Publications:  Dr Rachel Crespo Otero

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.

Stojanovi¿ 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

Dommett M, CRESPO OTERO R(2016). Excited state proton transfer in 2′-hydroxychalcone derivatives. Physical Chemistry Chemical Physics vol. 19, 2409-2406.

Stojanovi¿ 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, Margeti¿ 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)(η²-O,ON)(η¹-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. 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.

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 - 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 for³J<inf>HH</inf> spin-spin couplings with unusual³J(180°) &lt; ³J(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 ²J<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.