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Dr Rachel Crespo-Otero

Rachel Crespo-Otero

Senior Lecturer in Computational Chemistry and Director of Chemical Research MSc
Leadership Team Member

School of Biological and Chemical Sciences
Room 1.02, Joseph Priestley building
+44 (0)20 7882 8404

www.sbcs.qmul.ac.uk/staff/rachelcrespootero.html

Research

computational chemistry, computational modelling of reaction mechanisms, energy barriers, Non-adiabatic dynamics

Research Interests

We are interested in the application and development of computational chemistry methods to solve challenging problems from biology and materials science. Some of these phenomena cannot be studied using traditional methods because they involve the interaction between different electronic states. The development of methods to understand this kind of processes is one of the purposes of our group.

Main research topics

Chemical reactions in the ground and excited states - Computational chemistry has emerged as a very useful tool to understand complex phenomena. The computational modelling of reaction mechanisms provides valuable information of the energy barriers, solvent effects and substituent effects. We are particularly interested in the reactivity of radicals in the ground and excited states.
Non-adiabatic dynamics and photo-phenomena in gas and condensed phase - Most photochemical applications involve solid-state or large extended molecules, however at this moment non-adiabatic dynamics simulations are limited to relatively small systems, thus to deal with challenging applications more efficient and suited methods must be developed. The excited states can be obtained with DFT, TDDFT, TDDFT tight-binding and Tamm-Dancoff (TDA) methods. Of particular interest is the implementation of the QM/MM and QM/QM models.

Interpretation of time-resolved experiments - In pump-probe techniques, the system is excited to a specific electronic excited state (resonant experiments) and a time-dependent response function is monitored, thus providing valuable information on photochemical processes. Most simulations are based on static calculations of excited states using the Franck-Condon geometry; consequently the structural relaxation and the changes on the response functions during the processes are not taken into account. We aim to contribute to fill the gap between time-resolved experiments and theory providing general tools to generate a more effective simulation-experiment feedback.

Molecular sensors and their light response - From pure basic research investigations to industrial applications, the use of light as sensing response is widespread. A number of “molecular sensors” are known that can be used to detect target molecules. The complexity of these molecular sensors varies from small discrete molecules to large biological systems but there are common principles in their functioning. The change of the light response of these molecules induced by binding with analytes or solvent molecules is frequently used as a detection method, some examples are the sensors employed in bioimaging techniques, the use of carbon nanotubes to detect small molecules and the host-guest interactions used in molecular recognition.

Find out more on Rachel's research website

Research package - Newton-X 

A package for Newtonian dynamics close to the crossing seam is available at: http://www.newtonx.org/

Publications of specific relevance to Materials Research

Publications

2021

  • Cirulli M, Salvadori E, Zhang ZH, Dommett M, Tuna F, Bamberger H, Lewis JEM, Kaur A, Tizzard GJ, van Slageren J, Crespo-Otero R, Goldup SM and Roessler MM (2021). Rotaxane CoII Complexes as Field-Induced Single-Ion Magnets. Angewandte Chemie - International Edition  vol. 60, (29) 16051-16058. 10.1002/anie.202103596
  • Posligua V, Pandya D, Aziz A, Rivera M, Otero RC, Hamad S and Crespo RG (2021). Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks. Jphys Energy  vol. 3, (3) 10.1088/2515-7655/abeab4
  • Cirulli M, Salvadori E, Zhang Z, Dommett M, Tuna F, Bamberger H, Lewis JEM, Kaur A, Tizzard GJ, Slageren J, Crespo¿Otero R, Goldup SM and Roessler MM (2021). Rotaxane CoII Complexes as Field‐Induced Single‐Ion Magnets. Angewandte Chemie  vol. 133, (29) 16187-16194. 10.1002/ange.202103596
  • Sunahiro S, Nomura K, Goto S, Kanamaru K, Tang R, Yamamoto M, Yoshii T, N. Kondo J, Zhao Q, Ghulam Nabi A, Crespo-Otero R, Di Tommaso D, Kyotani T and Nishihara H (2021). Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide. Royal Society of Chemistry  Journal of Materials Chemistry A  10.1039/d1ta02326h
  • Fang L, Crespo-Otero R, Jones CR and Watkinson M (2021). Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy. Elsevier  Sensors and Actuators B: Chemical: International Journal Devoted to Research and Development of Physical and Chemical Transducer  vol. 338, 10.1016/j.snb.2021.129850
  • Rivera M, Stojanovi¿ L and Crespo-Otero R (2021). Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals. American Chemical Society  The Journal of Physical Chemistry a: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, An  vol. 125, (4) 1012-1024. 10.1021/acs.jpca.0c11072
  • Hernández FJ and Crespo-Otero R (2021). Excited state mechanisms in crystalline carbazole: the role of aggregation and isomeric defects. Journal of Materials Chemistry C  10.1039/d1tc02019f

2020

  • Zhou J, Stojanovic L, Berezin AA, Battisti T, Gill A, Kariuki B, Bonifazi D, Crespo-Otero R, Wasielewski MR and Wu Y-L (2020). Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores. Chemical Science  10.1039/d0sc04646a
  • Stojanovi¿ L and Crespo-Otero R (2020). Aggregation-Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States. Journal of Physical Chemistry C  vol. 124, (32) 17752-17761. 10.1021/acs.jpcc.0c04856
  • Dommett M, Rivera M, Smith MTH and Crespo-Otero R (2020). Molecular and crystalline requirements for solid state fluorescence exploiting excited state intramolecular proton transfer. Royal Society of Chemistry (Rsc)  Journal of Materials Chemistry C  10.1039/c9tc05717j
  • Rivera M, Dommett M, Sidat A, Rahim W and Crespo-Otero R (2020). fromage: A library for the study of molecular crystal excited states at the aggregate scale. Wiley  Journal of Computational Chemistry  10.1002/jcc.26144

2019

  • Fang L, Trigiante G, Crespo-Otero R, Philpott MP, Jones CR and Watkinson M (2019). An alternative modular 'click-SNAr-click' approach to develop subcellular localised fluorescent probes to image mobile Zn2+ . Royal Society of Chemistry  Organic and Biomolecular Chemistry  10.1039/c9ob01855g
  • Fang L, Trigiante G, Crespo-Otero R, Hawes CS, Philpott M, Jones CR and Watkinson M (2019). Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2+. Royal Society of Chemistry (Rsc)  Chemical Science  10.1039/c9sc04300d
  • Polyak I, Hutton L, Crespo-Otero R, Barbatti M and 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
  • Stojanovi¿ L and Crespo¿Otero R (2019). Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter. Wiley  Chemphotochem  10.1002/cptc.201900075
  • Rivera M, Dommett M and 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
  • Crespo-Otero R, Li Q and 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

2018

  • JONES CR, TRINCHERA P, SUN W, kurdi N, Crespo-Otero R, Palomas D, Javid F and 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)]. Thieme Publishing  Synthesis  vol. 50, (23) 10.1055/s-0037-1611065
  • del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D and CRESPO OTERO R (2018). Water oxidation catalysed by quantum-sized BiVO4. Royal Society of Chemistry  Journal of Materials Chemistry A  (48) 10.1039/C8TA08015A
  • Mieres-Perez J, Costa P, Mendez-Vega E, CRESPO OTERO R and Sander W (2018). Switching the Spin State of Pentafluorophenylnitrene: Isolation of a Singlet Arylnitrene Complex. American Chemical Society  Journal of The American Chemical Society  10.1021/jacs.8b10792
  • Fang L, Trigiante G, Kousseff CJ, Crespo-Otero R, Philpott MP and Watkinson M (2018). Biotin-tagged fluorescent sensor to visualize 'mobile' Zn2+ in cancer cells. Chem Commun (Camb)  10.1039/c8cc05425h
  • CRESPO OTERO R and Barbatti M (2018). Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. American Chemical Society  Chemical Reviews  10.1021/acs.chemrev.7b00577

2017

  • DOMMETT M, RIVERA M and CRESPO OTERO R (2017). How Inter- and Intramolecular Processes Dictate Aggregation Induced Emission in Crystals Undergoing Excited State Proton Transfer. American Chemical Society  Journal of Physical Chemistry Letters  10.1021/acs.jpclett.7b02893
  • Whalley LD, CRESPO OTERO R and Walsh A (2017). H-Center and V-Center Defects in Hybrid Halide Perovskites. American Chemical Society  Acs Energy Letters  vol. 2, 2713-2714. 10.1021/acsenergylett.7b00995
  • JONES CR, Trinchera P, Sun W, Smith JE, Palomas D and Crespo-Otero R (2017). Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Co-valent Ene Adducts from a 1,4-Dihydropyridine Reaction., Editors: Molander G. American Chemical Society  Organic Letters  10.1021/acs.orglett.7b02272
  • Dommett M and CRESPO OTERO R (2017). Excited state proton transfer in 2′-hydroxychalcone derivatives. Royal Society of Chemistry  Physical Chemistry Chemical Physics  vol. 19, 2409-2406. 10.1039/c6cp07541j

2016

  • Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S and Hamad S (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
  • Grau¿Crespo R, Aziz A, Collins AW, Crespo¿Otero R, Hernández NC, Rodriguez¿Albelo LM, Ruiz¿Salvador AR, Calero S and Hamad S (2016). Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks. Angewandte Chemie  vol. 128, (52) 16246-16250. 10.1002/ange.201609439
  • Grau¿Crespo R, Aziz A, Collins AW, Crespo¿Otero R, Hernández NC, Rodriguez¿Albelo LM, Ruiz¿Salvador AR, Calero S and Hamad S (2016). Frontispiz: Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks. Angewandte Chemie  vol. 128, (52) 10.1002/ange.201685261
  • Stojanovi¿ L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H and Barbatti M (2016). New Insights into the State Trapping of UV-Excited Thymine. Molecules (Basel, Switzerland)  vol. 21, (11) 10.3390/molecules21111603
  • Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S and Hamad S (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
  • Antol I, Glasovac Z, Margeti¿ D, Crespo-Otero R and 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
  • Arbelo-González W, CRESPO OTERO R and Barbatti M (2016). Steady and time-resolved photoelectron spectra based on nuclear ensembles. American Chemical Society  Journal of Chemical Theory and Computation  10.1021/acs.jctc.6b00704
  • Geethalakshmi KR, Ng TY and 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
  • Zhu J, McMorrow J, Crespo-Otero R, Ao G, Zheng M, Gillin WP and Palma M (2016). Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations. J Am Chem Soc  vol. 138, (9) 2905-2908. 10.1021/jacs.5b12086

2015

  • Butler K, Crespo-Otero R, Buckeridge J, Scanlon D, Bovill E and Lidzey D (2015). Band energy control of molybdenum oxide by surface hydration. American Institute of Physics (Aip)  Applied Physics Letters  vol. 107, 231605-231605. 10.1063/1.4937460
  • Barbatti M and Crespo-Otero R (2015). Surface hopping dynamics with DFT excited states. 10.1007/128_2015_610
  • Crespo-Otero R, Kungwan N and Barbatti M (2015). Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Royal Society of Chemistry  Chemical Science  10.1039/C5SC01902H
  • Martinez Gonzalez M, Bravo-Rodriguez K, Suardiaz R, Garcia de la Vega JM, Montero LA and Crespo-Otero R (2015). Complexes of nitric oxide with water and imidazole. 10.1007/s00214-015-1691-x
  • Crespo-Otero R and Walsh A (2015). Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4. American Chemical Society  Journal of Physical Chemistry Letters  vol. 6, 2379-2383. 10.1021/acs.jpclett.5b00966
  • Skelton J, da Silva EL, CRESPO OTERO R, Hatcher LE, Raithby P, Parker S and Walsh A (2015). Electronic Excitations in Molecular Solids: Bridging Theory and Experiment. Royal Society of Chemistry  Faraday Discussions  10.1039/C4FD00168K
  • Skelton JM, Crespo-Otero R, Hatcher LE, Parker SC, Raithby PR and Walsh A (2015). Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]. Crystengcomm  vol. 17, (2) 383-394. 10.1039/c4ce01411a

2014

  • Antol I, Glasovac Z, Crespo-Otero R and 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 and Barbatti M (2014). Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics  vol. 16, (35) 18877-18887. 10.1039/c4cp02518k
  • Sen K, Crespo-Otero R, Thiel W and 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 and 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

2013

  • San Fabián J, García De La Vega JM, Suardíaz R, Fernández-Oliva M, Pérez C, Crespo-Otero R and Contreras RH (2013). Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH. Magnetic Resonance in Chemistry  vol. 51, (12) 775-787. 10.1002/mrc.4014
  • Santos-Carballal D, Suardíaz R, Crespo-Otero R, González L and 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 and 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 and 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 and Pérez C (2013). Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1. International Journal of Quantum Chemistry  vol. 113, (5) 656-660. 10.1002/qua.24030
  • Sen K, Crespo-Otero R, Weingart O, Thiel W and 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

2012

  • Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H and 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 and Barbatti M (2012). Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. Marco Antonio Chaer Nascimento  10.1007/978-3-642-41163-2_9
  • Crespo-Otero R and 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 and 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

2011

  • Crespo-Otero R, Barbatti M, Yu H, Evans NL and Ullrich S (2011). Ultrafast dynamics of UV-excited imidazole. Chemphyschem  vol. 12, (17) 3365-3375. 10.1002/cphc.201100453
  • Crespo-Otero R and Barbatti M (2011). Cr(CO)6 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 and De La Vega JMG (2011). Communication: Accurate determination of side-chain torsion angle 1 in proteins: Phenylalanine residues. Journal of Chemical Physics  vol. 134, (6) 10.1063/1.3553204
  • Odio OF, Martínez A, Martínez R, Crespo-Otero R and 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

2010

  • Mardyukov A, Crespo-Otero R, Sanchez-Garcia E and 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
  • Mardyukov A, Crespo¿Otero R, Sanchez¿Garcia E and Sander W (2010). Inside Cover: Photochemistry and Reactivity of the Phenyl Radical–Water System: A Matrix Isolation and Computational Study (Chem. Eur. J. 29/2010). Chemistry - a European Journal  vol. 16, (29) 8566-8566. 10.1002/chem.201090141
  • Pérez-Badell Y, Crespo-Otero R, Méndez-Vega E and Montero LA (2010). Molecular orbital model of the influence of interaction between O2 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 and 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

2009

  • Crespo-Otero R, Bravo-Rodríguez K, Suardíaz R, Montero LA and 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 and 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
  • Mardyukov A, Sanchez¿Garcia E, Crespo¿Otero R and Sander W (2009). Interaction and Reaction of the Phenyl Radical with Water: A Source of OH Radicals. Angewandte Chemie  vol. 121, (26) 4898-4901. 10.1002/ange.200806268

2008

  • Crespo-Otero R, Sánchez-García E, Suardíaz R, Montero LA and 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 and De La García Vega JM (2008). Karplus equation for3JHH spin-spin couplings with unusual3J(180°) < 3J(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 and Contreras RH (2008). On the unusual 2JC2-Hf 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 and Alvarado YJ (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 and 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 and 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 and García-Domenech R (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 and 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

2007

  • Montero-Cabrera LA, Röhrig U, Padrón-Garcia JA, Crespo-Otero R, Montero-Alejo AL, Garcia De La Vega JM, Chergui M and 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 and 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 and 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

2006

  • Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Montero LA, Ruiz-García JA, Padrón-García A and 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

2005

  • Crespo-Otero R, Montero LA, Stohrer WD and 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 and 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. Wiley-Vch Verlag Berlin  Molecular Informatics  vol. 24, (2) 218-226. 10.1002/qsar.200430889

2004

  • Padrón-García JA, Crespo-Otero R, Hernández-Rodríguez EW, Garriga P, Montero LA and 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 and 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

Grants of specific relevance to Materials Research

Grants

  • Towards the Computational Design of Highly Emissive Organic-Single Crystals
    Crespo-Otero R
    £202,872 Engineering and Physical Sciences Research Council (31-07-2018 - 30-07-2020)
    Abstract
  • Understanding the effect of aggregation in light-emitting crystals
    Crespo Otero R
    £230,791 Leverhulme Trust (25-01-2020 - 25-01-2020)