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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
10.1039/c9tc05717j
https://qmro.qmul.ac.uk/xmlui/handle/123456789/62659
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
10.1002/jcc.26144
https://qmro.qmul.ac.uk/xmlui/handle/123456789/62480
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
10.1039/c9ob01855g
https://qmro.qmul.ac.uk/xmlui/handle/123456789/60986
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
10.1039/c9sc04300d
https://qmro.qmul.ac.uk/xmlui/handle/123456789/60990
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.
10.1021/acs.jctc.9b00396
https://qmro.qmul.ac.uk/xmlui/handle/123456789/58578
Stojanovi¿ L, Crespo¿Otero R(2019). Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter. ChemPhotoChem Article cptc.201900075,
10.1002/cptc.201900075
https://qmro.qmul.ac.uk/xmlui/handle/123456789/58579
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.
10.1021/acs.jctc.8b01180
https://qmro.qmul.ac.uk/xmlui/handle/123456789/56913
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.
10.1002/asia.201801649
https://qmro.qmul.ac.uk/xmlui/handle/123456789/54855
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)
10.1039/C8TA08015A
https://qmro.qmul.ac.uk/xmlui/handle/123456789/53490
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
10.1021/jacs.8b10792
https://qmro.qmul.ac.uk/xmlui/handle/123456789/52683
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)
10.1055/s-0037-1611065
https://qmro.qmul.ac.uk/xmlui/handle/123456789/49943
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)
10.1039/c8cc05425h
https://qmro.qmul.ac.uk/xmlui/handle/123456789/43649
CRESPO OTERO R, Barbatti M(2018). Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. Chemical Reviews
10.1021/acs.chemrev.7b00577
https://qmro.qmul.ac.uk/xmlui/handle/123456789/39044
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
10.1021/acs.jpclett.7b02893
https://qmro.qmul.ac.uk/xmlui/handle/123456789/30423
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.
10.1021/acsenergylett.7b00995
https://qmro.qmul.ac.uk/xmlui/handle/123456789/28688
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
10.1021/acs.orglett.7b02272
https://qmro.qmul.ac.uk/xmlui/handle/123456789/25450
Dommett M, CRESPO OTERO R(2017). Excited state proton transfer in 2′-hydroxychalcone derivatives. Physical Chemistry Chemical Physics vol. 19, 2409-2406.
10.1039/c6cp07541j
https://qmro.qmul.ac.uk/xmlui/handle/123456789/18468
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)
10.3390/molecules21111603
https://qmro.qmul.ac.uk/xmlui/handle/123456789/18131
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.
10.1002/anie.201685261
https://qmro.qmul.ac.uk/xmlui/handle/123456789/18947
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
10.1002/anie.201609439
https://qmro.qmul.ac.uk/xmlui/handle/123456789/18003
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.
10.1021/acs.jpca.6b05180
https://qmro.qmul.ac.uk/xmlui/handle/123456789/15445
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
10.1021/acs.jctc.6b00704
https://qmro.qmul.ac.uk/xmlui/handle/123456789/32408
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.
10.1039/c6tc02785g
https://qmro.qmul.ac.uk/xmlui/handle/123456789/15057
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.
10.1021/jacs.5b12086
https://qmro.qmul.ac.uk/xmlui/handle/123456789/12012
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.
10.1039/c6tc02785g
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.
10.1063/1.4937460
https://qmro.qmul.ac.uk/xmlui/handle/123456789/10807
Barbatti M, Crespo-Otero R(2015). Surface hopping dynamics with DFT excited states. 415-444.
10.1007/128_2015_610
https://qmro.qmul.ac.uk/xmlui/handle/123456789/11878
Crespo-Otero R, Kungwan N, Barbatti M(2015). Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Chemical Science
10.1039/C5SC01902H
https://qmro.qmul.ac.uk/xmlui/handle/123456789/10812
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.
10.1007/s00214-015-1691-x
https://qmro.qmul.ac.uk/xmlui/handle/123456789/11299
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.
10.1021/acs.jpclett.5b00966
https://qmro.qmul.ac.uk/xmlui/handle/123456789/10814
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
10.1039/C4FD00168K
https://qmro.qmul.ac.uk/xmlui/handle/123456789/11760
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.
10.1039/c4ce01411a
https://qmro.qmul.ac.uk/xmlui/handle/123456789/6620
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)
10.1063/1.4892569
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.
10.1039/c4cp02518k
https://qmro.qmul.ac.uk/xmlui/handle/123456789/11761
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.
10.1016/j.comptc.2014.02.024
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.
10.1021/ct4011079
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.
10.1002/mrc.4014
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.
10.1007/s00894-013-1964-z
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.
10.1002/cphc.201200840
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.
10.1002/cphc.201200573
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.
10.1002/qua.24030
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.
10.1021/ct300844y
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)
10.1063/1.4731649
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.
10.1007/s00214-012-1237-4
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.
10.1021/jp2037334
Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S(2011). Ultrafast dynamics of UV-excited imidazole. ChemPhysChem vol. 12, (17) 3365-3375.
10.1002/cphc.201100453
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)
10.1063/1.3582914
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)
10.1063/1.3553204
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.
10.1016/j.molstruc.2010.10.006
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.
10.1002/chem.200903362
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.
10.1016/j.jmgm.2010.01.012
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.
10.1002/qua.22136
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.
10.1021/jp9042733
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.
10.1002/anie.200806268
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.
10.1016/j.chemphys.2008.08.012
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.
10.1021/ct800145h
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.
10.1002/mrc.2268
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.
10.1016/j.bmc.2008.04.001
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.
10.1016/j.theochem.2007.12.028
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.
10.1021/ct7003287
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.
10.1002/jcc.20745
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.
10.1016/j.chemphys.2007.09.053
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)
10.1063/1.2761869
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)
10.1063/1.2752805
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.
10.1007/s00214-007-0346-y
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.
10.1002/qsar.200510162
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)
10.1063/1.2042451
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.
10.1002/qsar.200430889
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.
10.1002/prot.20204
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.
10.1002/jcc.10393
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