Exploració per altres contribucions "Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity"
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1H nuclear spin relaxation of liquid water from molecular dynamics simulations
(2015-01-13)
Article
Accés restringit per política de l'editorialWe have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution ... -
4He adsorbed outside a single carbon nanotube
(2012-10-08)
Article
Accés obertThe phase diagrams of 4He adsorbed on the external surfaces of single armchair carbon nanotubes with radii in the range 3.42–10.85 Å are calculated using the diffusion Monte Carlo method. For nanotubes narrower than a ... -
A comparative molecular dynamics study of sulfuric and methanesulfonic acids
(2016-12-01)
Article
Accés obertThe molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, ... -
A continuous mixture of two different dimers in liquid water
(2014-01-01)
Article
Accés restringit per política de l'editorialIt is hitherto thought that liquid water is composed of tetrahedrally coordinated molecules with an asymmetric interaction of the central molecule with neighboring molecules. Kuhne et al., Nat. Commun., 2013, 4, 1450 ... -
A facile approach to tailor electrocatalytic properties of MnO2 through tuning phase transition, surface morphology and band structure
(Elsevier, 2022-06-15)
Article
Accés obertThe structural and electronic properties of MnO2 based electrocatalysts are key factors determining their electrochemical performance. To date, it is still challenging to synergistically tune the crystal structure, morphology, ... -
A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids
(2009)
Article
Accés restringit per política de l'editorialThe interaction of polyaniline with alkylsulfonate dopants have been investigated at the atomic level using quantum mechanical methods. Calculations have been performed on complexes formed by dopant molecules with an alkyl ... -
A phosphonated poly(ethylenedioxythiophene) derivative with low oxidation Potential for energy-efficient bioelectronic devices
(American Chemical Society, 2021-12-28)
Article
Accés obertOrganic electrochemical transistors (OECTs) for bioelectronic applications require the design of conjugated polymers that are stable in aqueous environments and afford high energy efficiency and good performance in OECTs. ... -
A polarizable ion model for the structure of molten CuI
(2011-01-24)
Article
Accés obertThe results are reported of the molecular dynamics simulations of the coherent static structure factor of molten CuI at 938 K using a polarizable ion model. This model is based on a rigid ion potential to which the many ... -
A well-tempered metadynamics study on free energy landscapes of melatonin bound to DMPC-cholesterol bilayers
(2019)
Text en actes de congrés
Accés restringit per política de l'editorialSmall molecules, such as melatonin (MEL, C 13 H 16 N 2 O 2 ),are essential compo- nents in biological environments. MEL’s main applications are: (1) helping to control brain function; (2) immunotherapeutic potential in ... -
Ab initio description of oxygen vacancies in epitaxially strained SrTiO 3 at finite temperatures
(Nature, 2021-06-01)
Article
Accés obertEpitaxially grown SrTiO3 (STO) thin films are material enablers for a number of critical energy-conversion and information-storage technologies like electrochemical electrode coatings, solid oxide fuel cells and random ... -
Activity driven modeling of time varying networks
(2012-06-25)
Article
Accés restringit per política de l'editorialNetwork modeling plays a critical role in identifying statistical regularities and structural principles common to many systems. The large majority of recent modeling approaches are connectivity driven. The structural ... -
Aging and percolation dynamics in a Non-Poissonian temporal network model
(2016-08-24)
Article
Accés obertWe present an exhaustive mathematical analysis of the recently proposed Non-Poissonian Activity Driven (NoPAD) model [Moinet et al., Phys. Rev. Lett. 114, 108701 (2015)], a temporal network model incorporating the empirically ... -
Aging in language dynamics
(2011-02-17)
Article
Accés obertHuman languages evolve continuously, and a puzzling problem is how to reconcile the apparent robustness of most of the deep linguistic structures we use with the evidence that they undergo possibly slow, yet ceaseless, ... -
Amplitude death and restoration in networks of oscillators with random-walk diffusion
(2021-01-26)
Article
Accés obertSystems composed of reactive particles diffusing in a network display emergent dynamics. While Fick’s diffusion can lead to Turing patterns, other diffusion schemes might display more complex phenomena. Here we study the ... -
Andreev-Bashkin effect in superfluid cold gases mixtures
(2017-12-05)
Article
Accés obert© 2017 The Author(s). Published by IOP Publishing Ltd on behalf of Deutsche Physikalische Gesellschaft. We study a mixture of two superfluids with density-density and current-current (Andreev-Bashkin) interspecies interactions. ... -
Aqueous electrolytes confined within functionalized silica nanopores
(2011-09-09)
Article
Accés obertMolecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a “bulk-like” reservoir. Two types of ... -
Aqueous halide potentials from force matching of Car-Parrinello data
(Elsevier, 2012-02-15)
Article
Accés restringit per política de l'editorialRecently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ... -
Atomic data mining numerical methods, source code SQlite with Python
(2013-02-27)
Article
Accés restringit per política de l'editorialThis paper introduces a recently published Python data mining book (chapters, topics, samples of Python source code written by its authors) to be used in data mining via world wide web and any specific database in several ... -
Atomic monolayer deposition on the surface of nanotube mechanical resonators
(2014-05-14)
Article
Accés obertWe study monolayers of noble gas atoms (Xe, Kr, Ar, and Ne) deposited on individual ultraclean suspended nanotubes. For this, we record the resonance frequency of the mechanical motion of the nanotube, since it provides a ... -
Beam focalization in reflection from flat dielectric subwavelength gratings
(2014-10-15)
Article
Accés restringit per política de l'editorialWe experimentally demonstrate the recently predicted effect of near-field focusing for light beams from flat dielectric subwavelength gratings (SWGs). This SWGs were designed for visible light 532 nm and fabricated by ...
