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# Equally contributing author
* Corresponding author


Giacomo Prampolini, Leandro Greff da Silveira, J. G. Vilhena, and Paolo Roberto Livotto
Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields
The Journal of Physical Chemistry Letters 13 (1), 243 (2022). – featured in The Front Cover


J.G. Vilhena, Leandro Greff da Silveira, Paolo Roberto Livotto, Ivo Cacelli, Giacomo Prampolini.
Automated Parameterization of Quantum Mechanically Derived Force-Fields for Soft Materials and Complex Fluids:development and validation
Journal of Chemical Theory and Computation 17 (7), 4449 (2021).

Carlos Romero-Muñiz, María Ortega, J. G. Vilhena, Ismael Díez-Perez, Rubén Pérez, Juan Carlos Cuevas, Linda A. Zotti.
Can Electron Transport through a Blue-Copper Azurin Be Coherent? An Ab-Initio Study
The Journal of Physical Chemistry C 125(3), 1693 (2021).

A Marin-Gonzalez, J. G. Vilhena, R Perez, F Moreno-Herrero
A molecular view of DNA flexibility
Quarterly Reviews of Biophysics 54, e8 (2021).

Carlos Romero-Muñiz, María Ortega, Jose Guilherme Vilhena, Rubén Pérez, Juan Carlos Cuevas, Linda A Zotti.
The Role of Metal Ions in the Electron Transport through Azurin-Based Junctions
Applied Sciences 11, 3732 (2021)Biomolecules 9, 611 (2019). featured in The Front Cover


Alberto Marin-Gonzalez, Clara Aicart-Ramos, Mikel Marin-Baquero, Alejandro Martín-González, Maarit Suomalainen, Abhilash Kannan, J G Vilhena, Urs F Greber, Fernando Moreno-Herrero, Rubén Pérez.
Double-stranded RNA bending by AU-tract sequences
Nucleic Acids Research 48 (22), 12917 (2020).

Alberto Marin-Gonzalez,Cesar Pastrana, Rebeca Bocanegra, A. Martín-González, J.G. Vilhena, Ruben Perez, Borja Ibarra, Clara Aicart-Ramos, Fernando Moreno-Herrero.
Understanding the paradoxical mechanical response of in-phase A-tracts at different force regimes
Nucleic Acids Research 48 (9), 5024 (2020).

Sebastian Scherb, Antoine Hinaut*, Rémy Pawlak, J. G. Vilhena*, Yi Liu, Sara Freund, Zhao Liu, Xinliang Feng, Klaus Müllen, Thilo Glatzel, Akimitsu Narita, Ernst Meyer*.
Giant thermal expansion of a two-dimensional supramolecular network triggered by alkyl chain motion
Communications Materials 1, 8 (2020).

Rémy Pawlak*#, J. G. Vilhena*, Philipp D’Astolfo, Xunshan Liu, Giacomo Prampolini, Tobias Meier, Thilo Glatzel, Justin A. Lemkul, Robert Häner, Silvio Decurtins, Alexis Baratoff, Rubén Pérez, Shi-Xia Liu, Ernst Meyer.
Sequential Bending and Twisting around C–C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer
Nano Letters 20, 652-657 (2020).


Maria Ortega, J. G. Vilhena*, Linda A. Zotti, Ismael Díez-Pérez, Juan Carlos Cuevas, Rubén Pérez*.
Tuning Structure and Dynamics of Blue Copper Azurin Junctions via Single Amino-Acid Mutations
Biomolecules 9, 611 (2019).

Matthias Vorholzer#, J. G. Vilhena#, Ruben Perez, Enrico Gnecco, Dirk Dietzel, Andre Schirmeisen.
Temperature Activates Contact Ageing in Silica Nanocontacts
Physical Review X 9, 041045 (2019).

Carlos Romero-Muñiz, María Ortega, J. G. Vilhena, Ismael Diéz-Pérez, Juan Carlos Cuevas, Rubén Pérez, Linda A. Zotti.
Mechanical Deformation and Electronic Structure of a Blue Copper Azurin in a Solid-State Junction
Biomolecules 9, 506 (2019).

Maria Ortega, J. G. Vilhena*, Pamela Rubio-Pereda, P. A. Serena, Rubén Pérez*.
Assessing the accuracy of implicit solvation models to describe the IgG adsorption over a hydrophobic surface
Journal of Chemical Theory and Computation 15 (4), 2548 (2019).

Remy Pawlak#*, J. G. Vilhena#*, Antoine Hinaut, Tobias Meier, Thilo Glatzel, Alexis Baratoff, Enrico Gnecco, Ruben Perez, Ernst Meyer.
Conformation And Mechanical Response of Spray Deposited Single Strand DNA on Gold
Nature Communications 10 (1), 685 (2019). – featured in Nature Portfolio Chemistry

A. Marin-Gonzalez#, J.G. Vilhena#, Fernando Moreno-Herrero, R. Perez.
DNA crookedness regulates DNA mechanical properties at short length scales
Physical Review Letters 122 (4), 048102 (2019). – featured in Nature Reviews Physics

Alberto Marin-Gonzalez, J. G. Vilhena, Fernando Moreno-Herrero, Ruben Perez.
Sequence-dependent mechanical properties of double-stranded RNA
Nanoscale 11, 21471 (2019).


Carlos Romero-Muñiz, María Ortega, J. G. Vilhena, I. Díez-Pérez, Juan Carlos Cuevas, Rubén Pérez, Linda A. Zotti.
Ab-initio Electronic Structure Calculations of Entire Blue Copper Azurins
Physical Chemistry Chemical Physics 20, 30392 (2018).

J. G. Vilhena* and Ruben Perez.
Slippery in every direction
Nature Materials 17, 852 (2018).

J. G. Vilhena, Enrico Gnecco, Remy Pawlak, Fernando Moreno-Herrero, Ernst Meyer, Ruben Perez.
Stick-Slip motion of ssDNA over graphene
Journal of Physical Chemistry B 122, 840 (2018).


Marta P. Ruiz, Albert C. Aragonès, Nuria Camarero, J. G. Vilhena, Maria Ortega, Linda A. Zotti, Rubén Peréz, Juan Carlos Cuevas, Pau Gorostiza, Ismael Díez Pérez.
Bioengineering a Single-Protein Junction
Journal of the American Chemical Society 139 (43), 15337 (2017).

A. Marin-Gonzalez#, J. G. Vilhena#, Ruben Perez, Fernando Moreno-Herrero.
Understanding the mechanical response of double-stranded DNA and RNA under constant stretching forces using all-atom MD
Proceedings of the National Academy of Sciences USA 114 (27), 7049 (2017).

J. J. Mazo, D. Dietzel, A. Schirmeisen, J. G. Vilhena and E. Gnecco.
Time strengthening of crystal nanocontacts
Physical Review Letters 118 (24), 246101 (2017).

P. Rubio-Pereda#, J. G. Vilhena#, N. Takeuchi, P. A. Serena, Ruben Perez.
Albumin (BSA) adsorption onto graphite stepped surfaces
The Journal of Chemical Physics 146(21), 214704 (2017).

Guillermo López-Polín, Maria Ortega, J. G. Vilhena, Irene Alda, J. Gomez-Herrero, Pedro A. Serena, C. Gomez-Navarro and Rubén Pérez.
Tailoring the thermal expansion of graphene via controlled defect creation
Carbon 116, 670 (2017).


J. G. Vilhena, C. Pimentel, Patricia Pedraz, Feng Luo, Pedro Serena, Carlos Pina, Enrico Gnecco, Rubén Pérez.
Atomic-Scale Sliding Friction on Graphene in Water
ACS Nano 10 (4), 4288 (2016).

J. G. Vilhena, P. Rubio-Pereda, P. Vellosillo, Pedro A. Serena, R Pérez.
Albumin (BSA) Adsorption over Graphene in Aqueous Environment: Influence of Orientation, Adsorption Protocol, and Solvent Treatment
Langmuir 32 (7), 1742 (2016).

J. G. Vilhena#, A. C. Dumitru#, Elena T Herruzo, Jesús I. Mendieta-Moreno, Ricardo Garcia, Pedro A. Serena, Rubén Pérez.
Adsorption orientations and immunological recognition of antibodies on graphene
Nanoscale 8 (27), 13463 (2016).

2014 – 2009

J. G. Vilhena, E. Räsänen and M. A. L. Marques, S. Pittalis.
Construction of the B88 exchange-energy functional in two dimensions
Journal of Chemical Theory and Computation 10, 1837 (2014).

J. G. Vilhena, E. Räsänen, L. Lehtovaara, M. A. L. Marques.
Violation of a local form of the Lieb-Oxford bound
Physical Review A 85 (5), 052514 (2012).

A. Putaja, E. Räsänen, R. van Leeuwen, J. G. Vilhena, M. A. L. Marques.
Kirzhnits gradient expansion in two dimensions
Physical Review B 85 (16), 165101 (2012).

E. Räsänen, S. Pittalis, J. G. Vilhena, M. A. L. Marques.
Semi‐local density functional for the exchange‐correlation energy of electrons in two dimensions
International Journal of Quantum Chemistry 110 (12), 2308 (2010).

J. G. Vilhena, S. Botti, M. A. L. Marques.
Excitonic effects in the optical properties of CdSe nanowires
Applied Physics Letters 96 (12), 123106 (2010).

S. Pittalis, E. Räsänen, J. G. Vilhena, M. A. L. Marques.
Density gradients for the exchange energy of electrons in two dimensions
Physical Review A 79 (1), 012503 (2009).