Exploració SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity per data d'edició

Ara es mostren els items 1-20 de 398

    • Van der Waals five-body size-energy universality 

      Stipanovic, P.; Vranješ Markic, Leandra; Boronat Medico, Jordi (Nature, 2022-12-01)
      Article
      Accés obert
      A universal relationship between scaled size and scaled energy is explored in five-body self-bound quantum systems. The ground-state binding energy and structure properties are obtained by means of the diffusion Monte Carlo ...

    • Modeling and simulation of lipid membranes 

      Martí Rabassa, Jordi; Calero, Carles (Multidisciplinary Digital Publishing Institute (MDPI), 2022-08-03)
      Llibre
      Accés obert

    • Scale-free behavioral cascades and effective leadership in schooling fish 

      Múgica Gallart, Julia; Torrents Monegal, Jordi; Cristin, Javier; Puy Contreras, Andreu; Miguel Lopez, M. Del Carmen; Pastor Satorras, Romualdo (Nature, 2022-06-24)
      Article
      Accés obert
      Behavioral contagion and the presence of behavioral cascades are natural features in groups of animals showing collective motion, such as schooling fish or grazing herbivores. Here we study empirical behavioral cascades ...

    • A facile approach to tailor electrocatalytic properties of MnO2 through tuning phase transition, surface morphology and band structure 

      Zhou, Yingze; Zhou, Zizhen; Hu, Long; Tian, Ruoming; Wang, Yuan; Arandiyan, Hamidreza; Chen, Fandi; Li, Mengyao; Wan, Tao; Han, Zhaojun; Ma, Zhipeng; Lu, Xunyu; Cazorla Silva, Claudio; Wu, Tom; Chu, Dewei (Elsevier, 2022-06-15)
      Article
      Accés obert
      The 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, ...

    • Mixtures of dipolar gases in two dimensions: a quantum Monte Carlo study 

      Pradas Rodriguez, Sergi; Boronat Medico, Jordi (2022-06-01)
      Article
      Accés obert
      We studied the miscibility of two dipolar quantum gases in the limit of zero tempera-ture. The system under study is composed of a mixture of two Bose gases with dominant dipolarinteraction in a two-dimensional harmonic ...

    • Modeling and simulation of lipid membranes 

      Martí Rabassa, Jordi; Calero, Carles (Multidisciplinary Digital Publishing Institute (MDPI), 2022-05-25)
      Article
      Accés obert
      Cell membranes separate the interior of cells and the exterior environment, providing protection, controlling the passage of substances, and governing the interaction with other biomolecules and signalling processes. They ...

    • Nucleation of helium in liquid lithium at 843 K and high pressures 

      Martí Rabassa, Jordi; Mazzanti Castrillejo, Fernando Pablo; Astrakharchik, Grigori; Batet Miracle, Lluís; Portos-Amill, Laura; Pedreño, Borja (Multidisciplinary Digital Publishing Institute (MDPI), 2022-04-13)
      Article
      Accés obert
      Fusion energy stands out as a promising alternative for a future decarbonised energy system. In order to be sustainable, future fusion nuclear reactors will have to produce their own tritium. In the so-called breeding ...

    • Boosting moisture induced electricity generation from graphene oxide through engineering oxygen-based functional groups 

      Zhu, Renbo; Zhu, Yanzhe; Chen, Fandi; Patterson, Robert; Zhou, Yingze; Wan, Tao; Hu, Long; Wu, Tom; Joshi, Rakesh; Li, Mengyao; Cazorla Silva, Claudio; Lu, Yuerui; Han, Zhaojun; Chu, Dewei (2022-04-01)
      Article
      Accés obert
      Harvesting energy from ubiquitous moisture is attracting growing interest for directly powering electronic devices. However, it is still challenging to fabricate high-performing moisture-electric generators (MEGs) with ...

    • In silico drug design of benzothiadiazine derivatives interacting with phospholipid cell membranes 

      Hu, Zheyao; Martí Rabassa, Jordi (Multidisciplinary Digital Publishing Institute (MDPI), 2022-03-17)
      Article
      Accés obert
      The use of drugs derived from benzothiadiazine, a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension, low blood sugar or the human immunodeficiency virus, among ...

    • The origin of the period-2T/7 quasi-breathing in disk-shaped Gross-Pitaevskii breathers 

      Torrents Monegal, Jordi; Dunjko, Vedran; Gonchenko5, Marina; Astrakharchik, Grigori; Olshanii, Maxim (2022-03-14)
      Article
      Accés obert
      We address the origins of the quasi-periodic breathing observed in [Phys. Rev.\ X vol. 9, 021035 (2019)] in disk-shaped harmonically trapped two-dimensional Bose condensates, where the quasi-period Tquasi-breathing~~2T/7 ...

    • Supersolidity in the second layer of para-H2 adsorbed on graphite 

      Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (American Physical Society (APS), 2022-03-03)
      Article
      Accés restringit per política de l'editorial
      We calculated the phase diagram of the second layer of para-H2 adsorbed on graphite using quantum Monte Carlo methods. The second layer shows an incommensurate triangular crystal structure. By using a symmetric wave function, ...

    • Ultradilute quantum liquid of dipolar atoms in a bilayer 

      Guijarro Gámez, Grecia; Astrakharchik, Grigori; Boronat Medico, Jordi (American Institute of Physics (AIP), 2022-02-11)
      Article
      Accés obert
      We show that ultradilute quantum liquids can be formed with ultracold bosonic dipolar atoms in a bilayer geometry. Contrary to previous realizations of ultradilute liquids, there is no need for stabilizing the system with ...

    • Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes 

      Lu, Huixia; Martí Rabassa, Jordi (2022-02-07)
      Article
      Accés restringit per política de l'editorial
      KRas proteins are the largest family of mutated Ras isoforms, participating in a wide variety of cancers. Due to their importance, large effort is being carried out on drug development by small-molecule inhibitors. However, ...

    • Computer simulation study of ion-water and water-water hydrogen bonds in sulfuric acid solutions at low temperatures 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2022-02-01)
      Article
      Accés obert
      Molecular dynamics simulations of sulfuric acid solutions at several temperatures (230, 250, 273 and 298 K) and concentrations (10, 20, 30 and 40 wt%) have been carried out. The dissociation of the acid has been explicitly ...

    • Electroluminescent solar cells based on CsPbI3 perovskite quantum dots 

      Wang, Yao; Duan, Chenghao; Zhang, Xuliang; Sun, Jianguo; Ling, Xufeng; Shi, Junwei; Hu, Long; Zhou, Zizhen; Wu, Xianxin; Cazorla Silva, Claudio; Chu, Dewei; Wu, Tom (2022-02)
      Article
      Accés obert
      All-inorganic CsPbX3 (X = Cl, Br, I, or mixed halides) perovskite quantum dots (QDs) exhibit tunable optical bandgaps and narrow emission peaks, which have received worldwide interest in the field of both photovoltaics ...

    • Quantum dot passivation of halide perovskite films with reduced defects, suppressed phase segregation, and enhanced stability 

      Hu, Long; Duan, Leiping; Yao, Yuchen; Chen, Weijian; Zhou, Zizhen; Cazorla Silva, Claudio; Guan, Xinwei; Wan, Tao; Wu, Shunqi; Cheong, Soshan; Tilley, Richard D.; Chu, Dewei; Wu, Tom (Wiley, 2022-01)
      Article
      Accés obert
      Structural defects are ubiquitous for polycrystalline perovskite films, compromising device performance and stability. Herein, a universal method is developed to overcome this issue by incorporating halide perovskite quantum ...

    • A phosphonated poly(ethylenedioxythiophene) derivative with low oxidation Potential for energy-efficient bioelectronic devices 

      Hopkins, Jonathan; Fidanovski, Kristina; Travaglini, Lorenzo; Ta, Daniel; Hook, James; Wagner, Pawel; Wagner, Klaudia; Lauto, Antonio; Cazorla Silva, Claudio; Officer, David; Mawad, Damia (American Chemical Society, 2021-12-28)
      Article
      Accés obert
      Organic 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. ...

    • Role of oxygen vacancy ordering and channel formation in tuning intercalation pseudocapacitance in Mo single-ion-implanted CeO2–x nanoflakes 

      Zheng, Xiaoran; Mofarah, Sajjad S.; Cen, Alan; Cazorla Silva, Claudio; Haque, Enamul; Chen, Ewing Y.; Atanacio, Armand J.; Manohar, Madhura; Vutukuri, Corey; Abraham, Joel Luke; Koshy, Pramod; Sorrell, Charles C. (2021-12-22)
      Article
      Accés obert
      Metal oxide pseudocapacitors are limited by low electrical and ionic conductivities. The present work integrates defect engineering and architectural design to exhibit, for the first time, intercalation pseudocapacitance ...

    • Enhanced ferroelectric and piezoelectric properties of BCT-BZT at the morphotropic phase boundary driven by the coexistence of phases with different symmetries 

      Dash, Smaranika; Pradhan, Dhiren K.; Kumari, Shalini; Ravikant, Ravikant; Rahaman, Mijanur; Cazorla Silva, Claudio; Kumar, Ashok; Brajesh, Kumar; Thomas, Reji; Rack, Philip D. (American Physical Society (APS), 2021-12-16)
      Article
      Accés obert
      The discovery of lead-free piezoelectric materials is crucial for future information and energy storage applications. Enhanced piezoelectric and other physical properties are commonly observed near the morphotropic phase ...

    • High-conductive protonated layered oxides from H2O vapor-annealed brownmillerites 

      Hu, Songbai; Zhu, Yuanmin; Han, Wenqiao; Li, Xiaowen; Ji, Yanjiang; Ye, Mao; Jin, Cai; Liu, Qi; Hu, Sixia; Wang, Jiaou; Wang, Junling; He, Jiaqing; Cazorla Silva, Claudio; Chen, Lang (2021-12-02)
      Article
      Accés obert
      Protonated 3d transition-metal oxides often display low electronic conduction, which hampers their application in electric, magnetic, thermoelectric, and catalytic fields. Electronic conduction can be enhanced by co-inserting ...