2024

• Flexoelectricity and surface polarization in water ice, Xin Wen, Qianqian Ma, Anthony Mannino, Marivi Fernandez-Serra, Shengping Shen, Gustau Catalan.  arXiv:2212.00323
• Anti-Coulomb ion-ion interactions: A theoretical and computational study, A Wills, A Mannino, I Losada, SG Mayo, JM Soler, M Fernández-Serra. Physical Review Research 6 (3), 033095
• Fully ab-initio all-electron calculation of dark matter-electron scattering in crystals with evaluation of systematic uncertainties, CE Dreyer, R Essig, M Fernandez-Serra, A Singal, C Zhen. Physical Review D 109 (11), 115008

2023

• Dark matter direct detection with quantum dots, C Blanco, R Essig, M Fernandez-Serra, H Ramani, O Slone. Physical Review D 107 (9), 095035
• Quantum Phase Transition Predicted for Gaseous Water, M Fernández-Serra Physics 16, 5, 2023

2022

• Cooperative Interactions between Surface Terminations Explain Photocatalytic Water Splitting Activity on SrTiO₃, Vidushi Sharma, Benjamin Bein, Amanda Lai, Betül Pamuk, Cyrus E. Dreyer, Marivi Fernández-Serra, Matthew Dawber. PRX Energy 1, 023002 2022.

2021

• Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water, Alberto Torres, Luana S. Pedroza, Marivi Fernandez-Serra and Alexandre R. Rocha, The journal of Physical Chemistry B, https://doi.org/10.1021/acs.jpcb.1c04372 2021.
• Highly accurate and constrained density functional obtained with differentiable programming, Sebastian Dick and Marivi Fernandez Serra, Phys. Rev. B 104, L161109 (2021)
• Role of Water Model on Ion Dissociation at Ambient Conditions, Alec Wills and Marivi Fernandez Serra, The Journal of Chemical Physics 154, 194502 (2021). DOI:10.1063/5.0046188.
• Controlling ferroelectric hysteresis offsets in PbTiO3 based superlattices, Simon Divilov, Hsiang-Chun Hsing, Mohammed Humed Yusuf, Anna Gura, Joseph A. Garlow, Myung-Geun Han, Massimiliano Stengel, John Bonini, Premala Chandra, Karin M. Rabe, Marivi Fernandez Serra, Matthew Dawber. arXiv:2011.06082

2020

• Proton-transfer dynamics in ionized water chains using real-time Time Dependent Density Functional Theory, Vidushi Sharma, Marivi Fernández-Serra. Phys. Rev. Research 2, 043082, 2020
• Machine Learning a Highly Accurate Exchange and Correlation Functional of the Electronic Density, Sebastian Dick and Marivi Fernandez-Serra, Nat Commun 11, 3509 (2020). https://doi.org/10.1038/s41467-020-17265-7
• LBECA: A Low Background Electron Counting Apparatus for Sub-GeV Dark Matter Detection A. Bernstein, M. Clark, R. Essig, M. Fernandez-Serra, A. Kopec, R.F. Lang, J. Long5, K. Ni, S. Pereverzev, J. Qi, P. Sorensen, J. Xu, J. Ye and C. Zheng. 2020 J. Phys.: Conf. Ser. 1468 012035
• Water-induced formation of an alkali-ion dimer in cryptomelane nanorods. Shaobo Cheng, Vidushi Sharma, Altug S. Poyraz, Lijun Wu, Xing Li, Amy C. Marschilok, Esther S. Takeuchi, Kenneth J. Takeuchi, Marivi Fernández-Serra and Yimei Zhu. Chemical Science, 2020, DOI: 10.1039/D0SC01517B

2019

• Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost, Daniel C. Elton, Michelle Fritz and Marivi Fernandez-Serra
  Phys. Chem. Chem. Phys. 2019, 21, 409-417, 2018,9, 62-69.
• Learning from the density to correct total energy and forces in first principle simulations, Sebastian Dick and Marivi Fernandez-Serra, J. Chem. Phys. 151, 144102 (2019).

2018

• Bias-dependent local structure of water molecules at a metallic interface, Luana S. Pedroza, Pedro Brandimarte, Alexandre Reily Rocha, Marivi Fernandez-Serra, Chem. Sci., 2018,9, 62-69.
• Insights into the Structure of Liquid Water from Nuclear Quantum Effects on the Density and Compressibility of Ice Polymorphs, Betül Pamuk , P. B. Allen, and M.-V. Fernández-Serra, J. Phys. Chem. B, 2018, 122 (21), pp 5694–5706.
• Atomic Scale Account of the Surface Effect on Ionic Transport in Silver Hollandite, Xiaobing Hu, Jianping Huang , Lijun Wu, Merzuk Kaltak, Maria Victoria Fernandez-Serra, Qingping Meng, Lei Wang , Amy C. Marschilok, Esther S. Takeuchi , Kenneth J. Takeuchi, Mark S. Hybertsen , and Yimei Zhu, Chem. Mater., 2018, DOI: 10.1021/acs.chemmater.8b02575

2017

• Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches, by Merzuk Kaltak, Marivi Fernandez-Serra, and Mark S. Hybertsen, Phys. Rev. Materials 1, 075401 (2017)
• Unveiling two types of local order in liquid water using machine learning, Adrian Soto, Deyu Lu, Shinjae Yoo,and Marivi Fernandez-Serra, https://arxiv.org/abs/1707.04593 (2017)
• How Water’s Properties Are Encoded in Its Molecular Structure and Energies,Emiliano Brini, Miha Lukvsivc, Christopher J. Fennell, Barbara Hribar-Lee, Marivi Fernandez-Serra and Ken Dill, Chem. Rev., 2017, 117 (19), pp 12385–12414
• Visualization of lithium-ion transport and phase evolution within and between manganese oxide nanorods,
  Feng Xu, Lijun Wu, Qingping Meng, Merzuk Kaltak, Jianping Huang, Jessica L. Durham, Marivi Fernandez-Serra, Litao Sun, Amy C. Marschilok, Esther S. Takeuchi, Kenneth J. Takeuchi, Mark S. Hybertsen and Yimei Zhu, Nature Communications 8, Article number: 15400 (2017)doi:10.1038/ncomms15400

2016

• Coupling of bias-induced crystallographic shear planes with charged domain walls in ferroelectric oxide thin films, LMyung-Geun Han, Joseph A. Garlow, Matthieu Bugnet, Simon Divilov, Matthew S. J. Marshall, Lijun Wu, Matthew Dawber, Marivi Fernandez-Serra, Gianluigi A. Botton, Sang-Wook Cheong, Frederick J. Walker, Charles H. Ahn, and Yimei Zhu<, Phy. Rev. B (Rapid Comm.), 2016
• Continuous melting through a hexatic phase in confined bilayer water, Jon Zubeltzu, Fabirano Corsetti, M.-V. Fernandez-Serra, Emilio Artacho, Phys. Rev. E (2016)
• Optimization of an exchange-correlation density functional for water, Michelle Fritz, Marivi Fernandez-Serra and Jose M. Soler, J. Chem. Phys. 144, 224101 (2016)
• First-principles study of pyroelectricity in GaN and ZnO, Jian Liu, Maria V. Fernández-Serra, and Philip B. Allen,Phys. Rev. B 93, 081205(R) (2016)
• Special quasiordered structures: Role of short-range order in the semiconductor alloy (GaN)1−x(ZnO)x, Jian Liu, Maria V. Fernández-Serra, and Philip B. Allen, Phys. Rev. B 93, 054207 (2016)
• The hydrogen-bond network of water supports propagating optical phonon-like modes, D. Elton and M. V. Fernández-Serra, Nature Communications 7, Article number: 10193, (2016)
• Direct Detection of sub-GeV Dark Matter with Semiconductor Targets, R. Essig, J. Mardon, M. V. Fernández-Serra, A. Soto, T. Volansky and T-T. Yu, Journal of High Energy Physics, 2016(5), 1-54
• GW and Bethe-Salpeter study of small water clusters, X. Blase, Paul Boulanger, Fabien Bruneval, Marivi Fernandez-Serra, and Ivan Duchemin. J. Chem. Phys. 144, 034109 (2016)

2015

• Electronic and nuclear quantum effects on the ice XI/ice Ih phase transition, B. Pamuk, P. B. Allen and M. V. Fernández-Serra, Phys. Rev. B 92, 124105 (2015)
• Local order of liquid water at metallic electrode surfaces, Luana Pedroza, A. Poisier and M. V. Fernández-Serra, J. Chem. Phys, 142 , 034706 (2015)

2014

• Polar nanoregions in water – a study of the dielectric properties of TIP4P/2005, TIP4P2005f and TTM3F, Daniel C. Elton, M. V. Fernández-Serra, J. Chem. Phys, 140 , 124504 (2014).
• Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)_1−x(ZnO)_x ,
  Jian Liu, Luana S. Pedroza, Carissa Misch, Maria V. Fernández-Serra, Philip B. Allen, J. Phys. Cond. Matter, J. Phys.: Condens. Matter 26, 274204 (2014).

2013

• Optimal finite-range atomic basis sets for liquid water and ice,
  Fabiano Corsetti, M.-V. Fernández-Serra, José M. Soler, and Emilio Artacho, J. Phys.: Condens. Matter 25 (2013) 435504.
• Room temperature compressibility and the diffusivity anomaly of liquid water from first principles,
  Fabiano Corsetti, Emilio Artacho, José M. Soler, S. S. Alexandre, M.-V. Fernández-Serra, J. Chem. Phys. 139, 194502 (2013).
• Are the anomalies in water due to an unapproachable critical point?,
  Commentary by M.V. Fernandez-Serra for the Journal Club for Condensed Matter Physics., April 2013.
• Simulation of quantum zero-point effects in water using a frequency dependent thermostat,
  Sriram Ganeshan, R. Ramirez, and M. V. Fernández-Serra, Phys. Rev. B 87, 134207 (2013)

2012

• Effects of electronic correlation, physical structure, and surface termination on the electronic structure of V2O3 nanowires, Amanda L. Tiano, Jingbin Li, Eli Sutter, S. Wong and M.V. Fernandez-Serra. Phys. Rev. B. 86, 125135 (2012)
• Quasi-harmonic approximation of thermodynamic properties of ice Ih,II, and III,
  R. Ramirez, N. Neuerburg, M. V. Fernández-Serra, and C. Herrero. J. Chem. Phys. 137, 044502 (2012)
• Ferroelectric PbTiO₃/SrRuO₃ superlattices with broken inversion symmetry,
  S.J. Callori, J. Gabel, D. Su, J. Sinsheimer, M.-V. Fernandez-Serra and M. Dawber. Phys. Rev. Lett. 109, 067601 (2012).
• Water dissociation at the GaN(10-10) surface: structure, dynamics and surface acidity,
  Jue Wang, Luana Pedroza, Adrien Poissier and M. V. Fernandez-Serra, J. Phys. Chem. C, 116 (27), pp 14382–14389, (2012).
• Anomalous Nuclear Quantum Effects in Ice,
  B. Pamuk, J. M. Soler, R. Ramirez, C. P. Herrero, P. W. Stephens, P. B. Allen, and M.-V. Fernandez-Serra. Phys. Rev. Lett. 108, 193003 (2012).
• An ab initio study of the effect of charge doping on the 1D polymerization of C₆₀,
  R. Poloni, A. San Miguel and M.V. Fernandez-Serra. J. Phys. Cond. Matt, 24, 095501 (2012).

2011

• Density, structure and dynamics of water: the effect of Van der Waals interactions ,
  Jue Wang, G. Roman-Perez, Jose M. Soler, Emilio Artacho, and M.-V.Fernandez-Serra, J. Chem. Phys. 134, 024516 (2011).
• The role of hydrogen bonding in water-metal interactions,
  Adrien Poissier, Sriram Ganeshan, and M. V. Fernandez-Serra, Phys. Chem. Chem. Phys.,13, 3375-3384 (2011).
• Electronic Transport in Natively Oxidized Silicon Nanowires,
  Mohammad Koleini, Lucio Colombi Ciacchi, and M.-V.Fernandez-Serra. ACS Nano, 5 (4), pp 2839-2846, (2011).

2010

• Substrate-induced cooperative effects in water adsorption from density functional calculations,
  Pepa Cabrera-Sanfelix, M. V. Fernandez-Serra, A. Arnau, and D. Sanchez-Portal. Phys. Rev. B, 82, 125432 (2010).
• Conductance of functionalized nanotubes, graphene and nanowires: from ab initio to mesoscopic physics,
  X. Blase, C. Adessi, B. Biel, A. Lopez-Bezanilla, M.-V. Fernandez-Serra, E. R. Margine2, F. Triozon, and S. Roche. Phys. Status Solidi B, 1-6 (2010).
• Photocatalytic Water Oxidation Process at the GaN (1010) – Water Interface,
  Xiao Shen, Yolanda A. Small, Jue Wang, Philip B. Allen, M. V. Fernandez-Serra, Mark S. Hybertsen, and James T. Muckerman, 2010, J. Phys. Chem. C, 114, 13695, (2010)
• Radial breathing mode in silicon nanowires: An ab initio study,
  E. Bourgeois, M.V. Fernandez-Serra and Xavier Blase. Phys. Rev. B, 81, 193410 (2010).

2009

• Melting the world’s smallest raindrop,
  M.V. Fernandez-Serra, Physics 2, 67 (2009).

2008

• Zone-center instability of C(5,0) carbon nanotubes inside AlPO₄-5 channels ,
  M.V. Fernandez-Serra and Xavier Blase. Phys. Rev. B, 77, 195115 (2008).
• Preserved Conductance in Covalently Functionalized Silicon Nanowires,
  X. Blase and M. V. Fernandez-Serra. Phys. Rev. Lett., 100, 046802 (2008).
• High-pressure stability of Cs6C60,
  R. Poloni and D. Machon and M. V. Fernandez-Serra and S. Le Floch and S. Pascarelli and G. Montagnac and H. Cardon and A. San-Miguel. Phys. Rev. B, 77, 125413 (2008).
• Pressure-induced deformation of the C60 fullerene in Rb6C60 and Cs₆C₆₀, R. Poloni, M. V. Fernandez-Serra, S. Le Floch, S. De Panfilis, P. Toulemonde, D. Machon, W. Crichton, S. Pascarelli, and A. San-Miguel. Phys. Rev. B, 77, 035429 (2008).

2006

• Conductance, surface traps and passivation in doped silicon nanowires,
  M.V. Fernandez-Serra, Ch. Adessi, X. Blase. Nanoletters , 6, 2674 (2006).
• Surface segregation and backscattering in doped silicon nanowires,
  M.V. Fernandez-Serra, Ch. Adessi, X. Blase. Phys. Rev. lett., 96, 166805 (2006).
• Electrons and hydrogen-bond connectivity in liquid water,
  M.V Fernandez-Serra and E. Artacho. Phys. Rev. Lett, 96, 016404 (2006).
• Electronic structure of semiconducting nanowires,
  Y.M. Niquet, A. Lherbier, N.H. Quang, M.V. Fernandez-Serra, X. Blase, Ch. Delerue. Phys. Rev. B, 73, 165319 (2006).

2000-2005

• Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations,
  L. Heady, M.V Fernandez-Serra ,R. L. Mancera, S. Joyce, A. R. Venkitaraman, E. Artacho, C. K Skylaris, L. C. Ciacchi, and M. C. Payne. J. Med. Chem, 49, 5141 (2006).

• Two exchange-correlation functionals compared for first-principles liquid water,
  M.V. Fernandez-Serra, G. Ferlat and E. Artacho. Mol. Sim., 31, 361-366 (2005).

• Network equilibration and first principles liquid water,
  M.V Fernandez-Serra and E. Artacho. J. Chem. Phys.121, 11136-11144 (2004).
• Model Hessian for accelerating ab-initio geometry optimizations,
  M.V Fernandez-Serra, E. Artacho and J. M. Soler. Phys. Rev. B. Rapid Comm., 67, 100101 (2003).
• Electron density in the peptide bonds of crambin,
  M. V. Fernandez-Serra, J. Junquera,C. Jelsch, C. Lecomte and Emilio Artacho, Solid St. Commun., 116, 395-400 (2000).