Publicaciones en colaboración con investigadores/as de University of Bologna (31)

2023

  1. Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 22, pp. 8258-8272

  2. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 20, pp. 6933-6991

2020

  1. First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 27, pp. 15496-15508

  2. Modeling multidimensional spectral lineshapes from first principles: Application to water-solvated adenine

    Faraday Discussions, Vol. 221, pp. 219-244

  3. Modern quantum chemistry with [open]molcas

    Journal of Chemical Physics, Vol. 152, Núm. 21

2018

  1. 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

  2. Converging many-body correlation energies by means of sequence extrapolation

    Journal of Chemical Physics, Vol. 148, Núm. 3

  3. Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 5, pp. 2570-2585

  4. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone

    Photochemical and Photobiological Sciences, Vol. 17, Núm. 3, pp. 323-331

  5. The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations

    Theoretical Chemistry Accounts, Vol. 137, Núm. 3

  6. Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

    Topics in Current Chemistry, Vol. 376, Núm. 3

  7. Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates

    Faraday Discussions, Vol. 207, pp. 233-250

  8. UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans -Azobenzene

    Journal of Physical Chemistry Letters, Vol. 9, Núm. 7, pp. 1534-1541

  9. UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 10, pp. 6877-6890

2017

  1. Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy

    Journal of the American Chemical Society, Vol. 139, Núm. 23, pp. 7780-7791

  2. Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides

    Journal of Physical Chemistry Letters, Vol. 8, Núm. 8, pp. 1777-1783

  3. Tracking azobenzene photoisomerization with sub-20-fs UV pulses

    Optics InfoBase Conference Papers

2016

  1. Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 9, pp. 4430-4439

  2. Electroluminescence: From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins (Adv. Funct. Mater. 37/2016)

    Advanced Functional Materials

  3. From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins

    Advanced Functional Materials, Vol. 26, Núm. 37, pp. 6737-6750