Dr Rachel Crespo-OteroSenior Lecturer in Computational Chemistry and Director of Chemical Research MScEmail: r.crespo-otero@qmul.ac.ukTelephone: +44 (0)20 7882 8404Room Number: Room 1.02, Joseph Priestley buildingTeachingResearchPublicationsSupervisionUndergraduate Teaching Essential Skills for Chemists (CHE100) Introductory Programming for Chemists (CHE209) Chemistry Research Project and Chemistry Investigative Project (CHE600 and CHE601) Chemical Research Project (CHE700) Postgraduate Teaching Chemical Research Project (CHE700P) ResearchResearch 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/ Research Department Chemistry Publications Browse a list of publications by Dr Crespo-Otero See Dr Crespo-Otero's citations on Google Scholar Sidat A, Hernández FJ, Stojanović L et al. (2022). Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole. nameOfConference DOI: 10.1039/d2cp04802g QMRO: qmroHref Belmonte-Vázquez JL, Hernández-Morales EA, Hernández F et al. (2022). Asymmetric Dual-State Emitters Featuring Thiazole Acceptors. nameOfConference DOI: 10.1002/ejoc.202200372 QMRO: qmroHref Zhao Q, Yamamoto M, Yamazaki K et al. (2022). The carbon chain growth during the onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 ends.. nameOfConference DOI: 10.1039/d2cp01554d QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/81933 Belmonte‐Vázquez JL, Hernández‐Morales EA, Hernández F et al. (2022). Cover Feature: Asymmetric Dual‐State Emitters Featuring Thiazole Acceptors (Eur. J. Org. Chem. 35/2022). nameOfConference DOI: 10.1002/ejoc.202201010 QMRO: qmroHref Richard F, Aubert S, Katsina T et al. (2022). Enantioselective synthesis of γ-butenolides through Pd-catalysed C5-selective allylation of siloxyfurans. nameOfConference DOI: 10.1038/s44160-022-00109-1 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/80083 Crespo‐Otero R, Blancafort L (2022). A Global Potential Energy Surface Approach to the Photophysics of AIEgens. nameOfConference DOI: 10.1002/9781119643098.ch14 QMRO: qmroHref Crespo-Otero R, Blancafort L (2022). A global potential energy surface approach to the photophysics of AIEgens: The role of conical intersections. nameOfConference DOI: doi QMRO: qmroHref Yamamoto M, Zhao Q, Goto S et al. (2022). Porous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation. nameOfConference DOI: 10.1039/d1sc06578e QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/77430 Stojanovic L, Crespo-Otero R (2022). Emission quenching in tetraphenylfuran crystal: Why this propeller-shaped molecule does not emit in the condensed phase. nameOfConference DOI: 10.3390/molecules27020522 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/77024 Aziz A, Sidat A, Talati P et al. (2022). Understanding the solid state luminescence and piezochromic properties in polymorphs of an anthracene derivative. nameOfConference DOI: 10.1039/d1cp05192j QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/77023 Hernández FJ, Crespo-Otero R (2021). Excited state mechanisms in crystalline carbazole: The role of aggregation and isomeric defects. nameOfConference DOI: 10.1039/d1tc02019f QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/73678 Cirulli M, Salvadori E, Zhang ZH et al. (2021). Rotaxane CoII Complexes as Field-Induced Single-Ion Magnets. nameOfConference DOI: 10.1002/anie.202103596 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/73679 Posligua V, Pandya D, Aziz A et al. (2021). Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks. nameOfConference DOI: 10.1088/2515-7655/abeab4 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/73602 Cirulli M, Salvadori E, Zhang Z et al. (2021). Rotaxane CoII Complexes as Field‐Induced Single‐Ion Magnets. nameOfConference DOI: 10.1002/ange.202103596 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/73601 Sunahiro S, Nomura K, Goto S et al. (2021). Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide. nameOfConference DOI: 10.1039/d1ta02326h QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/72828 Fang L, Crespo-Otero R, Jones CR et al. (2021). Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy. nameOfConference DOI: 10.1016/j.snb.2021.129850 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/73603 Rivera M, Stojanović L, Crespo-Otero R (2021). Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals. nameOfConference DOI: 10.1021/acs.jpca.0c11072 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/73600 Hernández FJ, Fei Z, Osborne C et al. (2021). Triplet Generation Dynamics in Si- and Ge-Bridged Conjugated Copolymers. nameOfConference DOI: 10.1021/acs.jpcc.1c09253 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/76767 Posligua V, Pandya D, Aziz A et al. (2020). Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks. nameOfConference DOI: 10.48550/arxiv.2011.06956 QMRO: qmroHref Zhou J, Stojanovic L, Berezin AA et al. (2020). Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores. nameOfConference DOI: 10.1039/d0sc04646a QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/68603 Stojanović L, Crespo-Otero R (2020). Aggregation-Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States. nameOfConference DOI: 10.1021/acs.jpcc.0c04856 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/66276 Dommett M, Rivera M, Smith MTH et al. (2020). Molecular and crystalline requirements for solid state fluorescence exploiting excited state intramolecular proton transfer. nameOfConference DOI: 10.1039/c9tc05717j QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/62659 Rivera M, Dommett M, Sidat A et al. (2020). fromage: A library for the study of molecular crystal excited states at the aggregate scale.. nameOfConference DOI: 10.1002/jcc.26144 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/62480 Fang L, Trigiante G, Crespo-Otero R et al. (2019). An alternative modular 'click-SNAr-click' approach to develop subcellular localised fluorescent probes to image mobile Zn2+ .. nameOfConference DOI: 10.1039/c9ob01855g QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/60986 Fang L, Trigiante G, Crespo-Otero R et al. (2019). Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2+. nameOfConference DOI: 10.1039/c9sc04300d QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/60990 Polyak I, Hutton L, Crespo-Otero R et al. (2019). Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping.. nameOfConference DOI: 10.1021/acs.jctc.9b00396 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/58578 Stojanović L, Crespo‐Otero R (2019). Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter. nameOfConference DOI: 10.1002/cptc.201900075 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/58579 Rivera M, Dommett M, Crespo-Otero R (2019). ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals.. nameOfConference DOI: 10.1021/acs.jctc.8b01180 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/56913 Crespo-Otero R, Li Q, Blancafort L (2019). Exploring Potential Energy Surfaces for Aggregation-Induced Emission-From Solution to Crystal.. nameOfConference DOI: 10.1002/asia.201801649 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/54855 del Olmo L, DOMMETT M, Haga Oevreeide I et al. (2018). Water oxidation catalysed by quantum-sized BiVO4. nameOfConference DOI: 10.1039/C8TA08015A QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/53490 Mieres-Perez J, Costa P, Mendez-Vega E et al. (2018). Switching the Spin State of Pentafluorophenylnitrene: Isolation of a Singlet Arylnitrene Complex. nameOfConference DOI: 10.1021/jacs.8b10792 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/52683 JONES CR, TRINCHERA P, SUN W et al. (2018). Aryne-Mediated Arylation of Hantzsch Esters: Access to Highly Substituted Aryl-dihydropyridines, Aryl-tetrahydropyridines and Spiro[benzocyclobutene-1,1′-(3′,4′-dihydropyridines)]. nameOfConference DOI: 10.1055/s-0037-1611065 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/49943 Fang L, Trigiante G, Kousseff CJ et al. (2018). Biotin-tagged fluorescent sensor to visualize 'mobile' Zn2+ in cancer cells.. nameOfConference DOI: 10.1039/c8cc05425h QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/43649 CRESPO OTERO R, Barbatti M (2018). Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. nameOfConference DOI: 10.1021/acs.chemrev.7b00577 QMRO: https://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. nameOfConference DOI: 10.1021/acs.jpclett.7b02893 QMRO: https://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. nameOfConference DOI: 10.1021/acsenergylett.7b00995 QMRO: https://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. nameOfConference DOI: 10.1021/acs.orglett.7b02272 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/25450 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. nameOfConference DOI: 10.1002/ange.201609439 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/66138 Dommett M, CRESPO OTERO R (2017). Excited state proton transfer in 2′-hydroxychalcone derivatives. nameOfConference DOI: 10.1039/c6cp07541j QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/18468 Grau‐Crespo R, Aziz A, Collins AW et al. (2016). Frontispiz: Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks. nameOfConference DOI: 10.1002/ange.201685261 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/66140 Stojanović L, Bai S, Nagesh J et al. (2016). New Insights into the State Trapping of UV-Excited Thymine. nameOfConference DOI: 10.3390/molecules21111603 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/18131 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. nameOfConference DOI: 10.1002/anie.201685261 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/18947 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. nameOfConference DOI: 10.1002/anie.201609439 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/18003 Antol I, Glasovac Z, Margetić D et al. (2016). Insights on the Auxochromic Properties of the Guanidinium Group. nameOfConference DOI: 10.1021/acs.jpca.6b05180 QMRO: https://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. nameOfConference DOI: 10.1021/acs.jctc.6b00704 QMRO: https://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. nameOfConference DOI: 10.1039/c6tc02785g QMRO: https://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.. nameOfConference DOI: 10.1021/jacs.5b12086 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/12012 Geethalakshmi KR, Ng TY, Crespo-Otero R (publicationYear). Tunable optical properties of OH-functionalised graphene quantum dots. nameOfConference DOI: 10.1039/c6tc02785g QMRO: qmroHref Butler K, Crespo-Otero R, Buckeridge J et al. (2015). Band energy control of molybdenum oxide by surface hydration. nameOfConference DOI: 10.1063/1.4937460 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/10807 Barbatti M, Crespo-Otero R (2015). Surface hopping dynamics with DFT excited states. nameOfConference DOI: 10.1007/128_2015_610 QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/11878 Crespo-Otero R, Kungwan N, Barbatti M (2015). Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. nameOfConference DOI: 10.1039/C5SC01902H QMRO: https://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. nameOfConference DOI: 10.1007/s00214-015-1691-x QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/11299 Crespo-Otero R, Walsh A (2015). Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4. nameOfConference DOI: 10.1021/acs.jpclett.5b00966 QMRO: https://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. nameOfConference DOI: 10.1039/C4FD00168K QMRO: https://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(Et4dien)(η2-O,ON)(η1-NO2)]. nameOfConference DOI: 10.1039/c4ce01411a QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/6620 Antol I, Glasovac Z, Crespo-Otero R et al. (2014). Guanidine and guanidinium cation in the excited state - Theoretical investigation. nameOfConference DOI: 10.1063/1.4892569 QMRO: qmroHref Crespo-Otero R, Mardykov A, Sanchez-Garcia E et al. (2014). Photo-stability of peptide-bond aggregates: N-methylformamide dimers. nameOfConference DOI: 10.1039/c4cp02518k QMRO: https://qmro.qmul.ac.uk/xmlui/handle/123456789/11761 Sen K, Crespo-Otero R, Thiel W et al. (2014). Electronic structure of fullerene-squaraine complexes for photovoltaic devices. nameOfConference DOI: 10.1016/j.comptc.2014.02.024 QMRO: qmroHref Plasser F, Crespo-Otero R, Pederzoli M et al. (2014). Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study. nameOfConference DOI: 10.1021/ct4011079 QMRO: qmroHref San Fabián J, García De La Vega JM, Suardíaz R et al. (2013). Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH. nameOfConference DOI: 10.1002/mrc.4014 QMRO: qmroHref Santos-Carballal D, Suardíaz R, Crespo-Otero R et al. (2013). Conformational and NMR study of some furan derivatives by DFT methods. nameOfConference DOI: 10.1007/s00894-013-1964-z QMRO: qmroHref Crespo-Otero R, Bravo-Rodriguez K, Roy S et al. (2013). Interactions of aromatic radicals with water. nameOfConference DOI: 10.1002/cphc.201200840 QMRO: qmroHref Crespo-Otero R, Mardyukov A, Sanchez-Garcia E et al. (2013). Photochemistry of N-methylformamide: Matrix isolation and nonadiabatic dynamics. nameOfConference DOI: 10.1002/cphc.201200573 QMRO: qmroHref García De La Vega JM, San Fabián J, Crespo-Otero R et al. (2013). Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ1. nameOfConference DOI: 10.1002/qua.24030 QMRO: qmroHref Sen K, Crespo-Otero R, Weingart O et al. (2013). Interfacial states in donor-acceptor organic heterojunctions: Computational insights into thiophene-oligomer/fullerene junctions. nameOfConference DOI: 10.1021/ct300844y QMRO: qmroHref Barbatti M, Lan Z, Crespo-Otero R et al. (2012). Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. nameOfConference DOI: 10.1063/1.4731649 QMRO: qmroHref Crespo-Otero R, Barbatti M (2012). Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran. nameOfConference DOI: 10.1007/978-3-642-41163-2_9 QMRO: qmroHref Crespo-Otero R, Barbatti M (2012). Spectrum simulation and decomposition with nuclear ensemble: Formal derivation and application to benzene, furan and 2-phenylfuran. nameOfConference DOI: 10.1007/s00214-012-1237-4 QMRO: qmroHref 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. nameOfConference DOI: 10.1021/jp2037334 QMRO: qmroHref Crespo-Otero R, Barbatti M, Yu H et al. (2011). Ultrafast dynamics of UV-excited imidazole. nameOfConference DOI: 10.1002/cphc.201100453 QMRO: qmroHref Crespo-Otero R, Barbatti M (2011). Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation. nameOfConference DOI: 10.1063/1.3582914 QMRO: qmroHref Suardíaz R, Crespo-Otero R, Pérez C et al. (2011). Communication: Accurate determination of side-chain torsion angle 1 in proteins: Phenylalanine residues. nameOfConference DOI: 10.1063/1.3553204 QMRO: qmroHref Odio OF, Martínez A, Martínez R et al. (2011). Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach. nameOfConference DOI: 10.1016/j.molstruc.2010.10.006 QMRO: qmroHref 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. nameOfConference DOI: 10.1002/chem.200903362 QMRO: qmroHref Mardyukov A, Crespo‐Otero R, Sanchez‐Garcia E et al. (2010). Inside Cover: Photochemistry and Reactivity of the Phenyl Radical–Water System: A Matrix Isolation and Computational Study (Chem. Eur. J. 29/2010). nameOfConference DOI: 10.1002/chem.201090141 QMRO: qmroHref 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. nameOfConference DOI: 10.1016/j.jmgm.2010.01.012 QMRO: qmroHref Contreras RH, Suardíaz R, Pérez C et al. (2010). NMR spin-spin coupling constants and hyperconjugative interactions. nameOfConference DOI: 10.1002/qua.22136 QMRO: qmroHref Crespo-Otero R, Bravo-Rodríguez K, Suardíaz R et al. (2009). Theoretical study of imidazole⋯no complexes. nameOfConference DOI: 10.1021/jp9042733 QMRO: qmroHref 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. nameOfConference DOI: 10.1002/anie.200806268 QMRO: qmroHref 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. nameOfConference DOI: 10.1002/ange.200806268 QMRO: qmroHref Crespo-Otero R, Sánchez-García E, Suardíaz R et al. (2008). Interactions between simple radicals and water. nameOfConference DOI: 10.1016/j.chemphys.2008.08.012 QMRO: qmroHref Contreras RH, Suardíaz R, Pérez C et al. (2008). Karplus equation for3JHH spin-spin couplings with unusual3J(180°) < 3J(0°) relationship. nameOfConference DOI: 10.1021/ct800145h QMRO: qmroHref Pérez C, Suardíaz R, Ortiz PJ et al. (2008). On the unusual 2JC2-Hf coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes. nameOfConference DOI: 10.1002/mrc.2268 QMRO: qmroHref 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. nameOfConference DOI: 10.1016/j.bmc.2008.04.001 QMRO: qmroHref Crespo-Otero R, Suardiaz R, Pina-Luis G et al. (2008). Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor. nameOfConference DOI: 10.1016/j.theochem.2007.12.028 QMRO: qmroHref 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. nameOfConference DOI: 10.1021/ct7003287 QMRO: qmroHref 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. nameOfConference DOI: 10.1002/jcc.20745 QMRO: qmroHref Sánchez-García E, Mardyukov A, Tekin A et al. (2008). Ab initio and matrix isolation study of the acetylene-furan dimer. nameOfConference DOI: 10.1016/j.chemphys.2007.09.053 QMRO: qmroHref 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. nameOfConference DOI: 10.1063/1.2761869 QMRO: qmroHref Crespo-Otero R, Suardiaz R, Montero LA et al. (2007). Potential energy surfaces and Jahn-Teller effect on C H4 ...NO complexes. nameOfConference DOI: 10.1063/1.2752805 QMRO: qmroHref 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. nameOfConference DOI: 10.1007/s00214-007-0346-y QMRO: qmroHref Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y et al. (2006). Quantitative structure - Activity relationship of the 4,5α- dihydrotestosterone steroid family. nameOfConference DOI: 10.1002/qsar.200510162 QMRO: qmroHref Crespo-Otero R, Montero LA, Stohrer WD et al. (2005). Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association. nameOfConference DOI: 10.1063/1.2042451 QMRO: qmroHref 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. nameOfConference DOI: 10.1002/qsar.200430889 QMRO: qmroHref 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. nameOfConference DOI: 10.1002/prot.20204 QMRO: qmroHref Crespo-Otero R, Montero LA, Rosquete G et al. (2004). Theoretical Model of Internal Rotation in Monosubstituted Derivatives of Furfural. nameOfConference DOI: 10.1002/jcc.10393 QMRO: qmroHref SupervisionCurrent PhD opportunities Developing molecular systems for laser technologies [PDF 258KB] Materials design of photocatalysts for CO2 conversion to added-value chemicals [PDF 151KB] PhD supervision Anant Khanna Amir Sidat Qi Zhao