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

PREPRINTS

120. Ingham, M.; Aarabi, M.; Giannini, S.; Garavelli, M.; Santoro, F.*; Improta, R.*; Crespo Otero, R*. Diabatization with electrostatic embedding for studying photophysics in organic molecular crystals (Chemrxiv 2025).

119. Hernández, F. J.*; Cox, J. M.; Li, J.*; Lopez, S.*; Crespo Otero, R.* Understanding the photochemistry of a crystalline push–pull norbornadiene photoswitch (Chemrxiv 2025).

-2025-

118. Brady, M. and R. Crespo-Otero. Is MRSF-TDDFT Suitable for Cyclobutanone Dynamics? The Role of Higher Energy States in Surface Hopping Simulations. J. Chem. Phys. 2025, 163, 234118 . (Chemrxiv 2025)

117. Drabkin, V. D.; Thiehoff, C.; Sandoval-Salinas,M. E.; Paczelt, V. Crespo-Otero, R.* and Eckhardt, A. K.* Photochemical Generation and Characterization of Alanine Imine: A Key Intermediate in Prebiotic Amino Acid Formation. J. Am. Chem. Soc. 2025, 147, 38785 (Chemrxiv 2025)

116. Müller, C.; Sršeň, Š.; Bachmair, B.; Crespo-Otero, R.; Li, J.; Mausenberger, S.; Pinheiro, M., Jr.; Worth, G.; Lopez, S. A.*; Westermayr, J.* Machine Learning for Nonadiabatic Molecular Dynamics: Best Practices and Recent Progress. Chem. Sci., 2025,16, 17542

115. Ingham, M.; Brady, M. and Crespo-Otero, R*. Describing excited states of covalently connected crystals with cluster and embedded cluster approaches: Challenges and solutions. J. Chem. Theory Comput. 2025, 21, 15, 7576. (Chemrxiv version 2025)

114. Stojanovic, L.*, Dommett, M.; Crespo-Otero, R*. Origins of crystallisation-induced dual emission of terephthalic and isophthalic acid crystals. Phys. Chem. Chem. Phys., 2025, 27, 14469 (Chemrxiv version 2025)

113. Fang, L.*; Ai, R.; Sandoval-Salinas, M. E.; Tan, L.; Liu, C.; Wen, Q.; Tang, H.; Zhu, T.; Crespo-Otero, R.*; Fang, X. Carbazole Engineering in D–A–D Molecules to Improve the NIR-II Performance for Tumor Micrometastasis Imaging. Nano Lett. 2025, 25, 9433

112. Uddin, A.; Crespo-Otero, R.* and Di Tommaso, D.* Designing molecular and two-dimensional metalloporphyrin catalysts for the Electrochemical CO₂ Reduction Reaction. Catal. Sci. Technol., 2025, 15, 3157

111. Guo, J.; Appleby, M. V.; Ding, K.; Shan, T.; Shipp, J.; Sazanovich, I. V.; Chekulaev, D.; Qiao, Z.; Fernández‐Terán, R. J.; Crespo-Otero, R.; Gasparini, N.; Zhong, H.; Weinstein, J. A.; Clarke, T. M. Anion localization on termini of a non‐fullerene acceptor aids charge transport. Adv. Energy Mater. 2025, 15, 2404926

110. Li, Z.; Hernandez, F.; Salguero, C.; Lopez, S*; Crespo-Otero, R.* and Li, J*. Machine learning photodynamics decode multiple singlet fission channels in pentacene crystal. Nat. Commun. 2025, 16, 1194. (Chemrxiv version 2024).

109. Wang, J.; Zhao, Q.; Li, Z.; Xiao, Y.; Zhang, X.; Zhong, N.; Zhao, H.; Jing, L.; Di Tommaso, D.; Crespo-Otero, R.; Kibria, M. G. and Hu J. Selective photocatalytic glucaric acid production from TEMPO-mediated glucose oxidation on alkalized carbon nitride. Appl. Catal., B, 2025, 360, 124526

-2024-

108. Zhao, Q.; Nishihara, H.; Crespo-Otero, R*.; Di Tommaso, D*. Unveiling Carbon Cluster Coating in Graphene CVD on MgO: Combining Machine Learning Force field and DFT Modeling. ACS Appl. Mater. Interfaces 2024, 16, 39, 53231

107. Navarro-Huerta, A.; Juárez-Calixto, A.; Sandoval-Salinas, M. E.; Amador-Sánchez, Y. A.; Rodríguez-Hernández, J.; Núñez-Pineda, A.; Rodríguez, M.; Crespo-Otero, R.; Rodríguez-Molina, B. Mechanochromic hydrogen-bonded cocrystals with a salient effect upon heating. Mater. Chem. Front., 2024, 8, 3331

106. Uddin, A. T.; Zhao, Q.; Toroz, D.; Crespo-Otero, R.* and Di Tommaso, D.* Computational screening of metalloporphyrin catalysts for the activation of carbon dioxide. Molecular Catalysis 2024, 565, 114386

105. Mardyukov, A.; Hernandez, F. J.; Song, L.; Crespo-Otero, R.  and Schreiner, P. R. Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical. JACS 2024, 146, 28, 19070 (ChemRxiv 2024).

104. Aziz, A.; Yu, W.; Tang, R.; Crespo-Otero, R.; Di Tommaso, D. and Nishihara, H. Theoretical Insights into the Role of Defects in the Optimization of the Electrochemical Capacitance of Graphene. Energy Materials and Devices 2024, 2, 9370035

103. Sunahiro, S.; Pirabul, K.; Pan, Z.; Yoshii, T.; Hayasaka, Y.; Zhao, Q.; Crespo-Otero, R.; Di Tommaso, D.; Kyotani, T.; Nishihara, H. Synthesis of graphene mesosponge using CaO nanoparticles formed from CaCO₃. Catalysis Today 2024 437,  114763

102. Atalar, K.; Rath, Y.; Crespo-Otero, R.; Booth, G. H. Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions. Faraday Discussions 2024, 254, 542-569 (arXiv 2024)

101. Anselmi, M.; Slabaugh, G.*; Crespo-Otero, R.*; Di Tommaso, D*. Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions. Digital Discovery  2024,3, 1048-1057(ChemRxiv 2024).

100. Pirabula, K.; Zhaob, Q.; Sunahiro, S.; Pand, Z.; Yoshiia, T.; Hayasaka, Y.; Hoi-Sing Pang, E.; Crespo-Otero, R.; Di Tommaso, D.; Kyotania, T. and Nishihara, H. Thermodynamically Favorable Route to the Synthesis of Nanoporous Graphene Templated on CaO via Chemical Vapor Deposition. Green Chem., 2024, 26, 6051-6062

99. Wang, J.; Zhao, Q.; Kumar, P.; Zhao, H.; Jing, L.; Di Tommaso, D.; Crespo-Otero, R.; Kibria, M. G. and Hu, J. Solar-Driven Cellulose Photorefining into Arabinose over Oxygen-Doped Carbon Nitride. ACS Catal. 2024, 14, 3376–3386

98. Zhao, Q.; Lei, K,; Xia, B. Y.; Crespo-Otero, R.* and Di Tommaso, D.* Molecular Engineering Binuclear Copper Catalysts for Selective CO₂ Reduction to C₂ Products. J. Energy Chem. 2024, 93, 166-173

-2023-

97. Sidat, A.; Ingham, M.; Rivera, M.; Misquitta, A. J.* and Crespo-Otero, R.* Performance of point charge embedding schemes for excited states in molecular organic crystals. J. Chem. Phys. 2023, 159, 244108

96. Pirabul, K.; Zhao, Q. .; Pan, Z.-Z. ; Itoh, M.; Izawa, K.; Kawai, M.; Crespo Otero, R.; Di Tommaso, D.; Nishihara., H. Silicon radical-induced CH₄ dissociation for uniform graphene coating on silica surface. Small, 2023, 2306325

95. Ingham, M.; Aziz, A.; Di Tommaso, D*.; Crespo-Otero, R*. Simulating excited states in metal-organic frameworks: From light-absorption to photochemical CO₂ reduction. Mater. Adv., 2023, 5388-5419

94. Wang, Z.; Zhou, Y.; Qiu, P.; Xia, C.; Fang, W.; Jin, J.; Huang, L.; Su, Y. Q.; Crespo-Otero, R.; Tian, X.; You, B.; Guo, W.; Di Tommaso, D.; Pang, Y.; Ding, S.; Xia, B. Y. Advanced Catalyst Design and Reactor Configuration Upgrade in Electrochemical Carbon Dioxide Conversion. Adv. Mater. 2023, 2303052

93. Hernández-Morales, E.; Colin-Molina, A.; Arcudia, J.; Hernández, F.; Rodriguez, M.; Toscano, R.; Crespo-Otero, R.*; Merino, G.*; Rodríguez-Molina, B*. Indolocarbazole as a Platform for Concatenated Crystalline Rotors. Cryst. Growth Des. 2023, 23, 9, 6785–6794

92. Zhao, Q.; Crespo-Otero, R.*; Di Tommaso, D*. The role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO₂ conversion to C₁ chemicals. J. Energy Chem. 2023, 85, 490-500

91. Hernandez, F. J.; Cox, J.; Li, J.*; Crespo-Otero, R.*; Lopez, S.* Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry. J. Org. Chem. 2023, 88, 9, 5311–5320 (PREPRINT ChemRxiv)

90. Hernandez, F. J. and Crespo-Otero, R.* Modeling Excited States of Molecular Organic Aggregates for Optoelectronics. Annu. Rev. Phys. Chem. 2023, 74, 547–771

89. Rodríguez-Cortés, L.; Hernandez, F.J. ; Rodríguez, M.; Toscano, R.; Jiménez-Sánchez; A.; Crespo-Otero, R.*; Rodríguez-Molina, B.* Dual-State Emission in Molecular Rotors with Reorientable Benzotriazole Acceptors. Matter 2023, 6, 1140-1159. (PREPRINT ChemRxiv 2022)

88. Guo, Q.; Zhao, Q.; Crespo-Otero, R.; Di Tommaso, D.; Tang, J.; Dimitrov, S. D.; Titirici, M. M.; Li, X. and Jorge Sobrido A.B. Single-Atom Iridium on Hematite Photoanodes for Solar Water Splitting: Catalyst or Spectator? J. Am. Chem. Soc. 2023, 145, 3, 1686–1695

87. Andrews, R. C. ; May, B.; Hernández, F. J.; Cozier, G. E. ; Townsend, P. A. ;  Sutcliffe, O. B. ;  Haines, T. S. F. ;  Freeman, T. P.; Scott, J. ;  Husbands, S. M.;  Blagbrough, I. S. ;  Bowman, R. W. ; Lewis, S. E.;. Grayson, M. N*; Crespo-Otero, R.* ;  Carbery, D. R.*  and Pudney, C.r R.* Photochemical Fingerprinting Is a Sensitive Probe for the Detection of Synthetic Cannabinoid Receptor Agonists; toward Robust Point-of-Care Detection. Anal. Chem. 2023, 95, 703-713

-2022-

86. Sidat, A.; Hernández, F. J.; Stojanović, L.; Misquitta, A. J.; Crespo-Otero, R.* Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole. Phys. Chem. Chem. Phys. 2022, 24, 29437 (PREPRINT ChemRxiv 2022)

85. Barbatti, M.*; Bondanza, M; Crespo-Otero, R.; Demoulin, B.; Dral, P. O.; Granucci, G.; Kossoski, F.; Lischka, H.; Mennucci, B.; Mukherjee, S.; Pederzoli, M.; Persico, M.; Pinheiro, M. Jr; Pittner, J.; Plasser, F.; Sangiogo, Gill E.; Stojanovic, L. The Newton-X platform: new software developments for surface hopping and nuclear ensembles. J. Chem. Theory Comput., 2022, 18, 6851.

84. Zhao, Q.; Yamamoto, M.; Yamazaki, K.; Nishihara, H.; Crespo-Otero, R.*; Di Tommaso, D.* The carbon chain growth during the onset of CVD graphene formation on γ-Al₂O₃ is promoted by unsaturated CH₂ end. Phys. Chem. Chem. Phys., 2022, 24, 23357- 23366 (PREPRINT ChemRxiv 2021)

83. Enantioselective synthesis of γ-butenolides through Pd-catalysed C5-selective allylation of siloxyfurans. Richard, F.; Aubert, S.; Katsina, T.; Reinalda, L.;  Palomas, D.; Crespo‑Otero, R.; Huang, J.; Leitch, D. C.; Mateos, C; Arseniyadis, S.* Nature Synthesis 2022,1, 641–648.

82. Belmonte-Vázquez, J.L.; Hernández-Morales, E.A.; E. A.; Hernández, F.D.; García-González, Ma. C; Miranda, Luis D; Crespo-Otero, R.; Rodríguez-Molina, B.* L. Asymmetric Dual-State Emitters Featuring Thiazole Acceptors. Eur. J. Org. Chem. 2022, e202200372.

81. Crespo-Otero, R.; Blancafort, L. A global potential energy surface approach to the photophysics of AIEgens: The role of conical intersections. Chapter 14, Handbook of Aggregation-Induced Emission. Volume 1: Tutorial Lectures and Mechanism Studies. Edited by Y. Tang and B. Z. Tang

80. Yamamoto, M.*; Zhao, Q.; Goto, S.; Gu, Y.; Toriyama, T.; Yamamoto, T.; Nishihara, H.; Aziz, A.; Crespo-Otero, R.;  Di Tommaso, D.*;  Tamura, M.; Tomishige, K.; Kyotani, T.; Yamazaki, K.* Porous nanographene formation on γ-alumina Nanoparticles via Transition-Metal-Free Methane Activation. Chem. Sci., 2022,13, 3140-3146.

79. Aziz, A.*;  Sidat, A., Talati, P.; Crespo-Otero, R*. Understanding the solid state luminescence and piezochromic properties in polymorphs of an anthracene derivative. Phys. Chem. Chem. Phys., 2022,24, 2832-2842.

78. Stojanović, L.; Crespo-Otero, R.* Emission Quenching in Tetraphenylfuran Crystal: Why This Propeller-Shaped Molecule Does Not Emit in the Condensed Phase. Molecules 2022, 27, 522. Special issue in Photophysics and Photochemistry in Complex Molecular Systems.

77. Hernandez, F. J.; Fei, Z.; Osborne, C.; Crespo-Otero, R.*; Heeney, M.; Dimitrov, S.* Triplet Generation Dynamics in Si and Ge Bridged Conjugated Co-Polymers. J. Phys. Chem. C. 2022, 126, 2, 1036–1045.

-2021-

76. Hernandez, F.J. ; Crespo-Otero, R.* Excited state mechanisms in crystalline carbazole: the role of aggregation and isomeric defects. J. Mater. Chem. C, 2021, 9, 11882. (PREPRINT ChemRxiv 2021).

75. Sunahiro, S.; Nomura, K.; Goto, S.; Kanamaru, K.; Tang, R.; Yamamoto, M.; Yoshii, T.; Kondo, J.N.; Qi, Z.; Nabi, A.G.; Crespo-Otero, R.; Di Tommaso, D.; Kyotani, T. and Nishihara, H. Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide. J. Mater. Chem. A. 2021, 9, 14296-142308.

74. Cirulli, M; Salvadori, E.; Zhang, Z-H.; Dommett, M.; Tuna, F.; Bamberger, H.; Lewis, J.; Kaur, A.; Tizzard, G.; van Slageren, J.; Crespo-Otero, R.*; Goldup, S.*; Roessler, M.* Rotaxane Co(II) Complexes as Field-Induced Single-Ion Magnets. Angew. Chem. Int. Ed. 2021. 60, 16051-16058. (PREPRINT ChemRxiv 2021).

73. Fang, L.; Crespo-Otero, R.; Jones, CR and Watkinson, M. Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy. Sensors and Actuactors B: Chemical, 2021, 338, 129850 (PREPRINT: ChemRxiv 2020)

72. Posligua, V,; Pandya, D.; Aziz, A.; Rivera, M.; Crespo-Otero, R.; Hamad, S.; Grau-Crespo, R. Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks. J. Phys. Energy 2021,3 034005 (PREPRINT: aRxiv 2020)

71. Rivera, M.; Stojanović, L.; Crespo-Otero, R.* The role of conical intersections on the efficiency of fluorescent organic molecular crystals. J. Phys. Chem. A. 2021, 125, 1012 (PREPRINT: ChemRxiv 2020)

70. Zhou, J.; Stojanovic, L; Berezin, AA.; Battisti, T.; Gill, A.; Kariuki, B.; Bonifazi, D.; Crespo-Otero, R.*; Wasielewski, M.* and Wu, YL.*. Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores. Chem. Sci. 2021, 12, 767-773.

-2020-

69. Stojanović, L.; Crespo-Otero, R.*. Aggregation Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States. J. Phys. Chem. C. 2020. 124, 32, 17752–17761. (This article has been selected as ACS editor’s choice) (PREPRINT: ChemRxiv 2020).

68. Dommett, M.; Rivera, M.; Smith, M. T. H.; Crespo-Otero, R.*. Molecular and Crystalline Requirements for Solid State Fluorescence Exploiting Excited State Intramolecular Proton Transfer. J. Mat. Chem. C. 2020, 8, 2558-2568. (PREPRINT: ChemRxiv 2019)

67. Rivera, M.; Dommet, M.; Sidat, A.; Rahim, W.; Crespo-Otero, R.*. Fromage: A Library for the Study of Molecular Crystal Excited States at the Aggregate Scale. J. Comp. Chem., 2020, 41, 1045. (PREPRINT: ChemRxiv 2019)

 -2019-

66. Fang, L.; Trigiante, G.; Crespo-Otero, R.; Hawes, C.C.; Philpott, M.; Jones, C.R. and Watkinson, M. Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2+. Chem. Sci. 2019, 10, 10881. (This article is part of the themed collection: The Mechanisms of Supramolecular Chemistry)

65. Fang, L.; Trigiante, G.; Crespo-Otero, R.; Philpott, M.; Jones, C.R. and Watkinson, M. An alternative modular ‘click-SNAr-click’ approach to develop subcellular localised fluorescent probes to image mobile Zn2+. Org. Biomol. Chem., 2019,17, 10013. (This article is part of the themed collection: The Mechanisms of Supramolecular Chemistry)

64. Polyak, I.; Hutton, L.; Crespo-Otero, R.; Barbatti, M. and Knowles, P.J. Ultrafast photo-induced dynamics of 1,3-
cyclohexadiene using XMS-CASPT2 surface hopping. J. Chem. Theory Comput. 2019, 15, 73929.

63. Stojanović, L.; and Crespo-Otero, R.*. Understanding aggregation induced emission in a propeller-shaped blue emitter. ChemPhotoChem, 2019, 3, 907 (Special Issue: Computational Photochemistry).

62. Rivera, M.; Dommett, M.; and Crespo-Otero, R.*. ONIOM(QM:QM’) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals. J. Chem. Theory Comp. 2019, 15, 2504. (PREPRINT: ChemRxiv. 2018)

61. Crespo-Otero, R.*; Li, Q.; Blancafort, L.*. Exploring Potential Energy Surfaces for Aggregation‐Induced Emission ‐ from Solution to Crystal. Chem. Asian J. 2019, 14, 700-714. (Special Issue: Aggregation‐Induced Emission)

-2018-

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)

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

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

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

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-

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.

54. Whalley, L.; Crespo-Otero, R.; Walsh, A. H-Centre and V-Centre Defects in Hybrid Halide Perovskites. ACS Energy Letters 2017, 2, 2713.

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.

52. Dommett, M.; Crespo-Otero, R.*. Excited State Proton Transfer in 2’-Hydroxychalcone derivatives. Phys. Chem. Chem. Phys. 2017, 19, 2409-2416. 

-2016-

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.

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).

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. 

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”).

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.

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.

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-

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.

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.

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.

41. Crespo-Otero, R.*; Walsh, A.; Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4. J. Phys. Chem. Lett. 2015, 6, 2379.

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.

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 –

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-

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- 

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-

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 χ1in 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-

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_HHspin-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-

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-

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-

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.

-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.

l. 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.