المؤلفون: Peter Bøggild, José M. Caridad, Christoph Stampfer, Gaetano Calogero, Nick Rübner Papior, Mads Brandbyge

المصدر: Nature Communications, Vol 8, Iss 1, Pp 1-12 (2017)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/6d58cd6a98f94390a80f66aba29a4aab

المؤلفون: Sofia Sanz Wuhl, Nick Rübner Papior, Géza Giedke, Daniel Sánchez-Portal, Mads Brandbyge, Thomas Frederiksen

مصطلحات موضوعية: Condensed Matter - Mesoscale and Nanoscale Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), FOS: Physical sciences, General Materials Science, Condensed Matter Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf95d26ba13347d52161555b508622a5
http://arxiv.org/abs/2302.04821

المؤلفون: Alireza Z. Moshfegh, Azar Ostovan, Mansour Zahedi, Nick Rübner Papior

المصدر: Ostovan, A, Papior, N R, Zahedi, M & Moshfegh, A Z 2020, ' Towards developing efficient metalloporphyrin-based hybrid photocatalysts for CO 2 reduction; an ab initio study ', Physical Chemistry Chemical Physics, vol. 22, no. 40, pp. 23128-23140 . https://doi.org/10.1039/d0cp03279d

مصطلحات موضوعية: Materials science, Absorption spectroscopy, Exciton, Ab initio, General Physics and Astronomy, Electron donor, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, Adsorption, chemistry, Photocatalysis, Thiophene, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d34d69275863dd4b7fcd11a1f7c06d57
https://doi.org/10.1039/d0cp03279d

المؤلفون: Alexander Smogunov, Dongzhe Li, Jonas L. Bertelsen, Mads Brandbyge, Nick Rübner Papior

المساهمون: Department of Physics [Konstanz], University of Konstanz, Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Danmarks Tekniske Universitet = Technical University of Denmark (DTU), Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)

المصدر: Physical Review Research
Physical Review Research, American Physical Society, 2021, 3, ⟨10.1103/physrevresearch.3.033017⟩
Physical Review Research, 2021, 3, ⟨10.1103/physrevresearch.3.033017⟩
Li, D, Bertelsen, J L, Papior, N, Smogunov, A & Brandbyge, M 2021, ' Surface states and related quantum interference in ab initio electron transport ', Physical Review Research, vol. 3, no. 3, 033017 . https://doi.org/10.1103/PhysRevResearch.3.033017

مصطلحات موضوعية: Physics, Condensed matter physics, Condensed Matter - Mesoscale and Nanoscale Physics, Drop (liquid), Ab initio, Conductance, Non-equilibrium thermodynamics, FOS: Physical sciences, Fermi energy, 02 engineering and technology, 021001 nanoscience & nanotechnology, Coupling (probability), 01 natural sciences, Electron transport chain, 0103 physical sciences, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], 010306 general physics, 0210 nano-technology, Surface states

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::548b608fd3798a850b245a332f7c5c20
https://hal.archives-ouvertes.fr/hal-03374686/document

المؤلفون: Rafi Ullah, Georg Huhs, Emanuele Bosoni, Volker Blum, Alberto García, Pablo Ordejón, Emilio Artacho, Andrei Postnikov, Irina V. Lebedeva, Fabiano Corsetti, Richard Korytár, Miguel Pruneda, Ramón Cuadrado, Vladimir Dikan, Roberto Robles, Pablo García-Fernández, Jaime Ferrer, Mads Brandbyge, Javier Junquera, Jorge Cerdá, José M. Soler, Pedro Brandimarte, Nick Rübner Papior, Lin Lin, Victor Yu, Stephan Mohr, Sandra García, Sergio Illera, Peter Koval, Víctor M. García-Suárez, Arsalan Akhtar, Yann Pouillon, Pablo López-Tarifa, Sara G. Mayo, Julian D. Gale, Daniel Sánchez-Portal

المساهمون: Barcelona Supercomputing Center, Facultad de Ciencias y Tecnologías Químicas de Ciudad Real (UCLM), Institut Català de Nanociència i Nanotecnologia (ICN2), Universitat Autònoma de Barcelona (UAB), Catalan Institute of Nanoscience and Nanotechnology (ICN2), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC)-Barcelona Institute of Science and Technology (BIST), Department of Earth Sciences [Cambridge, UK], University of Cambridge [UK] (CAM), Duke University [Durham], Institut de Ciència de Materials de Barcelona (ICMAB), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Donostia International Physics Center (DIPC), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), Center for Nanostructured Graphene, Instituto Ciencias del Mar, CICNanoGUNE, University of Oviedo, Nanochemistry Research Institute, Curtin University [Perth], Planning and Transport Research Centre (PATREC)-Planning and Transport Research Centre (PATREC), Universidad de Cantabria [Santander], Universidad de Oviedo [Oviedo], Institut des Biomolécules Max Mousseron [Pôle Chimie Balard] (IBMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Barcelona Supercomputing Center - Centro Nacional de Supercomputacion (BSC - CNS), Department of Applied Mathematics and Institute of Theoretical Computer Science (Charles University), Charles University [Prague] (CU), CIC NanoGUNE BRTA, Shanghai Inst Biol Sci, Inst Plant Physiol & Ecol, Natl Key Lab Plant Mol Genet, Chinese Academy of Sciences [Beijing] (CAS), Ecole Polytechnique Fédérale de Lausanne (EPFL), Universidad Autonoma de Madrid (UAM), University of Basel (Unibas), Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes (LCP-A2MC), Université de Lorraine (UL), ICN2 - Institut Catala de Nanociencia i Nanotecnologia (ICN2), Centro Mixto CSIC-UPV/EHU, Donostia International Physics Center - DIPC (SPAIN), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU)-University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Ministerio de Economía y Competitividad (España), Agencia Estatal de Investigación (España), Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya, European Commission, Universidad del País Vasco, Eusko Jaurlaritza, National Science Foundation (US), Universidad de Cantabria, Simune Atomistics

المصدر: Recercat. Dipósit de la Recerca de Catalunya
instname
The Journal of Chemical Physics
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204108. ⟨10.1063/5.0005077⟩
Digital.CSIC. Repositorio Institucional del CSIC
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
J. Chem. Phys. 152, 204108 (2020)
UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
RUO. Repositorio Institucional de la Universidad de Oviedo
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
García, A, Papior, N R, Akhtar, A, Artacho, E, Blum, V, Bosoni, E, Brandimarte, P, Brandbyge, M, Cerdá, J I, Corsetti, F, Cuadrado, R, Dikan, V, Ferrer, J, Gale, J, García-Fernández, P, García-Suárez, V M, García, S, Huhs, G, Illera, S, Korytár, R, Koval, P, Lebedeva, I, Lin, L, López-Tarifa, P, Mayo, S G, Mohr, S, Ordejón, P, Postnikov, A, Pouillon, Y, Pruneda, M, Robles, R, Sánchez-Portal, D, Soler, J M, Ullah, R, Yu, V W & Junquera, J 2020, ' Siesta: Recent developments and applications ', Journal of Chemical Physics, vol. 152, no. 20, 204108 . https://doi.org/10.1063/5.0005077

مصطلحات موضوعية: Scheme (programming language), Interface (Java), Computer science, Wannier functions, [PHYS.MPHY]Physics [physics]/Mathematical Physics [math-ph], Interoperability, FOS: Physical sciences, General Physics and Astronomy, Molecular dynamics, 010402 general chemistry, computer.software_genre, 01 natural sciences, Electronic Structure Software, Computational science, Informàtica::Aplicacions de la informàtica [Àrees temàtiques de la UPC], Ab initio electronic structure calculations, Matrix analytic methods, 0103 physical sciences, Spin-orbit interactions, Plug-in, Dinàmica molecular, Multiscale methods, Charge density, Density functional theory (DFT)+U, Physical and Theoretical Chemistry, SIESTA (computer program), Electronic Structure Library, computer.programming_language, Ballistic electron transport, Condensed Matter - Materials Science, Mathematical models, 010304 chemical physics, SIESTA, Electron transport, Hybrid density functional calculations, Materials Science (cond-mat.mtrl-sci), Models matemàtics, Computational Physics (physics.comp-ph), Grid, Supercomputer, Pseudopotential method, PSeudopotential Markup Language, 0104 chemical sciences, Time dependent density functional theory, Workflow, Density functional theory, High performance computing, Physics - Computational Physics, computer

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a00924d7ef2c92eb2fbe94ad16c1f7a1
http://hdl.handle.net/2072/441541

المؤلفون: Gaetano Calogero, Nick Rübner Papior, Francesc Viñes, Isaac Alcón, Mads Brandbyge, Pablo Gamallo

المساهمون: Alexander von Humboldt Foundation, Ministerio de Ciencia, Innovación y Universidades (España), Ministerio de Economía y Competitividad (España), Danish National Research Foundation, Generalitat de Catalunya

المصدر: Alcón, I, Papior, N, Calogero, G, Viñes, F, Gamallo, P & Brandbyge, M 2021, ' Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride ', Journal of Physical Chemistry Letters, vol. 12, pp. 11220-11227 . https://doi.org/10.1021/acs.jpclett.1c03166
Dipòsit Digital de la UB
Universidad de Barcelona
Digital.CSIC. Repositorio Institucional del CSIC
instname

مصطلحات موضوعية: Synthesised, Materials science, Nanostructure, Electronics system, Grafè, Graphyne, chemistry.chemical_element, Nanotechnology, Via-first, π-conjugated polymer, Charge transport, law.invention, chemistry.chemical_compound, Atomic orbital, Two dimensional materials, law, General Materials Science, Physical and Theoretical Chemistry, chemistry.chemical_classification, Nano-structured, Graphene, Electron transport, Band structure, Nanostructured materials, Polymer, Orbitals, Electron transport chain, Hydrocarbons, chemistry, Acetylene, Nanoelectronics, Carbon allotropes, Hidrocarburs, Materials nanoestructurats, Transport mechanism, Carbon

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::938feb0437a86e22b378206f2e4e2038
https://orbit.dtu.dk/en/publications/0425cd29-4402-49a4-b997-d047e4942f7c

المؤلفون: Thomas Ruh, M. Lüders, William P. Huhn, Arash A. Mostofi, Alan O'Cais, Emine Kucukbenli, David Lopez-Duran, Volker Blum, Nick Rübner Papior, Yingzhou Li, Alfio Lazzaro, Micael J. T. Oliveira, Luigi Genovese, Yann Pouillon, Mike C. Payne, Stephan Mohr, Pablo López-Tarifa, Alberto García, Dominic J. Tildesley, Fabiano Corsetti, Marc Torrent, Georg Huhs, Víctor M. García-Suárez, Alin M. Elena, Nicolas Tancogne-Dejean, Miguel A. L. Marques, Damien Caliste, José M. Soler, Victor Yu, David A. Strubbe, Ask Hjorth Larsen, Sebastian Kokott, Daniel G. A. Smith, Emilio Artacho, Stefano de Gironcoli, Irina V. Lebedeva, J. Minár

المساهمون: European Commission, National Science Foundation (US), Engineering and Physical Sciences Research Council (UK), Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Ministerio de Economía y Competitividad (España), European Cooperation in Science and Technology, Barcelona Supercomputing Center, Artacho, Emilio [0000-0001-9357-1547], Payne, Michael [0000-0002-5250-8549], Apollo - University of Cambridge Repository

المصدر: The Journal of chemical physics, vol 153, iss 2
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
Digital.CSIC. Repositorio Institucional del CSIC
instname
The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901

مصطلحات موضوعية: computational condensed-matter physics, Computer science, General Physics and Astronomy, simulation software, computer.software_genre, DFT, 01 natural sciences, 09 Engineering, Software, Engineering, plane-wave, Computational science and engineering, implementation, media_common, AB-INITIO, Condensed Matter - Materials Science, 02 Physical Sciences, 010304 chemical physics, tool, Computational Physics (physics.comp-ph), cond-mat.mtrl-sci, Networking and Information Technology R&D, Open-source libraries, Physical Sciences, CECAM (the European Centre for Atomic and Molecular Calculations), Electronic Structure Library (ESL), Modular software, 03 Chemical Sciences, Physics - Computational Physics, media_common.quotation_subject, FOS: Physical sciences, Settore FIS/03 - Fisica della Materia, electronic structure methods, 0103 physical sciences, Open source library, Code (cryptography), ddc:530, Physical and Theoretical Chemistry, density-functional theory, 010306 general physics, long-range interactions, Informàtica::Arquitectura de computadors [Àrees temàtiques de la UPC], density functional theory, Software engineering, Chemical Physics, business.industry, exchange, Materials Science (cond-mat.mtrl-sci), package, Modular design, Modular programming, Computer hardware architecture, software scientifico, Interdependence, physics.comp-ph, Paradigm shift, Chemical Sciences, Compiler, Enginyeria de programari, business, computer, Coding (social sciences)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9635265d7c0d656f7a77c98f694a2339
https://escholarship.org/uc/item/7m5193tm

المؤلفون: Susanne Leitherer, Jing-Tao Lü, Nick Rübner Papior, Mads Brandbyge

المصدر: Lü, J-T, Leitherer, S, Papior, N R & Brandbyge, M 2020, ' Ab initio current-induced molecular dynamics ', Physical Review B (Condensed Matter and Materials Physics), vol. 101, no. 20, 201406 .

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Current (mathematics), Condensed Matter - Mesoscale and Nanoscale Physics, Anharmonicity, Ab initio, FOS: Physical sciences, Non-equilibrium thermodynamics, Semiclassical physics, 02 engineering and technology, 021001 nanoscience & nanotechnology, Space (mathematics), 01 natural sciences, Molecular dynamics, Physics - Chemical Physics, Quantum mechanics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), 0103 physical sciences, Density functional theory, 010306 general physics, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4f34089611bcfdc2d3e7d254df176a5
https://doi.org/10.1103/physrevb.101.201406

المؤلفون: Antti-Pekka Jauho, Mads Brandbyge, Gaetano Calogero, Isaac Alcón, Nick Rübner Papior

المصدر: Calogero, G, Alcón, I, Papior, N R, Jauho, A-P & Brandbyge, M 2019, ' Quantum Interference Engineering of Nanoporous Graphene for Carbon Nanocircuitry ', Journal of the American Chemical Society, vol. 141, no. 33, pp. 13081-13088 . https://doi.org/10.1021/jacs.9b04649

مصطلحات موضوعية: FOS: Physical sciences, Nanotechnology, Electron, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, law.invention, Colloid and Surface Chemistry, Nanocircuitry, law, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Quantum, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Quantum Physics, Condensed Matter - Mesoscale and Nanoscale Physics, Graphene, Chemistry, Nanoporous, Materials Science (cond-mat.mtrl-sci), General Chemistry, Computational Physics (physics.comp-ph), 0104 chemical sciences, Nanoelectronics, Covalent bond, Quantum Physics (quant-ph), Physics - Computational Physics, Graphene nanoribbons

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50384e83007db55ebf6d11b3573de771
http://arxiv.org/abs/1908.03933

المؤلفون: Susanne Leitherer, Nick Rübner Papior, Mads Brandbyge

المصدر: Leitherer, S, Papior, N R & Brandbyge, M 2019, ' Current-induced atomic forces in gated graphene nanoconstrictions ', Physical Review B, vol. 100, no. 3, 035415 . https://doi.org/10.1103/PhysRevB.100.035415

مصطلحات موضوعية: Work (thermodynamics), Materials science, Condensed Matter - Mesoscale and Nanoscale Physics, Condensed matter physics, Graphene, FOS: Physical sciences, 02 engineering and technology, Condensed Matter::Mesoscopic Systems and Quantum Hall Effect, 021001 nanoscience & nanotechnology, 01 natural sciences, law.invention, law, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), 0103 physical sciences, Density functional theory, Current (fluid), 010306 general physics, 0210 nano-technology, Graphene nanoribbons, Voltage drop, Electronic density, Voltage

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c9766a1defbebe6e70624b449850c4a
https://doi.org/10.1103/physrevb.100.035415

المؤلفون: Mads Brandbyge, Kåre Wedel Jacobsen, Jesper Toft Falkenberg, Nick Rübner Papior, Antti-Pekka Jauho, Peter Bøggild

المصدر: Jacobsen, K W, Falkenberg, J T, Papior, N R, Bøggild, P, Jauho, A-P & Brandbyge, M 2016, ' All-graphene edge contacts : Electrical resistance of graphene T-junctions ', Carbon, vol. 101, pp. 101-106 . https://doi.org/10.1016/j.carbon.2016.01.084
Carbon

مصطلحات موضوعية: Range (particle radiation), Materials science, Condensed Matter - Mesoscale and Nanoscale Physics, Condensed matter physics, Graphene, Binding energy, Contact resistance, FOS: Physical sciences, Nanotechnology, 02 engineering and technology, General Chemistry, Edge (geometry), 021001 nanoscience & nanotechnology, 01 natural sciences, Atomic units, law.invention, Electrical resistance and conductance, law, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), 0103 physical sciences, General Materials Science, 010306 general physics, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f401bd4cd96d524e0a8c480e98270aeb
https://doi.org/10.1016/j.carbon.2016.01.084

المؤلفون: Mads Brandbyge, Susanne Leitherer, Nick Rübner Papior, Gaetano Calogero

المصدر: Physical Review B
Papior, N R, Calogero, G, Leitherer, S & Brandbyge, M 2019, ' Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations ', Physical Review B, vol. 100, no. 19, 195417 . https://doi.org/10.1103/physrevb.100.195417

مصطلحات موضوعية: Physics, Condensed Matter - Mesoscale and Nanoscale Physics, Graphene, Non-equilibrium thermodynamics, FOS: Physical sciences, 02 engineering and technology, Electronic structure, Computational Physics (physics.comp-ph), 021001 nanoscience & nanotechnology, 01 natural sciences, Computational physics, law.invention, Point contact, Formalism (philosophy of mathematics), law, 0103 physical sciences, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Periodic boundary conditions, Physics::Chemical Physics, 010306 general physics, 0210 nano-technology, Spurious relationship, Physics - Computational Physics, Voltage

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94733a755d2d0122c62db1b6e2e5382c

المؤلفون: Thomas Frederiksen, Aran Garcia-Lekue, Gaetano Calogero, Mads Brandbyge, Nick Rübner Papior, Bernhard Kretz

المصدر: Calogero, G, Papior, N R, Kretz, B, Garcia-Lekue, A, Frederiksen, T & Brandbyge, M 2019, ' Electron transport in nanoporous graphene: Probing the Talbot effect ', Nano Letters, vol. 19, no. 1, pp. 576-581 . https://doi.org/10.1021/acs.nanolett.8b04616

مصطلحات موضوعية: Diffraction, Materials science, Bioengineering, 02 engineering and technology, law.invention, Scanning probe microscopy, law, Talbot effect, Multiscale modeling, General Materials Science, Electronic band structure, Talbot interference, business.industry, Graphene, Nanoporous, Electron transport, Mechanical Engineering, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Nanoporous graphene, Optoelectronics, Scanning tunneling microscope, 0210 nano-technology, business, Graphene nanoribbons

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe33e9d998df4cbaaa6185370b46ce25
https://pubmed.ncbi.nlm.nih.gov/30539639

المؤلفون: Gaetano Calogero, Nick Rübner Papior, Matthew Helmi Leth Larsen, Mohammad Koleini, Mads Brandbyge

المصدر: Calogero, G, Papior, N R, Koleini, M, Larsen, M H L & Brandbyge, M 2019, ' Multi-scale approach to first-principles electron transport beyond 100 nm ', Nanoscale, vol. 11, no. 13, pp. 6153-6164 . https://doi.org/10.1039/c9nr00866g

مصطلحات موضوعية: Current (mathematics), Scale (ratio), FOS: Physical sciences, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, law.invention, law, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), General Materials Science, Point (geometry), Electronics, Physics, Condensed Matter - Mesoscale and Nanoscale Physics, Graphene, Nanoporous, business.industry, Computational Physics (physics.comp-ph), 021001 nanoscience & nanotechnology, 0104 chemical sciences, Optoelectronics, Density functional theory, Scanning tunneling microscope, 0210 nano-technology, business, Physics - Computational Physics

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3f06340c90988a8a710bb5b7295cf0c

المؤلفون: Nick Rübner Papior, Aran Garcia-Lekue, Mads Engelund, Pedro Brandimarte, Daniel Sánchez-Portal, Thomas Frederiksen

المصدر: The Journal of chemical physics. 146(19)

مصطلحات موضوعية: Physics, Graphene, General Physics and Astronomy, Nanotechnology, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, law.invention, Nanoelectronics, law, 0103 physical sciences, Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology, Beam splitter, Graphene nanoribbons

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e85ab53563c134ec64c9d19b359c8fa
https://pubmed.ncbi.nlm.nih.gov/28527454

المؤلفون: Thomas Groizard, Mikael Kepenekian, Nick Rübner Papior, Boris Le Guennic, Vincent Robert

المساهمون: Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Català de Nanociència i Nanotecnologia (ICN2), Universitat Autònoma de Barcelona (UAB), Institut de Chimie de Strasbourg, Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Rennes Metropole through the Allocation d'installation scientifique program, EU H2020 Project [676598] 'MaX: Materials at the eXascale' Center of Excellence in Supercomputing Applications, Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)

المصدر: Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
Recercat. Dipósit de la Recerca de Catalunya
instname
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2017, 8 (14), pp.3415-3420. ⟨10.1021/acs.jpclett.7b01248⟩
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Physical Chemistry Letters, 2017, 8 (14), pp.3415-3420. ⟨10.1021/acs.jpclett.7b01248⟩

مصطلحات موضوعية: Surface deposition, Cooperativity, 02 engineering and technology, Electronic structure, 010402 general chemistry, 01 natural sciences, chemistry.chemical_compound, Magnetic system, Metalorganic frameworks (MOFs), Spin crossover, Computational chemistry, Monolayer, Deposition (phase transition), General Materials Science, Physical and Theoretical Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Thermodynamic model, Dimensionality reduction, 0104 chemical sciences, Chemical strategy, Spin crossovers, Metal organic framework, chemistry, Chemical physics, Density functional theory, Metal-organic framework, 0210 nano-technology, Derivative (chemistry)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac3e7f078a8785425c0a97f816b88307
https://ddd.uab.cat/record/225320

المؤلفون: Mads Brandbyge, Nick Rübner Papior, Ole Hansen, Daniele Stradi

المصدر: Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
Recercat. Dipósit de la Recerca de Catalunya
instname

مصطلحات موضوعية: Stacking, Field effect, Transport, Bioengineering, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Field-effect, Vdw heterostructures, law.invention, symbols.namesake, law, General Materials Science, Condensed matter physics, Chemistry, Graphene, Mechanical Engineering, Transistor, Contact resistance, Nonequilibrium Green's function, Heterojunction, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Flexible electronics, 0104 chemical sciences, symbols, Density functional theory, van der Waals force, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20c4009b9188492d9b9e83053268220e
https://ddd.uab.cat/record/225308

المؤلفون: Daniel Sánchez-Portal, Mads Engelund, Thomas Frederiksen, Pedro Brandimarte, Nick Rübner Papior, Aran Garcia-Lekue

المساهمون: Ministerio de Economía y Competitividad (España), European Commission

المصدر: Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
Digital.CSIC. Repositorio Institucional del CSIC
instname
Recercat. Dipósit de la Recerca de Catalunya
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)

مصطلحات موضوعية: Transport characteristics, General Physics and Astronomy, FOS: Physical sciences, Graphene nanoribbons (GNRs), 02 engineering and technology, Electronic band gaps, 01 natural sciences, law.invention, law, 0103 physical sciences, Ribbon, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Physical and Theoretical Chemistry, 010306 general physics, Electronic circuit, Physics, Condensed Matter - Mesoscale and Nanoscale Physics, business.industry, Graphene, Graphene nanoribbons, 021001 nanoscience & nanotechnology, First principles, Intersection angles, Realistic conditions, Nanoelectronics, Electron optics, Splitter, Optoelectronics, Experimental development, 0210 nano-technology, business, Beam splitter

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5eaa9c3a5d47a69170effabf4eb335c
http://arxiv.org/abs/1611.03337

المؤلفون: Mads Brandbyge, Gaetano Calogero, Nick Rübner Papior

المصدر: Papior, N R, Calogero, G & Brandbyge, M 2018, ' Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures ', Journal of Physics Condensed Matter, vol. 30, no. 25, 25LT01 . https://doi.org/10.1088/1361-648X/aac4dd

مصطلحات موضوعية: Plane wave, FOS: Physical sciences, Basis function, 02 engineering and technology, DFT, 01 natural sciences, Molecular physics, symbols.namesake, Atomic orbital, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), 0103 physical sciences, Physics::Atomic and Molecular Clusters, General Materials Science, LCAO, 010306 general physics, Electronic band structure, Basis set, Physics, Condensed Matter - Mesoscale and Nanoscale Physics, Band structure, 021001 nanoscience & nanotechnology, Condensed Matter Physics, C60, Linear combination of atomic orbitals, symbols, Density functional theory, Graphene, 0210 nano-technology, Bessel function

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c2505027291319d6fc6360ff4c95e04
https://doi.org/10.1088/1361-648x/aac4dd

المؤلفون: Daniel Sánchez-Portal, Thomas Frederiksen, Nick Rübner Papior, Pedro Brandimarte, Mads Engelund, Aran Garcia-Lekue

المساهمون: European Commission, Ministerio de Economía y Competitividad (España), Universidad del País Vasco, Eusko Jaurlaritza

المصدر: Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
Digital.CSIC. Repositorio Institucional del CSIC
instname

مصطلحات موضوعية: Materials science, Dimer, FOS: Physical sciences, Nanotechnology, 02 engineering and technology, 7. Clean energy, 01 natural sciences, Metal, chemistry.chemical_compound, symbols.namesake, 0103 physical sciences, Physical and Theoretical Chemistry, 010306 general physics, Electronic band structure, Line (formation), Condensed Matter - Materials Science, Condensed matter physics, business.industry, Doping, Fermi level, Dangling bond, Materials Science (cond-mat.mtrl-sci), 021001 nanoscience & nanotechnology, 3. Good health, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, Semiconductor, chemistry, visual_art, visual_art.visual_art_medium, symbols, Condensed Matter::Strongly Correlated Electrons, 0210 nano-technology, business

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c576309f1d493ccc7eb9ae2b40b3587