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المؤلفون: Karthik Ganeshan, Rabi Khanal, Murali Gopal Muraleedharan, Matti Hellström, Paul R. C. Kent, Stephan Irle, Adri C. T. van Duin
المصدر: Journal of Chemical Theory and Computation. 18:6920-6931
مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications
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المؤلفون: Regine Herbst-Irmer, Helena Keil, Claudia Stückl, Matti Hellström, Dietmar Stalke, Jörg Behler
المصدر: Chemistry (Weinheim an Der Bergstrasse, Germany)
Chemistry – A European Journalمصطلحات موضوعية: Population, chemistry.chemical_element, 010402 general chemistry, solid-state catalysis, 01 natural sciences, Catalysis, chemistry.chemical_compound, charge density investigation, education, cobalt phosphate, Lone pair, education.field_of_study, Full Paper, 010405 organic chemistry, Organic Chemistry, Atoms in molecules, Charge density, General Chemistry, Full Papers, computational chemistry, 0104 chemical sciences, density of states, chemistry, Chemical physics, Chemisorption, Density functional theory, Catalysis from Charge Density, Cobalt, Cobalt phosphate
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المؤلفون: Matti Hellström, Vanessa Quaranta, Jörg Behler
المصدر: Chemical Science. 10:1232-1243
مصطلحات موضوعية: Materials science, Proton, 010405 organic chemistry, Oxide, Nanowire, chemistry.chemical_element, Nanoparticle, General Chemistry, Zinc, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, Molecular dynamics, chemistry, Chemical physics, Proton transport, Charge carrier
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c3a0426028331cc482a0ca435f754914
https://doi.org/10.1039/c8sc03033b -
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المؤلفون: Vanessa Quaranta, Jörg Behler, Matti Hellström
المصدر: The Journal of Physical Chemistry C. 123:1293-1304
مصطلحات موضوعية: Materials science, chemistry.chemical_element, 02 engineering and technology, Zinc, 010402 general chemistry, Machine learning, computer.software_genre, 01 natural sciences, Dissociation (chemistry), Metal, Molecular dynamics, Molecule, Physical and Theoretical Chemistry, Structural motif, Hydrogen bond, business.industry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Chemical species, General Energy, chemistry, visual_art, visual_art.visual_art_medium, Artificial intelligence, 0210 nano-technology, business, computer
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المؤلفون: Robert Rüger, Toon Verstraelen, Matti Hellström, Leonid Komissarov
المصدر: JOURNAL OF CHEMICAL INFORMATION AND MODELING
مصطلحات موضوعية: Work (thermodynamics), PREDICTION, General Chemical Engineering, FOS: Physical sciences, Library and Information Sciences, 01 natural sciences, Force field (chemistry), Computational science, REACTIVE FORCE-FIELD, ENERGY, Tight binding, Physics - Chemical Physics, 0103 physical sciences, REAXFF, computer.programming_language, Physics, PARAMETRIZATION, Chemical Physics (physics.chem-ph), Modular structure, 010304 chemical physics, DYNAMICS SIMULATIONS, General Chemistry, Python (programming language), 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Chemistry, Physics and Astronomy, TIGHT-BINDING METHOD, Potential energy surface, Thermodynamics, ReaxFF, Parametrization, computer, Algorithms, EXTENSION
وصف الملف: application/pdf
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المؤلفون: Toon Verstraelen, Christine E. A. Kirschhock, Francis Taulelle, Johan A. Martens, Eric Breynaert, Sambhu Radhakrishnan, Nick Pellens, C. Vinod Chandran, Matti Hellström, Karel Asselman
المصدر: MATERIALS HORIZONS
Materials Horizonsمصطلحات موضوعية: MECHANISM, New horizons, Technology and Engineering, Sodium, Inorganic chemistry, Supramolecular chemistry, chemistry.chemical_element, DIFFRACTION, 010402 general chemistry, 01 natural sciences, HYDROXYSODALITE, Ion, chemistry.chemical_compound, Liquid state, MAS-NMR, WATER, General Materials Science, Electrical and Electronic Engineering, Zeolite, 010405 organic chemistry, Process Chemistry and Technology, H-1, TRANSFORMATION, 0104 chemical sciences, Chemistry, chemistry, Physics and Astronomy, Mechanics of Materials, NMR-SPECTROSCOPY, X-RAY, Hydroxide
وصف الملف: application/pdf; Electronic
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ec906591d3d5c912a8cbcb102bf7cf7
https://hdl.handle.net/1854/LU-8740859 -
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المؤلفون: Yunqi, Shao, Matti, Hellström, Pavlin D, Mitev, Lisanne, Knijff, Chao, Zhang
المصدر: Journal of chemical information and modeling. 60(3)
مصطلحات موضوعية: Machine Learning, Computer Simulation, Neural Networks, Computer, Software, Gene Library
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المؤلفون: Jörg Behler, Matti Hellström
المصدر: Handbook of Materials Modeling ISBN: 9783319429137
مصطلحات موضوعية: Artificial neural network, Computer science, business.industry, 0103 physical sciences, Artificial intelligence, 02 engineering and technology, business, 021001 nanoscience & nanotechnology, 010306 general physics, 0210 nano-technology, 01 natural sciences
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c19f1e902e35a91b53efb8c6080f8175
https://doi.org/10.1007/978-3-319-44677-6_56 -
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المؤلفون: Chao Zhang, Jonas Mindemark, Are Yllö, Yunqi Shao, Matti Hellström, Jörg Behler, Kersti Hermansson
المصدر: Physical Chemistry Chemical Physics
مصطلحات موضوعية: Limiting factor, Chemical Physics (physics.chem-ph), Fysikalisk kemi, Materials science, Proton, General Physics and Astronomy, FOS: Physical sciences, 02 engineering and technology, Electrolyte, Condensed Matter - Soft Condensed Matter, 010402 general chemistry, 021001 nanoscience & nanotechnology, Electrochemistry, 01 natural sciences, 7. Clean energy, Physical Chemistry, 0104 chemical sciences, Molecular dynamics, Chemical engineering, Physics - Chemical Physics, Ionic conductivity, Fuel cells, Soft Condensed Matter (cond-mat.soft), Physical and Theoretical Chemistry, 0210 nano-technology
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a0f8aaac9d7d44d63fda6b6b1dc5617
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-417826 -
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المؤلفون: Matti Hellström, Jörg Behler
المصدر: The Journal of Physical Chemistry B. 121:4184-4190
مصطلحات موضوعية: 010304 chemical physics, Proton, Ligand, Sodium, Inorganic chemistry, Solvation, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Ion, chemistry.chemical_compound, Molecular dynamics, Solvation shell, chemistry, 0103 physical sciences, Materials Chemistry, Physical chemistry, Hydroxide, Physical and Theoretical Chemistry