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Publications:  Dr Rachel Crespo Otero

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
http://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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/28688
JONES CR, Trinchera P, Sun W et al. (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
http://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
10.1039/c6cp07541j
http://qmro.qmul.ac.uk/xmlui/handle/123456789/18468
Grau-Crespo R, Aziz A, Collins AW 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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/18947
Stojanovi¿ L, Bai S, Nagesh J et al. (2016) . New Insights into the State Trapping of UV-Excited Thymine.Molecules (Basel, Switzerland) vol. 21, (11)
Stojanovi¿ L, Bai S, Nagesh J et al. (2016) . New Insights into the State Trapping of UV-Excited Thymine.Molecules vol. 21, (11)
10.3390/molecules21111603
http://qmro.qmul.ac.uk/xmlui/handle/123456789/18131
Grau-Crespo R, Aziz A, Collins AW 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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/18003
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
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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/15057
Zhu J, McMorrow J, Crespo-Otero R et al. (2016) . Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations.J Am Chem Soc vol. 138, (9) 2905-2908.
10.1021/jacs.5b12086
http://qmro.qmul.ac.uk/xmlui/handle/123456789/12012
Barbatti M, Crespo-Otero R (2016) . Surface Hopping Dynamics with DFT Excited States.Top Curr Chem vol. 368, 415-444.
10.1007/128_2014_605
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11878
Butler K, Crespo-Otero R, Buckeridge J et al. (2015) . Band energy control of molybdenum oxide by surface hydration.Applied Physics Letters vol. 107, 231605-231605.
10.1063/1.4937460
http://qmro.qmul.ac.uk/xmlui/handle/123456789/10807
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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/10812
Martinez Gonzalez M, Bravo-Rodriguez K, Suardiaz R et al. (2015) . Complexes of nitric oxide with water and imidazole.
10.1007/s00214-015-1691-x
http://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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/10814
Skelton J, da Silva EL, CRESPO OTERO R et al. (2015) . Electronic Excitations in Molecular Solids: Bridging Theory and Experiment.Faraday Discussions
10.1039/C4FD00168K
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11760
Skelton JM, Crespo-Otero R, Hatcher LE et al. (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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/6620
Crespo-Otero R, Mardykov A, Sanchez-Garcia E et al. (2014) . Photo-stability of peptide-bond aggregates: N-methylformamide dimers.Phys Chem Chem Phys vol. 16, (35) 18877-18887.
10.1039/c4cp02518k
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11761
Antol I, Glasovac Z, Crespo-Otero R et al. (2014) . Guanidine and guanidinium cation in the excited state--theoretical investigation.J Chem Phys vol. 141, (7)
10.1063/1.4892569
Sen K, Crespo-Otero R, Thiel W et al. (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 et al. (2014) . Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.J Chem Theory Comput vol. 10, (4) 1395-1405.
10.1021/ct4011079
San Fabián J, García de la Vega JM, Suardíaz R et al. (2013) . Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH.Magn Reson Chem vol. 51, (12) 775-787.
10.1002/mrc.4014
Santos-Carballal D, Suardíaz R, Crespo-Otero R et al. (2013) . Conformational and NMR study of some furan derivatives by DFT methods.J Mol Model vol. 19, (10) 4591-4601.
10.1007/s00894-013-1964-z
Crespo-Otero R, Bravo-Rodriguez K, Roy S et al. (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 et al. (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 et al. (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 et al. (2013) . Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions.J Chem Theory Comput vol. 9, (1) 533-542.
10.1021/ct300844y
Barbatti M, Lan Z, Crespo-Otero R et al. (2012) . Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.J Chem Phys 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 et al. (2012) . Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study.J Phys Chem B vol. 116, (3) 1060-1076.
10.1021/jp2037334
Crespo-Otero R, Barbatti M, Yu H et al. (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)6 photochemistry: semi-classical study of UV absorption spectral intensities and dynamics of photodissociation.J Chem Phys vol. 134, (16)
10.1063/1.3582914
Suardíaz R, Crespo-Otero R, Pérez C et al. (2011) . Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues.J Chem Phys vol. 134, (6)
10.1063/1.3553204
Odio OF, Martínez A, Martínez R et al. (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 et al. (2010) . Photochemistry and reactivity of the phenyl radical-water system: a matrix isolation and computational study.Chemistry vol. 16, (29) 8679-8689.
10.1002/chem.200903362
Pérez-Badell Y, Crespo-Otero R, Méndez-Vega E et al. (2010) . Molecular orbital model of the influence of interaction between O2 and aluminosilicate sites on the triplet-singlet energy gap and reactivity.J Mol Graph Model vol. 28, (8) 746-754.
10.1016/j.jmgm.2010.01.012
Contreras RH, Suardíaz R, Pérez C et al. (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 et al. (2009) . Theoretical study of imidazole...NO complexes.J Phys Chem A vol. 113, (52) 14595-14605.
10.1021/jp9042733
Mardyukov A, Sanchez-Garcia E, Crespo-Otero R et al. (2009) . Interaction and reaction of the phenyl radical with water: a source of OH radicals.Angew Chem Int Ed Engl vol. 48, (26) 4804-4807.
10.1002/anie.200806268
Crespo-Otero R, Sánchez-García E, Suardíaz R et al. (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 et al. (2008) . Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship.J Chem Theory Comput vol. 4, (9) 1494-1500.
10.1021/ct800145h
Pérez C, Suardíaz R, Ortiz PJ et al. (2008) . On the unusual 2J(C2-H(f)) coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes.Magn Reson Chem vol. 46, (9) 846-850.
10.1002/mrc.2268
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y et al. (2008) . Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues.Bioorg Med Chem vol. 16, (12) 6448-6459.
10.1016/j.bmc.2008.04.001
Crespo-Otero R, Suardiaz R, Pina-Luis G et al. (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 et al. (2008) . Influence of Density Functionals and Basis Sets on One-Bond Carbon-Carbon NMR Spin-Spin Coupling Constants.J Chem Theory Comput vol. 4, (3) 448-456.
10.1021/ct7003287
Alvarez-Ginarte YM, Marrero-Ponce Y, Ruiz-García JA et al. (2008) . Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids.J Comput Chem vol. 29, (3) 317-333.
10.1002/jcc.20745
Sánchez-García E, Mardyukov A, Tekin A et al. (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 et al. (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.J Chem Phys vol. 127, (14)
10.1063/1.2761869
Crespo-Otero R, Suardiaz R, Montero LA et al. (2007) . Potential energy surfaces and Jahn-Teller effect on CH4...NO complexes.J Chem Phys vol. 127, (10)
10.1063/1.2752805
Crespo-Otero R, Pérez-Badell Y, Padrón-García JA et al. (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 et al. (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 W-D et al. (2005) . Basis set superposition error in MP2 and density-functional theory: a case of methane-nitric oxide association.J Chem Phys vol. 123, (13)
10.1063/1.2042451
Yoanna María Alvarez¿Ginarte, Rachel Crespo, Luis Alberto Montero¿Cabrera et al. (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 et al. (2004) . Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin.Proteins vol. 57, (2) 392-399.
10.1002/prot.20204
Crespo-Otero R, Montero LA, Rosquete G et al. (2004) . Theoretical model of internal rotation in monosubstituted derivatives of furfural.J Comput Chem vol. 25, (3) 429-438.
10.1002/jcc.10393
Antol I, Glasovac Z, Margetic D et al.. Insights on the Auxochromic Properties of Guanidinium Group.Journal of Physical Chemistry A
10.1021/acs.jpca.6b05180
http://qmro.qmul.ac.uk/xmlui/handle/123456789/15445
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