List of works - Juan J Nogueira

Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States.

scientific article published on 9 November 2018

Biological evaluation of novel thiomaltol-based organometallic complexes as topoisomerase IIα inhibitors

scientific article published on 19 March 2020

Computational Photophysics in the Presence of an Environment

scientific article published on 28 February 2018

Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics

scientific article published on 28 September 2016

Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics

scientific article published on 3 February 2017

Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models

scientific article published on 01 April 2009

Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme

scientific article published on 02 July 2018

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

scientific article published on 13 June 2017

Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA.

scientific article published on 6 February 2015

Exciton Localization on Ru-Based Photosensitizers Induced by Binding to Lipid Membranes.

scientific article published on 24 January 2018

Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene

scientific article published on 01 July 2019

Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers.

scientific article

Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences.

scientific article published on 3 April 2014

Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers

scientific article published on 15 May 2020

Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion

scientific article published on 20 July 2015

Sequential Proton-Coupled Electron Transfer Mediates Excited-State Deactivation of a Eumelanin Building Block.

scientific article published on 14 February 2017

Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models

scientific article published on 09 March 2018

Solvent reorganization triggers photo-induced solvated electron generation in phenol

scientific article published on 19 December 2018

Stacking Effects on Anthraquinone/DNA Charge-Transfer Electronically Excited States

scientific article published on 15 December 2020

Stepwise photosensitized thymine dimerization mediated by an exciton intermediate.

scientific article published on 4 December 2017

The IPEA dilemma in CASPT2.

scientific article published on 26 September 2016

The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.

scientific article published on 29 January 2018

Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene

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List of works by Juan J Nogueira