المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

المصدر: npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)

مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2057-3960

URL الوصول: https://doaj.org/article/4afd070db64142f2adecbe2b30963dbf

المؤلفون: Asmus Ougaard Dohn, Daniele Selli, Gianluca Fazio, Lorenzo Ferraro, Jens Jørgen Mortensen, Bartolomeo Civalleri, Cristiana Di Valentin

المصدر: Molecules, Vol 23, Iss 11, p 2958 (2018)

مصطلحات موضوعية: QM/MM, multiscale, nanoparticles, force field parameters, water, titanium dioxide, geometry optimization, molecular dynamics, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/23/11/2958; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/24efc2f3748b460a9959eb1dedab253c

المؤلفون: Karsten Wedel Jacobsen, Peder Lyngby, Kristian Sommer Thygesen, Jens Jørgen Mortensen, Hadeel Moustafa

المصدر: Moustafa, H, Lyngby, P M, Mortensen, J J, Thygesen, K S & Jacobsen, K W 2023, ' Hundreds of new, stable, one-dimensional materials from a generative machine learning model ', Physical Review Materials, vol. 7, no. 1, 014007 . https://doi.org/10.1103/PhysRevMaterials.7.014007

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

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8203f0014a0fa430032882e94827b398
https://doi.org/10.1103/physrevmaterials.7.014007

المؤلفون: Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen

المصدر: Moustafa, H, Larsen, P M, Gjerding, M N, Mortensen, J J, Thygesen, K S & Jacobsen, K W 2022, ' Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states ', Physical Review Materials, vol. 6, no. 6, 064202 . https://doi.org/10.1103/PhysRevMaterials.6.064202

مصطلحات موضوعية: Physics and Astronomy (miscellaneous), General Materials Science

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d32ad5b9807dab55afd421a379c86678
https://orbit.dtu.dk/en/publications/a5d19dc7-7175-477a-af3b-a7f9b1b33d38

المؤلفون: Thorbjørn Skovhus, Thomas Olsen, Asbjørn Rasmussen, Urko Petralanda, Ask Hjorth Larsen, Alireza Taghizadeh, Thorsten Deilmann, Kristian Sommer Thygesen, Thomas Garm Pedersen, Mads Kruse, Sajid Ali, Fabian Bertoldo, Mark Kamper Svendsen, Simone Manti, Jens Jørgen Mortensen, Morten Niklas Gjerding, Nikolaj Rørbæk Knøsgaard

المصدر: Gjerding, M N, Taghizadeh, A, Rasmussen, A, Ali, S, Bertoldo, F, Deilmann, T, Knøsgaard, N R, Kruse, M, Larsen, A H, Manti, S, Pedersen, T G, Petralanda, U, Skovhus, T, Svendsen, M K, Mortensen, J J, Olsen, T & Thygesen, K S 2021, ' Recent progress of the computational 2D materials database (C2DB) ', 2D materials, vol. 8, no. 4, 044002 . https://doi.org/10.1088/2053-1583/ac1059

مصطلحات موضوعية: ab-initio, Condensed Matter - Materials Science, Materials science, Condensed Matter - Mesoscale and Nanoscale Physics, Mechanical Engineering, Ab initio, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Chemistry, Computational Physics (physics.comp-ph), Condensed Matter Physics, 2D materials, Computational science, Mechanics of Materials, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), General Materials Science, Density functional theory, Physics - Computational Physics, database, density functional theory, high-throughput

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::915141dc718b0158d06621b9c7fa94c2
https://vbn.aau.dk/ws/files/465269401/Gjerding_2021_2D_Mater._8_044002.pdf

المؤلفون: Kristian Sommer Thygesen, Morten Niklas Gjerding, Jens Jørgen Mortensen, Thorbjørn Skovhus, Fabian Bertoldo, Asbjørn Rasmussen, Ask Hjorth Larsen

المصدر: Computational Materials Science
Gjerding, M, Skovhus, T, Rasmussen, A, Bertoldo, F, Larsen, A H, Mortensen, J J & Thygesen, K S 2021, ' Atomic Simulation Recipes : A Python framework and library for automated workflows ', Computational Materials Science, vol. 199, 110731 . https://doi.org/10.1016/j.commatsci.2021.110731

مصطلحات موضوعية: General Computer Science, Computer science, Interface (Java), General Physics and Astronomy, FOS: Physical sciences, High-throughput, 02 engineering and technology, 010402 general chemistry, computer.software_genre, 01 natural sciences, Workflow, Abstraction layer, Database, Web page, General Materials Science, computer.programming_language, Condensed Matter - Materials Science, Programming language, Command-line interface, Materials computation, Materials Science (cond-mat.mtrl-sci), General Chemistry, Python (programming language), 021001 nanoscience & nanotechnology, 0104 chemical sciences, Computational Mathematics, Task (computing), Mechanics of Materials, Scripting language, Data provenance, Density functional theory, 0210 nano-technology, computer, Python

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2b2419478d2c050723a7f80d83bba5b

المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

المصدر: npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4

مصطلحات موضوعية: Condensed Matter - Materials Science, Mechanics of Materials, Modeling and Simulation, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, Computational Physics (physics.comp-ph), Physics - Computational Physics, Computer Science Applications

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e57dc3c434e4ed9d82692b5f1963076

المؤلفون: Timothy J. Pennycook, Jani Kotakoski, Toma Susi, Ursula Ludacka, Zhongbo Lee, Jens Jørgen Mortensen, Jacob Madsen, Ute Kaiser, Jannik C. Meyer

المصدر: Susi, T, Madsen, J, Ludacka, U, Mortensen, J J, Pennycook, T J, Lee, Z, Kotakoski, J, Kaiser, U & Meyer, J C 2019, ' Efficient first principles simulation of electron scattering factors for transmission electron microscopy ', Ultramicroscopy, vol. 197, pp. 16-22 . https://doi.org/10.1016/j.ultramic.2018.11.002
Ultramicroscopy

مصطلحات موضوعية: Diffraction, Ab initio, FOS: Physical sciences, 02 engineering and technology, Electron, 01 natural sciences, DFT, Core electron, 0103 physical sciences, Atom, Instrumentation, 010302 applied physics, Physics, Condensed Matter - Materials Science, Scattering, Materials Science (cond-mat.mtrl-sci), 021001 nanoscience & nanotechnology, 2D materials, Atomic and Molecular Physics, and Optics, 3. Good health, Electronic, Optical and Magnetic Materials, Computational physics, Chemistry, Transmission electron microscopy, TEM, QSTEM, 0210 nano-technology, Electron scattering

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b07300f52e1029f4bf0d1f7996685aa
https://orbit.dtu.dk/en/publications/b08bb64e-cea0-4bb8-b371-6316da3d305e

المؤلفون: Per Simmendefeldt Schmidt, Morten Niklas Gjerding, Thomas Olsen, Daniele Torelli, Jakob Gath, Mohnish Pandey, Peter Mahler Larsen, Mikkel Strange, Anders C. Riis-Jensen, Thorsten Deilmann, N. F. Hinsche, Karsten Wedel Jacobsen, Sten Haastrup, Jens Jørgen Mortensen, Kristian Sommer Thygesen

المصدر: Haastrup, S, Strange, M, Pandey, M, Deilmann, T, Schmidt, P S, Hinsche, N F, Gjerding, M N, Torelli, D, Larsen, P M, Riis-Jensen, A C, Gath, J, Jacobsen, K W, Mortensen, J J, Olsen, T & Thygesen, K S 2019, ' Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals' ', 2D materials, vol. 6, no. 4, 048002 . https://doi.org/10.1088/2053-1583/ab2f00

مصطلحات موضوعية: Physics, Mechanical Engineering, Elastic tensor, Stiffness, High-throughput, General Chemistry, Condensed Matter Physics, 2D materials, Database, Planar, Shear (geology), Mechanics of Materials, Monolayer, medicine, Density functional theory, General Materials Science, Statistical physics, medicine.symptom, Stiffness matrix

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4603bf873e4268ff3f57364e6c48e7a2
https://orbit.dtu.dk/en/publications/94179e5b-5b0a-4df3-a086-870bf75861b5

المؤلفون: Marko Melander, Tejs Vegge, Juan Maria García Lastra, Elvar Örn Jónsson, Jens Jørgen Mortensen

المصدر: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(11):5367-5378

مصطلحات موضوعية: Mathematical optimization, 010304 chemical physics, Basis (linear algebra), ta114, Computer science, Initialization, Charge (physics), 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Computer Science Applications, law.invention, Computational science, Projector, law, Linear combination of atomic orbitals, 0103 physical sciences, Projector augmented wave method, Boundary value problem, Physical and Theoretical Chemistry, 0210 nano-technology, Wave function

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f1da2061798b49bfaa6c9d44f815867
https://doi.org/10.1021/acs.jctc.6b00815