Now showing items 1-20 of 25

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      Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution 

      Alonso, J. L.; Castro, A.; Echenique, P.; Polo, V.; Rubio Secades, Angel; Zueco, D. (IOP Publishing, 2010-08-31)
      We prove that for a combined system of classical and quantum particles, it is possible to describe a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the ...
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      Broadband Dielectric Spectroscopy Study of Biobased Poly(alkylene 2,5-furanoate)s’ Molecular Dynamics 

      Soccio, Michelina; Martínez Tong, Daniel Enrique; Guidotti, Giulia; Robles Hernández, Beatriz; Munari, Andrea; Lotti, Nadia; Alegría Loinaz, Angel María (MDPI, 2020-06-16)
      Abstract Poly(2,5-alkylene furanoate)s are bio-based, smart, and innovative polymers that are considered the most promising materials to replace oil-based plastics. These polymers can be synthesized using ecofriendly ...
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      Characterisation of Exposure to Non-Ionising Electromagnetic Fields in the Spanish INMA Birth Cohort: Study Protocol 

      Gallastegi Bilbao, Mara; Guxens, Mónica; Jiménez Zabala, Ana María; Calvente, Irene; Fernández Andrés, Marta; Birks, Laura; Struchen, Benjamin; Vrijheid, Martine; Estarlich, Marisa; Fernández, Mariana F.; Torrent, Maties; Ballester, Ferrán; Aurrekoetxea Agirre, Juan José; Ibarluzea Maurolagoitia, Jesús María; Guerra Pereda, David; González Estévez, Julián María; Röösli, Martin; Santa Marina, Loreto (Biomed Central, 2016-02-18)
      Background: Analysis of the association between exposure to electromagnetic fields of non-ionising radiation (EMF-NIR) and health in children and adolescents is hindered by the limited availability of data, mainly due to ...
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      Controlling the stereospecific bonding motif of Au-thiolate links 

      Colazzo, Luciano; Mohammed, Mohammed S. G.; Gallardo, Aurelio; Abd El-Fattah, Z. M.; Pomposo Alonso, José Adolfo; Jelinek, Pavel; García de Oteyza, Dimas (Royal Society of Chemistry, 2019-09-07)
      Over the last decades, organosulfur compounds at the interface of noble metals have proved to be extremely versatile systems for both fundamental and applied research. However, the anchoring of thiols to gold remained an ...
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      Dynamics of Confined Short-Chain alkanol in MCM-41 by Dielectric Spectroscopy: Effects of matrix and system Treatments and Filling Factor 

      Bartoš, Josef; Arrese-Igor, Silvia; Švajdlenková, Helena; Kleinová, Angela; Alegría Loinaz, Angel María (MDPI, 2020-03-07)
      The dynamics of n-propanol confined in regular MCM-41 matrix with the pore size Dpore = 40 Å, under various matrix conditioning and sample confining conditions, using broadband dielectric spectroscopy (BDS), is reported. ...
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      Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible 

      Attaccalite, Claudio; Wirtz, Ludger; Marini, Andrea; Rubio Secades, Angel (Nature Publishing Group, 2013-09)
      Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a substrate to grow ...
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      Electron-phonon-driven three-dimensional metallicity in an insulating cuprate 

      Baldini, Edoardo; Sentef, Michael A.; Acharya, Swagata; Brumme, Thomas; Sheveleva, Evgeniia; Lyzwa, Fryderyk; Pomjakushina, Ekaterina; Bernhard, Christian; Van Schilfgaarde, Mark; Carbone, Fabrizio; Rubio Secades, Angel; Weber, Cedric (National Academy of Sciences, 2020-03-24)
      The role of the crystal lattice for the electronic properties of cuprates and other high-temperature superconductors remains controversial despite decades of theoretical and experimental efforts. While the paradigm of ...
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      How Confinement Affects the Nucleation, Crystallization, and Dielectric Relaxation of Poly(butylene succinate) and Poly(butylene adipate) Infiltrated within Nanoporous Alumina Templates 

      Safari, Maryam; Maiz, Jon; Shi, Guangyu; Juanes, Diana; Liu, Guoming; Wang, Dujin; Mijangos, Carmen; Alegría Loinaz, Angel María; Müller Sánchez, Alejandro Jesús (ACS Publications, 2019-10-17)
      This work describes the successful melt infiltration of poly(butylene succinate) (PBS) and poly(butylene adipate) (PBA) within 70 nm diameter anodic aluminum oxide (AAO) templates. The infiltrated samples were characterized ...
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      Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides 

      Barja Martínez, Sara; Refaely Abramson, Sivan; Schuler, Bruno; Qiu, Diana Y.; Pulkin, Artem; Wickenburg, Sebastian; Ryu, Hyejin; Moreno Ugeda, Miguel; Kastl, Christoph; Chen, Christopher; Hwang, Choongyu; Schwartzberg, Adam; Aloni, Shaul; Mo, Sung-Kwan; Ogletree, D. Frank; Crommie, Michael F.; Yazyev, Oleg V.; Louie, Steven G.; Neaton, Jeffrey B.; Weber-Bargioni, Alexander (Nature, 2019-07-29)
      Chalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in ...
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      Light−Matter Response in Nonrelativistic Quantum Electrodynamics 

      Flick, Johannes; Welakuh, Davis M.; Ruggenthaler, Michael; Appel, Heiko; Rubio Secades, Angel (American Chemical Society, 2019-11)
      We derive the full linear-response theory for nonrelativistic quantum electrodynamics in the long wavelength limit and provide a practical framework to solve the resulting equations by using quantum-electrodynamical ...
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      Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers 

      Franco, Ignacio; Rubio Secades, Angel; Brumer, Paul (IOP Publishing, 2013-04)
      We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of trans-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron ...
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      Multiflat Bands and Strong Correlations in Twisted Bilayer BoronNitride: Doping-Induced Correlated Insulator and Superconductor 

      Xian, Lede; Kennes, Dante M.; Tancogne Dejean, Nicolas; Altarelli, Massimo; Rubio Secades, Angel (American Chemical Society, 2019-08)
      Two-dimensional materials, obtained by van der Waals stacking of layers, are fascinating objects of contemporary condensed matter research, exhibiting a variety of new physics. Inspired by the breakthroughs of twisted ...
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      Network dynamics in nanofilled polymers 

      Baeza, Guilhem P; Dessi, Claudia; Costanzo, Salvatore; Zhao, Dan; Gong, Shushan; Alegría Loinaz, Angel María; Colb, Ralph H.; Rubinstein, Michael; Vlassopoulos, Dimitris; Kumar, Sanat K. (Nature Publishing, 2016-04-25)
      It is well accepted that adding nanoparticles (NPs) to polymer melts can result in significant property improvements. Here we focus on the causes of mechanical reinforcement and present rheological measurements on favourably ...
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      Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite system 

      Tancogne Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier; Appel, Heiko; Borca, Carlos H.; Le Breton, Guillaume; Buchholz, Florian; Castro, Alberto; Corni, Stefano; Correa, Alfredo A.; De Giovannini, Umberto; Delgado, Alain; Eich, Florian G.; Flick, Johannes; Gil, Gabriel; Gómez, Adrián; Helbig, Nicole; Hübener, Hannes; Jestädt, René; Jornet Somoza, Joaquim; Larsen, Ask H.; Lebedeva, Irina V.; Lüders, Martin; Lopes Marques, Miguel A.; Ohlmann, Sebastian T.; Pipolo, Silvio; Rampp, Markus; Rozzi, Carlo A.; Strubbe, David A.; Sato, Shunsuke A.; Schäfer, Christian; Theophilou, Iris; Welden, Alicia; Rubio Secades, Angel (American Institute of Physics, 2020)
      Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging ...
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      One-dimensional flat bands in twisted bilayer germanium selenide 

      Kennes, Dante M.; Xian, Lede; Claassen, M.; Rubio Secades, Angel (Nature Publishing, 2020-02-28)
      Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions ...
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      Poly(3,4-ethylenedioxythiophene) (PEDOT) Derivatives: Innovative Conductive Polymers for Bioelectronics 

      Mantione, Daniele; Del Agua López, Isabel; Sánchez Sánchez, Ana; Mecerreyes Molero, David (MDPI, 2017-08)
      Poly(3,4-ethylenedioxythiophene)s are the conducting polymers (CP) with the biggest prospects in the field of bioelectronics due to their combination of characteristics (conductivity, stability, transparency and ...
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      Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions 

      Riss, Alexander; Richter, Marcus; Pérez Paz, Alejandro; Wang, Xiao-Ye; Raju, Rajesh; He, Yuanqin; Ducke, Jacob; Corral, Eduardo; Wuttke, Michael; Seufert, Knud; Garnica, Manuela; Rubio Secades, Angel; Barth, Johannes V.; Narita, Akimitsu; Muellen, Klaus; Berger, Reinhard; Feng, Xinliang; Palma, Carlos Andres; Auwaerter, Willi (Nature Publishing, 2020-03-20)
      The vast potential of organic materials for electronic, optoelectronic and spintronic devices entails substantial interest in the fabrication of -conjugated systems with tailored functionality directly at insulating ...
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      Real space manifestations of coherent screening in atomic scale Kondo lattices 

      Moro Lagares, María; Korytár, Richard; Piantek, Marten; Robles Rodríguez, Roberto; Lorente Palacios, Nicolás; Pascual Chico, José Ignacio; Ibarra García, Manuel Ricardo; Serrate Donoso, David (Nature Publishing, 2019-06-17)
      The interaction among magnetic moments screened by conduction electrons drives quantum phase transitions between magnetically ordered and heavy-fermion ground states. Here, starting from isolated magnetic impurities in the ...
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      Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems 

      Jornet Somoza, Joaquim; Lebedeva, Irina V. (American Chemical Society, 2019-06)
      Photoactive systems are characterized by their capacity to absorb the energy of light and transform it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex ...
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      Relevance of the Quadratic Diamagnetic and Self-Polarization Terms in Cavity Quantum Electrodynamics 

      Schaf̈er, Christian; Ruggenthaler, Michael; Rokaj, Vasil; Rubio Secades, Angel (American Chemical Society, 2020-04-15)
      Experiments at the interface of quantum optics and chemistry have revealed that strong coupling between light and matter can substantially modify the chemical and physical properties of molecules and solids. While the ...