Menu
 
Research menu
Jump to menu

Publications:  Dr Rachel Crespo Otero

CRESPO OTERO R, Barbatti M(2018). Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. Chemical Reviews
10.1021/acs.chemrev.7b00577
http://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
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
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.
10.1021/acs.jpca.6b05180
http://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
http://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
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
Return to top