo-Otero, R.*; Suardiaz, R.; Pina-Luis, G.; Valdes, M. G.; Diaz-Garcia, M. E.; Montero, L. A., Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor. Theochem-J. Mol. Struct. 2008, 852, 71-77.
      12. Crespo-Otero, R.; Sanchez-Garcia, E.; Suardiaz, R.; Montero, L. A.; Sander, W., Interactions between simple radicals and water. Chem. Phys. 2008, 353, 193.
      11. Contreras, R. H.; Suardiaz, R.; Perez, C.; Crespo-Otero, R.; Fabian, J. S.; de la Vega, J. M. G., Karplus equation for ³J_HH spin-spin couplings with unusual ³J(180°) < ³J(0°) relationship. J. Chem. Theory Comput. 2008, 4, 1494.
      10. Alvarez-Ginarte, Y. M.; Marrero-Ponce, Y.; Ruiz-Garcia, J. A.; Montero-Cabrera, L. A.; De La Vega, J. M. G.; Marin, P. N.; Crespo-Otero, R.; Zaragoza, F. T.; Garcia-Domenech, R., Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids. J. Comput. Chem. 2008, 29, 317.
      9. Alvarez-Ginarte, Y. M.; Crespo-Otero, R.; Marrero-Ponce, Y.; Noheda-Marin, P.; de la Vega, J. M. G.; Montero-Cabrera, L. A.; Alberto, J.; Garcia, R.; Caldera-Luzardo, J. A.; Alvarado, Y. J., Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues. Bioorg. Med. Chem. 2008, 16, 6448.

 -2007-

1. 1. 8. Montero-Cabrera, L. A.; Rohrig, U.; Padron-Garcia, J. A.; Crespo-Otero, R.; Montero-Alejo, A. L.; de la Vega, J. M. G.; Chergui, M.; Rothlisberger, U., CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine. J. Chem. Phys. 2007, 127, 145102.
      7. Crespo-Otero, R.; Suardiaz, R.; Montero, L. A.; Garcia de la Vega, J. M., Potential energy surfaces and Jahn-Teller effect on CH₄…NO complexes. J. Chem. Phys. 2007, 127, 104305.
      6. Crespo-Otero, R.; Perez-Badell, Y.; Padron-Garcia, J. A.; Montero-Cabrera, L. A., Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association. Theor. Chem. Acc. 2007, 118, 649.

-2006-

1. 1. 5. Alvarez-Ginarte, Y. M.; Crespo-Otero, R.; Marrero-Ponce, Y.; Montero, L. A.; Ruiz-Garcia, J. A.; Padron-Garcia, A.; Zaragoza, F. T., Quantitative structure-activity relationship of the 4,5 alpha-dihydrotestosterone steroid family. QSAR Comb. Sci. 2006, 25, 881.

-2005-

1. 1. 1. 4. Crespo-Otero, R.; Montero, L. A.; Stohrer, W. D.; de la Vega, J. M. G., Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association. J. Chem. Phys. 2005, 123, 134107.
      3. Alvarez-Ginarte, Y. M.; Crespo, R.; Montero-Cabrera, L. A.; Ruiz-Garcia, J. A.; Ponce, Y. M.; Santana, R.; Pardillo-Fontdevila, E.; Alonso-Becerra, E., A novel in-silico approach for QSAR studies of anabolic and androgenic activities in the 17 beta-hydroxy-5 alpha-androstane steroid family. QSAR Comb. Sci. 2005, 24, 218.

   1. -2004-

      2. Padron-Garcia, J. A.; Crespo-Otero, R.; Hernandez-Rodriguez, E. W.; Garriga, P.; Montero, L. A.; Garcia-Pineiro, J. C., Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin. Proteins 2004, 57, 392.
      1. Crespo-Otero, R.; Montero, L. A.; Rosquette, G.; Montero, Garcia-Pineiro, J. C.; Gonzalez-Jonte, R. H. Theoretical model of internal rotation in monosubstituted derivatives of furfural. J. Comp. Chem. 2004, 25, 429.