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Research

Publications: Dr Rachel Crespo Otero

Richard F, Aubert S, Katsina T, Reinalda L, Palomas D, Crespo-Otero R, Huang J, Leitch DC et al. ( 2022 ) . Enantioselective synthesis of γ-butenolides through Pd-catalysed C5-selective allylation of siloxyfurans . Nature Synthesis1 - 8 .
Crespo‐Otero R, Blancafort L ( 2022 ) . A Global Potential Energy Surface Approach to the Photophysics of AIEgens . Handbook of Aggregation‐Induced Emission ,
Yamamoto M, Zhao Q, Goto S, Gu Y, Toriyama T, Yamamoto T, Nishihara H, Aziz A et al. ( 2022 ) . Porous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation . Chemical Science
Stojanovic L, Crespo-Otero R ( 2022 ) . Emission quenching in tetraphenylfuran crystal: Why this propeller-shaped molecule does not emit in the condensed phase . Molecules vol. 27 , ( 2 )
Aziz A, Sidat A, Talati P, Crespo-Otero R ( 2022 ) . Understanding the solid state luminescence and piezochromic properties in polymorphs of an anthracene derivative . Physical Chemistry Chemical Physics vol. 24 , ( 5 ) 2832 - 2842 .
Belmonte-Vázquez JL, Hernández-Morales EA, Hernández F, García-González MC, Miranda LD, Crespo-Otero R, Rodríguez-Molina B ( 2022 ) . Asymmetric Dual-State Emitters Featuring Thiazole Acceptors . European Journal of Organic Chemistry
Hernández FJ, Crespo-Otero R ( 2021 ) . Excited state mechanisms in crystalline carbazole: The role of aggregation and isomeric defects . Journal of Materials Chemistry C vol. 9 , ( 35 ) 11882 - 11892 .
Cirulli M, Salvadori E, Zhang ZH, Dommett M, Tuna F, Bamberger H, Lewis JEM, Kaur A et al. ( 2021 ) . Rotaxane Co<sup>II</sup> Complexes as Field-Induced Single-Ion Magnets . Angewandte Chemie - International Edition vol. 60 , ( 29 ) 16051 - 16058 .
Posligua V, Pandya D, Aziz A, Rivera M, Otero RC, Hamad S, Crespo RG ( 2021 ) . Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks . JPhys Energy vol. 3 , ( 3 )
Cirulli M, Salvadori E, Zhang Z, Dommett M, Tuna F, Bamberger H, Lewis JEM, Kaur A et al. ( 2021 ) . Rotaxane CoII Complexes as Field‐Induced Single‐Ion Magnets . Angewandte Chemie vol. 133 , ( 29 ) 16187 - 16194 .
Sunahiro S, Nomura K, Goto S, Kanamaru K, Tang R, Yamamoto M, Yoshii T, N. Kondo J et al. ( 2021 ) . Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide . Journal of Materials Chemistry A
Fang L, Crespo-Otero R, Jones CR, Watkinson M ( 2021 ) . 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 Actuators B: Chemical: international journal devoted to research and development of physical and chemical transducers vol. 338 ,
Rivera M, Stojanović L, Crespo-Otero R ( 2021 ) . Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals . The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory vol. 125 , ( 4 ) 1012 - 1024 .
Hernández FJ, Fei Z, Osborne C, Crespo-Otero R, Heeney M, Dimitrov SD ( 2021 ) . Triplet Generation Dynamics in Si- and Ge-Bridged Conjugated Copolymers . The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Posligua V, Pandya D, Aziz A, Rivera M, Crespo-Otero R, Hamad S, Grau-Crespo R ( 2020 ) . Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks .
Zhou J, Stojanovic L, Berezin AA, Battisti T, Gill A, Kariuki B, Bonifazi D, Crespo-Otero R et al. ( 2020 ) . Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores . Chemical Science
Stojanović L, Crespo-Otero R ( 2020 ) . Aggregation-Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States . Journal of Physical Chemistry C vol. 124 , ( 32 ) 17752 - 17761 .
Dommett M, Rivera M, Smith MTH, Crespo-Otero R ( 2020 ) . Molecular and crystalline requirements for solid state fluorescence exploiting excited state intramolecular proton transfer . Journal of Materials Chemistry C
Rivera M, Dommett M, Sidat A, Rahim W, Crespo-Otero R ( 2020 ) . fromage: A library for the study of molecular crystal excited states at the aggregate scale . Journal of Computational Chemistry
Fang L, Trigiante G, Crespo-Otero R, Philpott MP, Jones CR, Watkinson M ( 2019 ) . An alternative modular 'click-SNAr-click' approach to develop subcellular localised fluorescent probes to image mobile Zn2+  . Organic and Biomolecular Chemistry
Fang L, Trigiante G, Crespo-Otero R, Hawes CS, Philpott M, Jones CR, Watkinson M ( 2019 ) . Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2+ . Chemical Science
Polyak I, Hutton L, Crespo-Otero R, Barbatti M, Knowles PJ ( 2019 ) . Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping . J Chem Theory Comput vol. 15 , ( 7 ) 3929 - 3940 .
Stojanović L, Crespo‐Otero R ( 2019 ) . Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter . ChemPhotoChem Article cptc.201900075 ,
Rivera M, Dommett M, Crespo-Otero R ( 2019 ) . ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals . J Chem Theory Comput vol. 15 , ( 4 ) 2504 - 2516 .
Crespo-Otero R, Li Q, Blancafort L ( 2019 ) . Exploring Potential Energy Surfaces for Aggregation-Induced Emission-From Solution to Crystal . Chem Asian J vol. 14 , ( 6 ) 700 - 714 .
del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D, CRESPO OTERO R ( 2018 ) . Water oxidation catalysed by quantum-sized BiVO4 . Journal of Materials Chemistry A ( 48 )
Mieres-Perez J, Costa P, Mendez-Vega E, CRESPO OTERO R, Sander W ( 2018 ) . Switching the Spin State of Pentafluorophenylnitrene: Isolation of a Singlet Arylnitrene Complex . Journal of the American Chemical Society
JONES CR, TRINCHERA P, SUN W, kurdi N, Crespo-Otero R, Palomas D, Javid F, Saeed A ( 2018 ) . Aryne-Mediated Arylation of Hantzsch Esters: Access to Highly Substituted Aryl-dihydropyridines, Aryl-tetrahydropyridines and Spiro[benzocyclobutene-1,1′-(3′,4′-dihydropyridines)] . SYNTHESIS vol. 50 , ( 23 )
Fang L, Trigiante G, Kousseff CJ, Crespo-Otero R, Philpott MP, Watkinson M ( 2018 ) . Biotin-tagged fluorescent sensor to visualize 'mobile' Zn2+ in cancer cells . Chem Commun (Camb)
CRESPO OTERO R, Barbatti M ( 2018 ) . Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics . Chemical Reviews
DOMMETT M, RIVERA M, CRESPO OTERO R ( 2017 ) . How Inter- and Intramolecular Processes Dictate Aggregation Induced Emission in Crystals Undergoing Excited State Proton Transfer . Journal of Physical Chemistry Letters
Whalley LD, CRESPO OTERO R, Walsh A ( 2017 ) . H-Center and V-Center Defects in Hybrid Halide Perovskites . ACS Energy Letters vol. 2 , 2713 - 2714 .
JONES CR, Trinchera P, Sun W, Smith JE, Palomas D, Crespo-Otero R ( 2017 ) . Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Co-valent Ene Adducts from a 1,4-Dihydropyridine Reaction . Organic Letters
Grau‐Crespo R, Aziz A, Collins AW, Crespo‐Otero R, Hernández NC, Rodriguez‐Albelo LM, Ruiz‐Salvador AR, Calero S et al. ( 2016 ) . Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks . Angewandte Chemie vol. 128 , ( 52 ) 16246 - 16250 .
Dommett M, CRESPO OTERO R ( 2016 ) . Excited state proton transfer in 2′-hydroxychalcone derivatives . Physical Chemistry Chemical Physics vol. 19 , 2409 - 2406 .
Grau‐Crespo R, Aziz A, Collins AW, Crespo‐Otero R, Hernández NC, Rodriguez‐Albelo LM, Ruiz‐Salvador AR, Calero S et al. ( 2016 ) . Frontispiz: Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks . Angewandte Chemie vol. 128 , ( 52 )
Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M ( 2016 ) . New Insights into the State Trapping of UV-Excited Thymine . Molecules (Basel, Switzerland) vol. 21 , ( 11 )
Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S et al. ( 2016 ) . Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks . Angewandte Chemie - International Edition vol. 55 , ( 52 ) 16012 - 16012 .
Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S et al. ( 2016 ) . Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks . Angewandte Chemie International Edition
Antol I, Glasovac Z, Margetić D, Crespo-Otero R, Barbatti M ( 2016 ) . Insights on the Auxochromic Properties of the Guanidinium Group . Journal of Physical Chemistry A vol. 120 , ( 36 ) 7088 - 7100 .
Arbelo-González W, CRESPO OTERO R, Barbatti M ( 2016 ) . Steady and time-resolved photoelectron spectra based on nuclear ensembles . Journal of Chemical Theory and Computation
Geethalakshmi KR, Ng TY, Crespo-Otero R ( 2016 ) . Tunable optical properties of OH-functionalised graphene quantum dots . Journal of Materials Chemistry C vol. 4 , ( 36 ) 8429 - 8438 .
Zhu J, McMorrow J, Crespo-Otero R, Ao G, Zheng M, Gillin WP, Palma M ( 2016 ) . Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations . J Am Chem Soc vol. 138 , ( 9 ) 2905 - 2908 .
Geethalakshmi KR, Ng TY, Crespo-Otero R ( 2016 ) . Tunable optical properties of OH-functionalised graphene quantum dots . Journal of Materials Chemistry C vol. 4 , ( 36 ) 8429 - 8438 .
Butler K, Crespo-Otero R, Buckeridge J, Scanlon D, Bovill E, Lidzey D ( 2015 ) . Band energy control of molybdenum oxide by surface hydration . Applied Physics Letters vol. 107 , 231605 - 231605 .
Barbatti M, Crespo-Otero R ( 2015 ) . Surface hopping dynamics with DFT excited states . 415 - 444 .
Crespo-Otero R, Kungwan N, Barbatti M ( 2015 ) . Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer . Chemical Science
Martinez Gonzalez M, Bravo-Rodriguez K, Suardiaz R, Garcia de la Vega JM, Montero LA, Crespo-Otero R ( 2015 ) . Complexes of nitric oxide with water and imidazole .
Crespo-Otero R, Walsh A ( 2015 ) . Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4 . Journal of Physical Chemistry Letters vol. 6 , 2379 - 2383 .
Skelton J, da Silva EL, CRESPO OTERO R, Hatcher LE, Raithby P, Parker S, Walsh A ( 2015 ) . Electronic Excitations in Molecular Solids: Bridging Theory and Experiment . Faraday Discussions
Skelton JM, Crespo-Otero R, Hatcher LE, Parker SC, Raithby PR, Walsh A ( 2015 ) . Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et<inf>4</inf>dien)(η<sup>2</sup>-O,ON)(η<sup>1</sup>-NO<inf>2</inf>)] . CrystEngComm vol. 17 , ( 2 ) 383 - 394 .
Antol I, Glasovac Z, Crespo-Otero R, Barbatti M ( 2014 ) . Guanidine and guanidinium cation in the excited state - Theoretical investigation . Journal of Chemical Physics vol. 141 , ( 7 )
Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W, Barbatti M ( 2014 ) . Photo-stability of peptide-bond aggregates: N-methylformamide dimers . Physical Chemistry Chemical Physics vol. 16 , ( 35 ) 18877 - 18887 .
Sen K, Crespo-Otero R, Thiel W, Barbatti M ( 2014 ) . Electronic structure of fullerene-squaraine complexes for photovoltaic devices . Computational and Theoretical Chemistry vol. 1040-1041 , 237 - 242 .
Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M ( 2014 ) . Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study . Journal of Chemical Theory and Computation vol. 10 , ( 4 ) 1395 - 1405 .
San Fabián J, García De La Vega JM, Suardíaz R, Fernández-Oliva M, Pérez C, Crespo-Otero R, Contreras RH ( 2013 ) . Computational NMR coupling constants: Shifting and scaling factors for evaluating <inf>1</inf>J<inf>CH</inf> . Magnetic Resonance in Chemistry vol. 51 , ( 12 ) 775 - 787 .
Santos-Carballal D, Suardíaz R, Crespo-Otero R, González L, Pérez CS ( 2013 ) . Conformational and NMR study of some furan derivatives by DFT methods . Journal of Molecular Modeling vol. 19 , ( 10 ) 4591 - 4601 .
Crespo-Otero R, Bravo-Rodriguez K, Roy S, Benighaus T, Thiel W, Sander W, Sánchez-García E ( 2013 ) . Interactions of aromatic radicals with water . ChemPhysChem vol. 14 , ( 4 ) 805 - 811 .
Crespo-Otero R, Mardyukov A, Sanchez-Garcia E, Barbatti M, Sander W ( 2013 ) . Photochemistry of N-methylformamide: Matrix isolation and nonadiabatic dynamics . ChemPhysChem vol. 14 , ( 4 ) 827 - 836 .
García De La Vega JM, San Fabián J, Crespo-Otero R, Suardíaz R, Pérez C ( 2013 ) . Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ<inf>1</inf> . International Journal of Quantum Chemistry vol. 113 , ( 5 ) 656 - 660 .
Sen K, Crespo-Otero R, Weingart O, Thiel W, Barbatti M ( 2013 ) . Interfacial states in donor-acceptor organic heterojunctions: Computational insights into thiophene-oligomer/fullerene junctions . Journal of Chemical Theory and Computation vol. 9 , ( 1 ) 533 - 542 .
Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W ( 2012 ) . Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine . Journal of Chemical Physics vol. 137 , ( 22 )
Crespo-Otero R, Barbatti M ( 2012 ) . Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran . Marco Antonio Chaer Nascimento , vol. 4 ,
Crespo-Otero R, Barbatti M ( 2012 ) . Spectrum simulation and decomposition with nuclear ensemble: Formal derivation and application to benzene, furan and 2-phenylfuran . Theoretical Chemistry Accounts vol. 131 , ( 6 ) 1 - 14 .
Hernández-Rodríguez EW, Sánchez-García E, Crespo-Otero R, Montero-Alejo AL, Montero LA, Thiel W ( 2012 ) . Understanding rhodopsin mutations linked to the Retinitis pigmentosa disease: A QM/MM and DFT/MRCI study . Journal of Physical Chemistry B vol. 116 , ( 3 ) 1060 - 1076 .
Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S ( 2011 ) . Ultrafast dynamics of UV-excited imidazole . ChemPhysChem vol. 12 , ( 17 ) 3365 - 3375 .
Crespo-Otero R, Barbatti M ( 2011 ) . Cr(CO)<inf>6</inf> photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation . Journal of Chemical Physics vol. 134 , ( 16 )
Suardíaz R, Crespo-Otero R, Pérez C, Fabián JS, De La Vega JMG ( 2011 ) . Communication: Accurate determination of side-chain torsion angle <inf>1</inf> in proteins: Phenylalanine residues . Journal of Chemical Physics vol. 134 , ( 6 )
Odio OF, Martínez A, Martínez R, Crespo-Otero R, Montero-Cabrera LA ( 2011 ) . Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach . Journal of Molecular Structure vol. 985 , ( 1 ) 34 - 47 .
Mardyukov A, Crespo-Otero R, Sanchez-Garcia E, Sander W ( 2010 ) . Photochemistry and reactivity of the phenyl radical-water system: A matrix isolation and computational study . Chemistry - A European Journal vol. 16 , ( 29 ) 8679 - 8689 .
Mardyukov A, Crespo‐Otero R, Sanchez‐Garcia E, Sander W ( 2010 ) . Inside Cover: Photochemistry and Reactivity of the Phenyl Radical–Water System: A Matrix Isolation and Computational Study (Chem. Eur. J. 29/2010) . Chemistry - A European Journal vol. 16 , ( 29 ) 8566 - 8566 .
Pérez-Badell Y, Crespo-Otero R, Méndez-Vega E, Montero LA ( 2010 ) . Molecular orbital model of the influence of interaction between O<inf>2</inf> and aluminosilicate sites on the triplet-singlet energy gap and reactivity . Journal of Molecular Graphics and Modelling vol. 28 , ( 8 ) 746 - 754 .
Contreras RH, Suardíaz R, Pérez C, Crespo-Otero R, San Fabián J, De La García Vega JM ( 2010 ) . NMR spin-spin coupling constants and hyperconjugative interactions . International Journal of Quantum Chemistry vol. 110 , ( 3 ) 532 - 539 .
Crespo-Otero R, Bravo-Rodríguez K, Suardíaz R, Montero LA, De La Vega JMG ( 2009 ) . Theoretical study of imidazole⋯no complexes . Journal of Physical Chemistry A vol. 113 , ( 52 ) 14595 - 14605 .
Mardyukov A, Sanchez‐Garcia E, Crespo‐Otero R, Sander W ( 2009 ) . Interaction and Reaction of the Phenyl Radical with Water: A Source of OH Radicals . Angewandte Chemie vol. 121 , ( 26 ) 4898 - 4901 .
Mardyukov A, Sanchez-Garcia E, Crespo-Otero R, Sander W ( 2009 ) . Interaction and reaction of the phenyl radical with water: A source of OH radicals . Angewandte Chemie - International Edition vol. 48 , ( 26 ) 4804 - 4807 .
Crespo-Otero R, Sánchez-García E, Suardíaz R, Montero LA, Sander W ( 2008 ) . Interactions between simple radicals and water . Chemical Physics vol. 353 , ( 1-3 ) 193 - 201 .
Contreras RH, Suardíaz R, Pérez C, Crespo-Otero R, San Fabián J, De La García Vega JM ( 2008 ) . Karplus equation for<sup>3</sup>J<inf>HH</inf> spin-spin couplings with unusual<sup>3</sup>J(180°) &lt; <sup>3</sup>J(0°) relationship . Journal of Chemical Theory and Computation vol. 4 , ( 9 ) 1494 - 1500 .
Pérez C, Suardíaz R, Ortiz PJ, Crespo-Otero R, Bonetto GM, Gavín JA, De La Vega García JM, San Fabián J et al. ( 2008 ) . On the unusual <sup>2</sup>J<inf>C2-Hf</inf> coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes . Magnetic Resonance in Chemistry vol. 46 , ( 9 ) 846 - 850 .
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Noheda-Marin P, Garcia de la Vega JM, Montero-Cabrera LA, Ruiz García JA, Caldera-Luzardo JA et al. ( 2008 ) . Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues . Bioorganic and Medicinal Chemistry vol. 16 , ( 12 ) 6448 - 6459 .
Crespo-Otero R, Suardiaz R, Pina-Luis G, Valdés MG, Díaz-García ME, Montero LA ( 2008 ) . Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor . Journal of Molecular Structure: THEOCHEM vol. 852 , ( 1-3 ) 71 - 77 .
Suardíaz R, Pérez C, Crespo-Otero R, De La Vega JMG, Fabián JS ( 2008 ) . Influence of density functionals and basis sets on one-bond carbon-carbon NMR spin-spin coupling constants . Journal of Chemical Theory and Computation vol. 4 , ( 3 ) 448 - 456 .
Alvarez-Ginarte YM, Marrero-Ponce Y, Ruiz-GarcíA JA, Montero-Cabrera LA, De La Vega JMG, Marin PN, Crespo-Otero R, Zaragoza FT et al. ( 2008 ) . Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids . Journal of Computational Chemistry vol. 29 , ( 3 ) 317 - 333 .
Sánchez-García E, Mardyukov A, Tekin A, Crespo-Otero R, Montero LA, Sander W, Jansen G ( 2008 ) . Ab initio and matrix isolation study of the acetylene-furan dimer . Chemical Physics vol. 343 , ( 2-3 ) 168 - 185 .
Montero-Cabrera LA, Röhrig U, Padrón-Garcia JA, Crespo-Otero R, Montero-Alejo AL, Garcia De La Vega JM, Chergui M, Rothlisberger U ( 2007 ) . 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 . Journal of Chemical Physics vol. 127 , ( 14 )
Crespo-Otero R, Suardiaz R, Montero LA, García De La Vega JM ( 2007 ) . Potential energy surfaces and Jahn-Teller effect on C H4 ...NO complexes . Journal of Chemical Physics vol. 127 , ( 10 )
Crespo-Otero R, Pérez-Badell Y, Padrón-García JA, Montero-Cabrera LA ( 2007 ) . Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: The role of entropy of association . Theoretical Chemistry Accounts vol. 118 , ( 3 ) 649 - 663 .
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Montero LA, Ruiz-García JA, Padrón-García A, Torrens Zaragoza F ( 2006 ) . Quantitative structure - Activity relationship of the 4,5α- dihydrotestosterone steroid family . QSAR and Combinatorial Science vol. 25 , ( 10 ) 881 - 894 .
Crespo-Otero R, Montero LA, Stohrer WD, García De La Vega JM ( 2005 ) . Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association . Journal of Chemical Physics vol. 123 , ( 13 )
Yoanna María Alvarez‐Ginarte, Rachel Crespo, Luis Alberto Montero‐Cabrera, Ruiz-Garcia JA, Ponce YM, Santana R, Pardillo-Fontdevila E, Alonso-Becerra E ( 2005 ) . A novel in‐silico approach for QSAR Studies of Anabolic and Androgenic Activities in the 17β‐hydroxy‐5α‐androstane Steroid Family . Molecular Informatics vol. 24 , ( 2 ) 218 - 226 .
Padrón-García JA, Crespo-Otero R, Hernández-Rodríguez EW, Garriga P, Montero LA, García-Piñeiro JC ( 2004 ) . Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin . Proteins: Structure, Function and Genetics vol. 57 , ( 2 ) 392 - 399 .
Crespo-Otero R, Montero LA, Rosquete G, Padrón-García JA, González-Jonte RH ( 2004 ) . Theoretical Model of Internal Rotation in Monosubstituted Derivatives of Furfural . Journal of Computational Chemistry vol. 25 , ( 3 ) 429 - 438 .