المؤلفون: Oliver Warschkow, Jill A. Miwa, Jennifer M. Bennett, G. P. Lopinski, Federico Rosei, Nigel A. Marks, David R. McKenzie

المصدر: Warschkow, O, Bennett, J M, Miwa, J A, Lopinski, G P, Rosei, F, McKenzie, D R & Marks, N A 2017, ' Benzene and Pyridine on Silicon (001) : A Trial Ground for Long Range Corrections in Density Functional Theory ', The Journal of Physical Chemistry Part C, vol. 121, no. 19, pp. 10484-10500 . https://doi.org/10.1021/acs.jpcc.7b03618Test

مصطلحات موضوعية: ADSORPTION, Silicon, ACCURACY, Dimer, GENERALIZED-GRADIENT-APPROXIMATION, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, SI(100) SURFACE, 01 natural sciences, SURFACE-CHEMISTRY, chemistry.chemical_compound, Adsorption, Computational chemistry, Pyridine, Physical and Theoretical Chemistry, Benzene, Range (particle radiation), SCANNING-TUNNELING-MICROSCOPY, CORRELATION-ENERGY, 021001 nanoscience & nanotechnology, DISPERSION CORRECTIONS, Relative stability, 0104 chemical sciences, 3. Good health, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, ELECTRONIC-STRUCTURE, General Energy, chemistry, Chemical physics, Density functional theory, 0210 nano-technology, BINDING STATE CONVERSION

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8028ca9e1cc44101c9f461d33d1cb35cTest
https://doi.org/10.1021/acs.jpcc.7b03618Test

المؤلفون: Won Joong Son, Luca Muccioli, Mónica Moral, Juan Carlos Sancho-García, Yoann Olivier

المساهمون: Moral, M, Muccioli, L., Son, W.-J., Olivier, Y., Sancho-Garcia, J.C., Universidad de Alicante. Departamento de Química Física, Química Cuántica, Departamento de Quımica Fısica [Alicante], Universidad de Alicante, Dipartimento di Chimica Industriale ‘‘Toso Montanari’’, Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), Laboratoire de Chimie des Polymères Organiques (LCPO), Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC), Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies, Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Polytechnique de Bordeaux-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Université de Bordeaux (UB)-Institut de Chimie du CNRS (INC), Samsung Adv Inst Technol, S. Korea, Samsung Advanced Institute of Technology (SAIT), Samsung-Samsung, Univ Mons, Lab Chem Novel Mat, Belgium, Université de Mons (UMons)

المصدر: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (1), pp.168-177. ⟨10.1021/ct500957s⟩

مصطلحات موضوعية: ORGANIC SEMICONDUCTORS, Exciton, LIGHT-EMITTING-DIODES, Nanotechnology, Molecular physics, Molecular engineering, DENSITY-FUNCTIONAL THEORY, CONFIGURATION-INTERACTION, Charge-transfer character, OLED, OLEDs materials, Química Física, Singlet state, Physical and Theoretical Chemistry, ACTIVATED DELAYED FLUORESCENCE, Physics, Computer Science Applications1707 Computer Vision and Pattern Recognition, Configuration interaction, DISPERSION CORRECTIONS, Computer Science Applications, Organic semiconductor, [CHIM.POLY]Chemical Sciences/Polymers, EXCITED-STATES, HIGH-PERFORMANCE, Excited state, TAMM-DANCOFF APPROXIMATION, Singlet–triplet gap, Density functional theory, FIELD-EFFECT TRANSISTORS

وصف الملف: STAMPA

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b01a4f5206e9cf2bccdb02f4197a563dTest
https://doi.org/10.1021/ct500957sTest

المؤلفون: Michel Waroquier, Matthias Vandichel, Karen Hemelsoet, Veronique Van Speybroeck, Jeroen Van der Mynsbrugge

المصدر: JOURNAL OF PHYSICAL CHEMISTRY C
The Journal of Physical Chemistry C

مصطلحات موضوعية: INITIO MOLECULAR-DYNAMICS, Ab initio, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, DENSITY-FUNCTIONAL THEORY, WAVE BASIS-SET, symbols.namesake, Adsorption, Ab initio quantum chemistry methods, Computational chemistry, Molecule, Physical and Theoretical Chemistry, Zeolite, AB-INITIO, Chemistry, TOTAL-ENERGY CALCULATIONS, DER-WAALS COMPLEXES, ZSM-5 ZEOLITES, 021001 nanoscience & nanotechnology, DISPERSION CORRECTIONS, SURFACE COMPLEXES, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, ACIDIC ZEOLITES, symbols, Density functional theory, ZSM-5, van der Waals force, 0210 nano-technology

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0466e84ace627b577eb4595af3963062Test
https://doi.org/10.1021/jp2123828Test