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Materials Research Institute

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Dr Rachel Crespo-Otero

Lecturer in Theoretical/Computational Organic Chemistry

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

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:


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


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  10.1039/c6cp07541j


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

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)

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  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. J Phys Chem 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

Barbatti M and Crespo-Otero R (2016). Surface Hopping Dynamics with DFT Excited States. Top Curr Chem  vol. 368, 415-444. 10.1007/128_2014_605


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

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)(?2-O,ON)(?1-NO2)]. Crystengcomm  vol. 17, (2) 383-394. 10.1039/c4ce01411a


Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W and Barbatti M (2014). Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Phys Chem Chem Phys  vol. 16, (35) 18877-18887. 10.1039/c4cp02518k

Antol I, Glasovac Z, Crespo-Otero R and Barbatti M (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 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. J Chem Theory Comput  vol. 10, (4) 1395-1405. 10.1021/ct4011079


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. Magn Reson Chem  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. J Mol Model  vol. 19, (10) 4591-4601. 10.1007/s00894-013-1964-z

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

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

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 ?1. 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. J Chem Theory Comput  vol. 9, (1) 533-542. 10.1021/ct300844y


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. J Chem Phys  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. 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. J Phys Chem B  vol. 116, (3) 1060-1076. 10.1021/jp2037334


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. J Chem Phys  vol. 134, (16) 10.1063/1.3582914

Suardíaz R, Crespo-Otero R, Pérez C, San Fabián J and García de la Vega JM (2011). Communication: Accurate determination of side-chain torsion angle ?1 in proteins: phenylalanine residues. J Chem Phys  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


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  vol. 16, (29) 8679-8689. 10.1002/chem.200903362

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. J Mol Graph Model  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


Crespo-Otero R, Bravo-Rodríguez K, Suardíaz R, Montero LA and García de la Vega JM (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 and Sander W (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, 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 García de la Vega JM (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, Crespo-Otero R, Bonetto GM, Gavín JA, García de la Vega JM, San Fabián J and Contreras RH (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, 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. Bioorg Med Chem  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, García de la Vega JM and Fabián JS (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, Montero-Cabrera LA, García de la Vega JM, Noheda Marin P, 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. J Comput Chem  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


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. J Chem Phys  vol. 127, (14) 10.1063/1.2761869

Crespo-Otero R, Suardiaz R, Montero LA and de la Vega JMG (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 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


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 4,5?- dihydrotestosterone steroid family. Qsar and Combinatorial Science  vol. 25, (10) 881-894. 10.1002/qsar.200510162


Crespo-Otero R, Montero LA, Stohrer W-D and García de la Vega JM (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 , 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 17?-hydroxy-5?-androstane Steroid Family. Wiley-Vch Verlag Berlin  Molecular Informatics  vol. 24, (2) 218-226. 10.1002/qsar.200430889


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  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. J Comput Chem  vol. 25, (3) 429-438. 10.1002/jcc.10393



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