JAVIER
SEGARRA MARTI
INVEST CONT RAMON Y CAJAL
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Imperial College London
Londres, Reino UnidoPublicacions en col·laboració amb investigadors/es de Imperial College London (16)
2022
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3-Methylation alters excited state decay in photoionised uracil
Physical Chemistry Chemical Physics, Vol. 24, Núm. 44, pp. 27038-27046
2021
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Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form
ChemPhysChem, Vol. 22, Núm. 21, pp. 2172-2181
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Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form
Chemphyschem : a European journal of chemical physics and physical chemistry, Vol. 22, Núm. 21, pp. 2140
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Modelling Photoionisations in Tautomeric DNA Nucleobase Derivatives 7H-Adenine and 7H-Guanine: Ultrafast Decay and Photostability
Photochem, Vol. 1, Núm. 2, pp. 287-301
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Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: Reducing circuit depth and separating spin states
Physical Chemistry Chemical Physics, Vol. 23, Núm. 46, pp. 26438-26450
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Photochemistry, chemiluminescence and dark photochemistry: Computational advances (2018-2019)
Photochemistry (Royal Society of Chemistry), pp. 24-70
2020
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First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases
Physical Chemistry Chemical Physics, Vol. 22, Núm. 27, pp. 15496-15508
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Modeling multidimensional spectral lineshapes from first principles: Application to water-solvated adenine
Faraday Discussions, Vol. 221, pp. 219-244
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Modern quantum chemistry with [open]molcas
Journal of Chemical Physics, Vol. 152, Núm. 21
2019
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Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5-methyl-cytosine Cations: Uncovering the Role of Dynamic Electron Correlation
ChemPhotoChem, Vol. 3, Núm. 9, pp. 856-865
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Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine
Chemistry - A European Journal, Vol. 25, Núm. 30, pp. 7375-7386
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Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States
Journal of Physical Chemistry A, Vol. 123, Núm. 25, pp. 5223-5230
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Quantum chemistry of the excited state: Recent trends in methods developments and applications
Photochemistry, Vol. 46, pp. 28-77
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Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: Computing the effects of dynamic electron correlation
Physical Chemistry Chemical Physics, Vol. 21, Núm. 26, pp. 14322-14330
2018
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COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
Journal of Molecular Modeling, Vol. 24, Núm. 9
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Highlights from the Faraday discussion on photoinduced processes in nucleic acids and proteins
Chemical Communications