Juan Jose Nogueira Pérez
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The IPEA dilemma in CASPT2
JP Zobel, JJ Nogueira, L González
Chemical science 8 (2), 1482-1499, 2017
Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction …
JJ Nogueira, F Plasser, L González
Chemical science 8 (8), 5682-5691, 2017
Cyclobutane thymine photodimerization mechanism revealed by nonadiabatic molecular dynamics
C Rauer, JJ Nogueira, P Marquetand, L González
Journal of the American Chemical Society 138 (49), 15911-15916, 2016
Dynamics of CO2 Scattering off a Perfluorinated Self-Assembled Monolayer. Influence of the Incident Collision Energy, Mass Effects, and Use of Different Surface …
JJ Nogueira, SA Vázquez, OA Mazyar, WL Hase, BG Perkins Jr, ...
The Journal of Physical Chemistry A 113 (16), 3850-3865, 2009
Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA
JJ Nogueira, M Oppel, L González
Angewandte Chemie International Edition 54 (14), 4375-4378, 2015
Computational Photophysics in the Presence of an Environment
JJ Nogueira, L González
Annual Review of Physical Chemistry 69, 473-497, 2018
Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences
JJ Nogueira, L González
Biochemistry 53 (14), 2391-2412, 2014
Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene
JP Zobel, JJ Nogueira, L González
Chemistry–A European Journal 24 (20), 5379-5387, 2018
Sequential proton-coupled electron transfer mediates excited-state deactivation of a eumelanin building block
JJ Nogueira, A Corani, A El Nahhas, A Pezzella, M d’Ischia, L González, ...
The Journal of Physical Chemistry Letters 8 (5), 1004-1008, 2017
Quenching of charge transfer in nitrobenzene induced by vibrational motion
JP Zobel, JJ Nogueira, L González
The Journal of Physical Chemistry Letters 6 (15), 3006-3011, 2015
Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene
JP Zobel, JJ Nogueira, L González
Physical Chemistry Chemical Physics 21 (26), 13906-13915, 2019
Challenges in simulating light-induced processes in DNA
P Marquetand, JJ Nogueira, S Mai, F Plasser, L González
Molecules 22 (1), 49, 2016
Direct determination of metal complexes’ interaction with DNA by atomic telemetry and multiscale molecular dynamics
J Czapla-Masztafiak, JJ Nogueira, E Lipiec, WM Kwiatek, BR Wood, ...
The Journal of Physical Chemistry Letters 8 (4), 805-811, 2017
Vibrational sampling and solvent effects on the electronic structure of the absorption spectrum of 2-nitronaphthalene
JP Zobel, M Heindl, JJ Nogueira, L González
Journal of Chemical Theory and Computation 14 (6), 3205-3217, 2018
Solvent effects on electronically excited states: QM/continuum versus QM/explicit models
M De Vetta, MFSJ Menger, JJ Nogueira, L González
The Journal of Physical Chemistry B 122 (11), 2975-2984, 2018
Chemical Dynamics Simulations of CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer
JJ Nogueira, SA Vazquez, U Lourderaj, WL Hase, E Martinez-Nunez
The Journal of Physical Chemistry C 114 (43), 18455-18464, 2010
Hydrogen bonding regulates the rigidity of liposome-encapsulated chlorin photosensitizers
M De Vetta, L González, JJ Nogueira
ChemistryOpen 7 (6), 475-483, 2018
Chemical dynamics study of NO scattering from a perfluorinated self-assembled monolayer
JJ Nogueira, Z Homayoon, SA Vázquez, E Martínez-Núnez
The Journal of Physical Chemistry C 115 (48), 23817-23830, 2011
Assessing configurational sampling in the quantum mechanics/molecular mechanics calculation of Temoporfin absorption spectrum and triplet density of states
M De Vetta, O Baig, D Steen, JJ Nogueira, L González
Molecules 23 (11), 2932, 2018
Effect of DNA environment on electronically excited states of methylene blue evaluated by a three-layered QM/QM/MM ONIOM scheme
JJ Nogueira, S Roßbach, C Ochsenfeld, L Gonzalez
Journal of Chemical Theory and Computation 14 (8), 4298-4308, 2018
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