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List of works by Rachel Crespo Otero

An alternative modular 'click-SNAr-click' approach to develop subcellular localised fluorescent probes to image mobile Zn2+

scientific article published in December 2019

Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association

scientific article published on 01 October 2005

Biotin-tagged fluorescent sensor to visualize ‘mobile’ Zn2+ in cancer cells

scientific article published on 01 August 2018

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.

scientific article published in October 2007

Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues.

scientific article published on 7 April 2008

Communication: Accurate determination of side-chain torsion angle χ1 in proteins: phenylalanine residues.

scientific article published in February 2011

Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH.

scientific article published on 10 October 2013

Conformational and NMR study of some furan derivatives by DFT methods.

scientific article published on 22 August 2013

Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation

article

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

scientific article published in December 2012

Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2

scientific article published on 16 October 2019

Excited state proton transfer in 2'-hydroxychalcone derivatives.

scientific article

Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal

article

Guanidine and guanidinium cation in the excited state--theoretical investigation.

scientific article

How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer.

scientific article

Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

scientific article published on 01 March 2008

Insights on the Auxochromic Properties of the Guanidinium Group

scientific article published on September 2016

Interaction and reaction of the phenyl radical with water: a source of OH radicals.

scientific article

Interactions of Aromatic Radicals with Water

scientific article published on 18 January 2013

Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Covalent Ene Adducts from a 1,4-Dihydropyridine Reaction.

scientific article published on 17 August 2017

Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship.

scientific article published in September 2008

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

scientific article published on 15 November 2016

Molecular orbital model of the influence of interaction between O2 and aluminosilicate sites on the triplet–singlet energy gap and reactivity

article

New Insights into the State Trapping of UV-Excited Thymine.

scientific article published on 23 November 2016

ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

scientific article published on 21 March 2019

On the unusual2JC2Hfcoupling dependence onsyn/antiCHO conformation in 5-X-furan-2-carboxaldehydes

scientific article published on 01 September 2008

Photo-stability of peptide-bond aggregates: N-methylformamide dimers.

scientific article

Photochemistry and reactivity of the phenyl radical-water system: a matrix isolation and computational study.

scientific article published on August 2010

Photochemistry ofN-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics

article

Potential energy surfaces and Jahn-Teller effect on CH4⋯NO complexes

article

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

article

Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations.

scientific article published on 8 February 2016

Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles.

scientific article published on 2 September 2016

Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer.

scientific article

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

article

Surface Hopping Dynamics with DFT Excited States.

scientific article published on 24 February 2015

Switching the Spin State of Pentafluorophenylnitrene: Isolation of a Singlet Arylnitrene Complex

scientific article published on 30 November 2018

Theoretical study of imidazole...NO complexes.

scientific article published in December 2009

Ultrafast Dynamics of UV-Excited Imidazole

article

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

scientific article published on 17 June 2019

Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study.

scientific article published on 13 January 2012

Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4.

scientific article published on 7 June 2015

fromage: A library for the study of molecular crystal excited states at the aggregate scale

scientific article published on 07 January 2020

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