Theory - 2021 year publications

1. I. de Luzuriaga, X. Lopez and A. Gil
Annual Review Of Biophysics 50, 209 (2021)
Learning to Model G-Quadruplexes: Current Methods and Perspectives

2. F. Da Pieve, G. Gronoff, J. Guo, C. Mertens, L. Neary, B. Gu, N. Koval, J. Kohanoff, A. Vandaele and F. Cleri
Radiation Environment and Doses on Mars at Oxia Planum and Mawrth Vallis: Support for Exploration at Sites With High Biosignature Preservation Potential

3. A. Sinitsa, I. Lebedeva, Y. Polynskaya, D. De Oteyza, S. Ratkevich, A. Knizhnik, A. Popov, N. Poklonski and Y. Lozovik
Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions
This is the author's version of the paper after peer review

4. I. Lebedeva, A. Popov and A. Knizhnik
Journal of Physical Chemistry C 125, 1523 (2021)
Healing of a Hole in a Carbon Nanotube under Electron Irradiation in High-Resolution Transmission Electron Microscopy

5. A. Popov, I. Lebedeva, S. Vyrko and N. Poklonski
Fullerenes Nanotubes And Carbon Nanostructures 29, 755 (2021)
Multiscale modeling strategy to solve fullerene formation mystery

6. D. Munoz-Santiburcio and D. Marx
Chemical Reviews 121, 6293 (2021)
Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores Focus Review

7. E. Jimenez-Izal, I. de Luzuriaga, E. Ramos-Cordoba and J. Matxain
Acs Omega 6, 16612 (2021)
Role of Dispersion Interactions in Endohedral TM@(ZnS)(12) Structures
Publicher's version/PDF may be used

8. A. Sanchez-Gonzalez, N. Bandeira, I. de Luzuriaga, F. Martins, S. Elleuchi, K. Jarraya, J. Lanuza, X. Lopez, M. Calhorda and A. Gil
Molecules 26, 4737 (2021)
New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes

9. A. Minkin, I. Lebedeva, A. Popov and A. Knizhnik
Physical Review B 104, 075444 (2021)
Atomic-scale defects restricting structural superlubricity: Ab initio study on the example of the twisted graphene bilayer
Copyright by the American Physical Society. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the APS.

10. S. Susarla, P. Garcia-Fernandez, C. Ophus, S. Das, P. Aguado-Puente, M. McCarter, P. Ercius, L. Martin, R. Ramesh and J. Junquera
Nature Communications 12, 6273 (2021)
Atomic scale crystal field mapping of polar vortices in oxide superlattices
Open Access

11. J. Halliday and E. Artacho
Physical Review Research 3, 043134 (2021)
Numerical integration of quantum time evolution in a curved manifold