Papers

29. Isolde Sandler, Juan J. Nogueira, and Leticia González.

Solvent Reorganization Triggers Photo-induced Solvated Electron Generation in Solvated Phenol.

Physical Chemistry Chemical Physics 2019, 21, 14261-14269, DOI: 10.1039/C8CP06656F.

27. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.

Finite-Temperature Wigner Phase-Space Sampling and Temperature Effects on the Excited-State Dynamics of 2-Nitronaphthalene.

Physical Chemistry Chemical Physics 2019, 21, 13906-13915, DOI: 10.1039/C8CP03273D.

28. Martina De Vetta, Omar Baig, Dorika Steen, Juan J. Nogueira, Leticia González.

Assessing configurational sampling in the QM/MM calculation of Temoporfin absorption spectrum and triplet density of states.

Molecules 2018, 23, 2932. DOI: 10.3390/molecules23112932.

26. Juan J. Nogueira, Sven Rossbach, Christian Ochsenfeld, and Leticia González.

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

Journal of Chemical Theory and Computation 2018, 14, 4298–4308. DOI: 10.1021/acs.jctc.8b00185. 

25. Martina De Vetta, Leticia González, and Juan J. Nogueira.

Hydrogen Bonding Regulates the Stability of Liposome-encapsulated Chlorin Photosensitizers.

ChemistryOpen 2018, 7, 475-483. DOI: 10.1002/open.201800050.

24. J. Patrick Zobel, Moritz Heindl, Juan J. Nogueira, and Leticia González.

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

Journal of Chemical Theory and Computation 2018, 14, 3205–3217. DOI: 10.1021/acs.jctc.8b00198. 

23. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.

The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.

Chemistry – A European Journal 2018, 24, 5379-5387. DOI: 10.1002/chem.201705854.

22. Juan J. Nogueira and Leticia González.

Computational Photophysics in the Presence of an Environment.

Annual Reviews of Physical Chemistry 2018, 69, 473-497. DOI: 10.1146/annurev-physchem-050317-021013.

21. Martina De Vetta, Maximilam F. S. J. Menger, Juan J. Nogueira, and Leticia González.

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

The Journal of Physical Chemistry B 2018, 122, 2975-2984. DOI: 10.1021/acs.jpcb.7b12560. Special Issue “Manuel Yáñez and Otilia Mó Festschrift”.

20. P. Sánchez-Murcia, Juan J. Nogueira, and L. González.

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

The Journal of Physical Chemistry Letters 2018, 9, 683-688. DOI: 10.1021/acs.jpclett.7b03357.

19. C. Rauer, Juan J. Nogueira, P. Marquetand, and Leticia González.

Stepwise Photosensitized Thymine Dimerization Mediated by an Exciton Intermediate.

Monatshefte für Chemie - Chemical Monthly 2018, 149, 1-9. DOI: 10.1007/s00706-017-2108-4.

18. Juan J. Nogueira, Felix Plasser, and Leticia González.

Electronic Delocalization, Charge Transfer and Hypochromism in the UV Absorption Spectrum of Polyadenine Unravelled by Multiscale Computations and Quantitative Wavefunction Analysis.

Chemical Science 2017, 8, 5682-5691. DOI: 10.1039/C7SC01600J.

17. Juan J. Nogueira, Alice Corani, Amal El Nahhas, Alessandro Pezzella, Marco d'Ischia, Leticia González, and Villy Sundström.

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

The Journal of Physical Chemistry Letters 2017, 8, 1004-1008. DOI: 10.1021/acs.jpclett.6b03012.

16. Juan J. Nogueira, Maximiliam Meixner, Marius Bittermann, and Leticia González

Impact of Lipid Environment on Photodamage Activation of Methylene Blue.

ChemPhotoChem 2017, 1, 178-182. DOI: 10.1002/cptc.201600062.

15. Joanna Czapla-Masztafiak, Juan J. Nogueira, Ewelina Lipiec, Wojciech M. Kwiatek, Bayden R. Wood, Glen B. Deacon, Yves Kayser, Daniel L. A. Fernandes, Mariia V. Pavliuk, Jakub Szlachetko, Leticia González, and Jacinto Sá.

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

The Journal of Physical Chemistry Letters 2017, 8, 805-811. DOI: 10.1021/acs.jpclett.7b00070. Spotlighted by the editor.

15. Joanna Czapla-Masztafiak, Juan J. Nogueira, Ewelina Lipiec, Wojciech M. Kwiatek, Bayden R. Wood, Glen B. Deacon, Yves Kayser, Daniel L. A. Fernandes, Mariia V. Pavliuk, Jakub Szlachetko, Leticia González, and Jacinto Sá.

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

The Journal of Physical Chemistry Letters 2017, 8, 805-811. DOI: 10.1021/acs.jpclett.7b00070. Spotlighted by the editor.

14. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.

The IPEA Dilemma in CASPT2.

Chemical Science 2017, 8, 1482 – 1499. DOI: 10.1039/C6SC03759C.

13. Philipp Marquetand, Juan J. Nogueira, Sebastian Mai, Felix Plasser, and Leticia González.

Challenges in Simulating Light-Induced Processes in DNA.

Molecules 2017, 22, 49. DOI: 10.3390/molecules22010049.

Special Issue: Experimental and Computational Photochemistry of Bioorganic Molecules.

12. Clemens Rauer, Juan J. Nogueira, Philipp Marquetand, and Leticia González.

Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics.

Journal of the American Chemical Society 2016, 138, 15911-15916. DOI: 10.1021/jacs.6b06701. Front cover.

11. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.

Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion.

The Journal of Physical Chemistry Letters 2015, 6, 3006-3011. DOI: 10.1021/acs.jpclett.5b00990.

10. Juan J. Nogueira, Markus Oppel, and Leticia González.

Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA.

Angewandte Chemie International Edition 2015, 54, 4375-4378. DOI: 10.1002/anie.201411456.

9. Juan J. Nogueira, Yang Wang, Fernando Martin, Manuel Alcami, David R. Glowacki, Dmitrii V. Shalashilin, Emanuele Paci, Antonio Fernandez-Ramos, William L. Hase, Emilio Martínez-Núñez, and Saulo A. Vazquez.

Unraveling the Factors that Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers.

The Journal of Physical Chemistry C 2014, 118, 10159-10169. DOI: 10.1021/jp501841a.

8. Juan J. Nogueira and Leticia González.

Molecular Dynamics Simulations of Binding Modes between Methylene Blue and DNA with Alternating GC and AT Sequences.

Biochemistry 2014, 53, 2391-2412. DOI: 10.1021/bi500068z.

7. Juan J. Nogueira, William L. Hase, and Emilio Martínez-Núñez.

Understanding Energy Transfer in Gas-Surface Collisions from Gas-Phase Models.

The Journal of Physical Chemistry C 2014, 118, 2609-2621. DOI: 10.1021/jp4117134.

6. Manuel Monge-Palacios, Juan J. Nogueira and Emilio Martínez-Núñez.

Energy Transfer and Thermal Accommodation in Ozone Scattering from a Perfluorinated Self-Assembled Monolayer.

The Journal of Physical Chemistry C 2012, 116, 25454-25464. DOI: 10.1021/jp309733w.

5. Juan J. Nogueira, Antonio Sánchez-Coronilla, Jorge M.C. Marques, William L. Hase, Emilio Martínez-Núñez, and Saulo A. Vázquez.

Intermolecular Potentials for Simulations of Collisions of SiNCS+ and (CH3)2SiNCS+ Ions with Fluorinated Self-Assembled Monolayers.

Chemical Physics. 2012, 399, 193-204. DOI: 10.1016/j.chemphys.2011.02.014. Special Issue in honour to Gerardo Delgado Barrio.

4. Juan J. Nogueira, Zahra Homayoon, Saulo A. Vázquez, and Emilio Martínez-Núñez.

Chemical Dynamics Study of NO Scattering from a Perfluorinated Self-Assembled Monolayer.

The Journal of Physical Chemistry C 2011, 115, 23817-23830. DOI: 10.1021/jp206034c.

3. Juan J. Nogueira, S. A. Vázquez, U. Lourderaj, W. L. Hase, and E. Martínez-Núñez.

Chemical Dynamics Simulations CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer.

The Journal of Physical Chemistry C 2010, 114, 18455-18464. DOI: 10.1021/jp103511g.

2. Juan J. Nogueira, Emilio Martínez-Núñez, and Saulo A. Vázquez.

Improved United-Atom Models for Perfluorinated Self-Assembled Monolayers.

The Journal of Physical Chemistry C 2008, 113, 3300-3312. DOI: 10.1021/jp809929f.

1. Juan J. Nogueira, Saulo A. Vázquez, Oleg A. Mazyar, William L. Hase, Bradford G. Perkins, David J. Nesbitt, and Emilio Martínez-Núñez.

Dynamics of CO2 Scattering off a Perfluorinated Self-Assembled Monolayer. Influence of the Incident Collision Energy, Mass Effects, and Use of Different Surface Models.

The Journal of Physical Chemistry A 2008, 113, 3850-3865. DOI: 10.1021/jp809756f. Special Issue in honour to George C. Schatz.

Book Chapters

1. Juan J. Nogueira and Ben Corry

Ion Channel Permeation and Selectivity.

In The Oxford Handbook of Neuronal Ion Channels. Edited by Arin Bhattacharjee. Oxford University Press, 2019. DOI:10.1093/oxfordhb/9780190669164.013.22

Theses

1. Juan J. Nogueira.

Classical Trajectory Simulations of Collisions between Polyatomic Molecules and a Self-Assembled Monolayer Surface.

Supervisors: Emilio Martínez-Núñez, and Saulo A. Vázquez. Universidade de Santiago de Compostela, 2011.