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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
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 et al. (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 (2017) . Excited state proton transfer in 2′-hydroxychalcone derivatives.Physical Chemistry Chemical Physics
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.
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)
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
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 et al. (2016) . Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations.J Am Chem Soc vol. 138, (9) 2905-2908.
Barbatti M, Crespo-Otero R (2016) . Surface Hopping Dynamics with DFT Excited States.Top Curr Chem vol. 368, 415-444.
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.
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 et al. (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 et al. (2015) . Electronic Excitations in Molecular Solids: Bridging Theory and Experiment.Faraday Discussions
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.
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.
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)
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.
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.
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.
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.
Crespo-Otero R, Bravo-Rodriguez K, Roy S et al. (2013) . Interactions of aromatic radicals with water.Chemphyschem vol. 14, (4) 805-811.
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.
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.
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.
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)
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 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.
Crespo-Otero R, Barbatti M, Yu H et al. (2011) . Ultrafast dynamics of UV-excited imidazole.Chemphyschem vol. 12, (17) 3365-3375.
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)
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)
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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)
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)
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.
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.
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)
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.
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.
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.
Antol I, Glasovac Z, Margetic D et al.. Insights on the Auxochromic Properties of Guanidinium Group.Journal of Physical Chemistry A
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