المؤلفون: Autschbach, Jochen, author

المصدر: Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.

الإتاحة: https://doi.org/10.1093/oso/9780190920807.003.0011Test

المؤلفون: Autschbach, Jochen, author

المصدر: Quantum Theory for Chemical Applications : From Basic Concepts to Advanced Topics, 2020, ill.

الإتاحة: https://doi.org/10.1093/oso/9780190920807.003.0009Test

المؤلفون: Marilena Mantela, Constantinos Simserides, Rosa Di Felice

المصدر: Materials; Volume 14; Issue 17; Pages: 4930

مصطلحات موضوعية: charge transfer, DNA, nucleic acids, Linear Combination of Atomic Orbitals (LCAO), Molecular Dynamics (MD), Tight Binding (TB), heterocycles

وصف الملف: application/pdf

العلاقة: Polymeric Materials; https://dx.doi.org/10.3390/ma14174930Test

الإتاحة: https://doi.org/10.3390/ma14174930Test

المؤلفون: Fojt, Jakub, Rossi, Tuomas P., Antosiewicz, Tomasz J., Kuisma, Mikael, Erhart, Paul

مصطلحات موضوعية: polarizability, plasmons, optical spectroscopy, time dependent density functional theory, surface optics, nanoparticles, linear combination of atomic orbitals, nanohiukkaset, tiheysfunktionaaliteoria, optiset ominaisuudet, plasmonit, nanorakenteet

وصف الملف: application/pdf; fulltext

العلاقة: Journal of Chemical Physics; 154; 295602; http://doi.org/10.5281/zenodo.4501057Test; Research Council of Finland; Suomen Akatemia; Fojt, J., Rossi, T. P., Antosiewicz, T. J., Kuisma, M., & Erhart, P. (2021). Dipolar coupling of nanoparticle-molecule assemblies : an efficient approach for studying strong coupling. Journal of Chemical Physics , 154 (9), Article 094109. https://doi.org/10.1063/5.0037853Test; CONVID_51813243; URN:NBN:fi:jyu-202103101927; http://urn.fi/URN:NBN:fi:jyu-202103101927Test

الإتاحة: https://doi.org/10.5281/zenodo.4501057Test
http://urn.fi/URN:NBN:fi:jyu-202103101927Test

المؤلفون: Uttam Bhandari, Blaise Awola Ayirizia, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

المصدر: Electronics; Volume 9; Issue 11; Pages: 1791

مصطلحات موضوعية: density functional theory, magnesium sulfide, local density approximation, linear combination of atomic orbitals, band gap, band structure, transport properties

وصف الملف: application/pdf

العلاقة: Semiconductor Devices; https://dx.doi.org/10.3390/electronics9111791Test

الإتاحة: https://doi.org/10.3390/electronics9111791Test

المؤلفون: Simserides, Constantinos

مصطلحات موضوعية: ολοκλήρωμα μεταπηδήσεως, pyrimidines, πολυύνια, μορφοκλασματικά, orbital, τροχιακό, linear combination of atomic orbitals, κυψελίδα, τύποι Harrison, tight binding, μονοσταθμικό σύστημα, πρότυπο κλίμακας, one-level system, linear combination of molecular orbitals, site, περίοδος, quantum transport, fishbone extended ladder model, ολοκλήρωμα μεταβιβάσεως, total weighted mean frequency, Slater-Koster expressions, ολική σταθμισμένη μέση συχνότητα, ισχυρή δέσμευση, period, frequency, πυριμιδίνες, quasi-periodic, ladder model, πρότυπο σύρματος, conjugated systems, πολυσταθμικό σύστημα, πρότυπο ψαροκόκαλου σε σύρμα, fishbone wire model, θέση, weighted mean frequency, δισταθμικό σύστημα, fractal, τρισταθμικό σύστημα, molecules, πρότυπο ψαροκόκαλου σε κλίμακα, στερεά, polymers, cumulenes, σταθμισμένη μέση συχνότητα, συχνότητα, δεύτερη κβάντωση, DNA, cell, electronic structure, Harrison formulas, charge transport, transfer integral, περιοδικά, two-level system, ηλεκτρονική δομή, υβριδισμός, πρότυπο εκτεταμένης κλίμακας, οπτικές ιδιότητες, οιονεί περιοδικά, μεταβίβαση φορτίου, on-site energy, μεταφορά φορτίου, hybridization, fishbone ladder model, καρβύνες, sp, charge transfer, γραμμικός συνδυασμός ατομικών τροχιακών, periodic, three-level system, μέσος ρυθμός μεταβιβάσεως, κουμουλένια, nucleic acids, carbynes, maximum transfer percentage, συζευγμένα συστήματα, mean transfer rate, optical properties, κβαντική μεταφορά, προσέγγιση Slater-Koster, wire model, νουκλεϊκά οξέα, μέγιστο ποσοστό μεταβιβάσεως, solids, extended ladder model, second quantization, πουρίνες, purines, sp3, sp2, γραμμικός συνδυασμός μοριακών τροχιακών, πολυμερή, polyynes, multi-level system, μόρια, hopping integral, RNA, πρότυπο ψαροκόκαλου σε εκτεταμένη κλίμακα, επιτόπια ενέργεια

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::7ccc5b7bc8c9e705c772388614bf6e47Test

المؤلفون: Girish Sharma, K. B. Joshi, U. Paliwal

المصدر: Materials Today: Proceedings. 50:301-306

مصطلحات موضوعية: Lattice constant, Materials science, Condensed matter physics, Linear combination of atomic orbitals, Band gap, Bilayer, Monolayer, Density of states, Density functional theory, Electronic band structure

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::2ed74900ff5194eb22040a91d692a18fTest
https://doi.org/10.1016/j.matpr.2021.07.377Test

المؤلفون: D. P. Rai, Kingsley Onyebuchi Obodo, Y. T. Singh, Pratap Kumar Patra

المصدر: Carbon Letters. 32:451-460

مصطلحات موضوعية: Materials science, Renewable Energy, Sustainability and the Environment, Graphene, Band gap, Process Chemistry and Technology, Organic Chemistry, Exchange interaction, Lattice (group), Energy Engineering and Power Technology, Carbon nanotube, Molecular physics, law.invention, Inorganic Chemistry, Bond length, Linear combination of atomic orbitals, law, Materials Chemistry, Ceramics and Composites, Density functional theory

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::31605183591144fe7c485c86e004f6a1Test
https://doi.org/10.1007/s42823-021-00274-xTest

المؤلفون: Chiara Castiglioni, Bernardo A. Nogueira, Rui Fausto, Alberto Milani

المصدر: Journal of Raman Spectroscopy. 52:995-1010

مصطلحات موضوعية: Crystal, chemistry.chemical_compound, symbols.namesake, Materials science, chemistry, Linear combination of atomic orbitals, Lithium niobate, symbols, General Materials Science, Density functional theory, Raman spectroscopy, Molecular physics, Spectroscopy

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::d838f0fd6035498e3645116ee54a75c0Test
https://doi.org/10.1002/jrs.6091Test

المؤلفون: Tianquan Lian, Craig L. Hill, Djamaladdin G. Musaev, Alexey L. Kaledin

المصدر: The Journal of Physical Chemistry C. 125:5116-5126

مصطلحات موضوعية: Materials science, Dimer, Atom (order theory), 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Anthraquinone, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Electron transfer, chemistry.chemical_compound, Crystallography, General Energy, Nanocrystal, chemistry, Linear combination of atomic orbitals, Molecule, Physical and Theoretical Chemistry, 0210 nano-technology

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::d479674ca8cfa5d7413a5a16cdbe27d8Test
https://doi.org/10.1021/acs.jpcc.0c11572Test