• English
    • Basque
    • español
  • English 
    • English
    • Basque
    • español
  • Login
Search 
  •   BIRD Home
  • Mathematical Modelling with Multidisciplinary Applications (M3A)
  • Search
  •   BIRD Home
  • Mathematical Modelling with Multidisciplinary Applications (M3A)
  • Search
JavaScript is disabled for your browser. Some features of this site may not work without it.

Search

Show Advanced FiltersHide Advanced Filters

Filtros

Use filtros para refinar sus resultados.

Now showing items 1-10 of 13

  • Opciones de clasificación:
  • Relevancia
  • Título Asc
  • Título Desc
  • Fecha Asc
  • Fecha Desc
  • Resultados por página:
  • 5
  • 10
  • 20
  • 40
  • 60
  • 80
  • 100
Thumbnail

Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field 

Bonilla, M.R.; Lozano, A.; Escribano, B.; Carrasco, J.; Akhmatskaya, E.Autoridad BCAM (2018-04-02)
Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion ...
Thumbnail

Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$ 

Escribano, B.; Lozano, A.; Radivojevic, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E.Autoridad BCAM (2017-03-07)
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ...
Thumbnail

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials 

Lozano, A.; Escribano, B.; Akhmatskaya, E.Autoridad BCAM; Carrasco, J. (2017-01-01)
Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ...
Thumbnail

From chemical gardens to chemobrionics 

Barge, L.M.; Cardoso, S.S.S.; Cartwright, J.H.E.; Cooper, G.J.T.; Cronin, L.; de Wit, A.; Doloboff, I.J.; Escribano, B.; Goldstein, R.E.; Haudin, F.; Jones, D.E.H.; Mackay, A.L.; Maselko, J.; Pagano, J.J.; Pantaleone, J.; Russell, M.J.; Sainz-Díaz, C.I.; Steinbock, O.; Stone, D.A.; Tanimoto, Y.; Thomas, N. (2015-12-31)
Chemical gardens in laboratory chemistries ranging from silicates to polyoxometalates, in applications ranging from corrosion products to the hydration of Portland cement, and in natural settings ranging from hydrothermal ...
Thumbnail

Multiple-time-stepping generalized hybrid Monte Carlo methods 

Escribano, B.; Akhmatskaya, E.Autoridad BCAM; Reich, S.; Azpiroz, J.M. (2014-12-31)
Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved ...
Thumbnail

Constant pressure hybrid Monte Carlo simulations in GROMACS 

Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E.Autoridad BCAM (2014-12-31)
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...
Thumbnail

Combining stochastic and deterministic approaches within high efficiency molecular simulations 

Escribano, B.; Akhmatskaya, E.Autoridad BCAM; Mujika, J.I. (2013-12-31)
Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). ...
Thumbnail

Runaway electrification of friable self-replicating granular matter 

Cartwright, J.H.E.; Escribano, B.; Grothe, H.; Piro, O.; Sainz-Díaz, C.I.; Tuval, I. (2013-12-31)
We establish that the nonlinear dynamics of collisions between particles favors the charging of an insulating, friable, self-replicating granular material that undergoes nucleation, growth, and fission processes; we ...
Thumbnail

Brinicles as a case of inverse chemical gardens 

Cartwright, J.H.E.; Escribano, B.; González, D.L.; Sainz-Díaz, C.I.; Tuval, I. (2013-12-31)
Brinicles are hollow tubes of ice from centimeters to meters in length that form under floating sea ice in the polar oceans when dense, cold brine drains downward from sea ice to seawater close to its freezing point. When ...
Thumbnail

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: Protonation of tyr188 is necessary to prompt metal release 

Mujika, J.I.; Escribano, B.; Akhmatskaya, E.Autoridad BCAM; Ugalde, J.M.; Lopez, X. (2012-12-31)
Serum transferrin (sTf) carries iron in blood serum and delivers it into cells by receptor-mediated endocytosis. The protein can also bind other metals, including aluminum. The crystal structures of the metal-free and ...
  • 1
  • 2

DSpace software copyright © 2002-2022  LYRASIS
Contact Us | Send Feedback
 

 

Browse

All of BIRDCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CommunityBy Issue DateAuthorsTitlesSubjects

My Account

Login

Descubre

Author
Escribano, B. (13)
Akhmatskaya, E. (7)Cartwright, J.H.E. (6)Sainz-Díaz, C.I. (6)Carrasco, J. (3)Lozano, A. (3)Fernández-Pendás, M. (2)Mujika, J.I. (2)Radivojevic, T. (2)Tuval, I. (2)... másSubjectHybrid Monte Carlo (2)Molecular dynamics (2)accuracy (1)Adaptive integrators (1)Adiabatic Core-Shell model (1)Article (1)barostat (1)constant pressure (1)controlled study (1)Crystal morphology (1)... másFecha2018 (1)2017 (2)2015 (1)2014 (2)2013 (3)2012 (2)2011 (2)

DSpace software copyright © 2002-2022  LYRASIS
Contact Us | Send Feedback