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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
Antol I, Glasovac Z, Margeti¿ D et al.(2016). Insights on the Auxochromic Properties of the Guanidinium Group. J Phys Chem 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 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.
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