نتائج البحث - "dispersion corrections"

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

5

Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character

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

6

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

المؤلفون: Éric Brémond, Carlo Adamo, Ángel J. Pérez-Jiménez, Juan Carlos Sancho-García, Marika Savarese

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

المصدر: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95e69d24d48ba6441dcde01d16a36b23Test
https://pubmed.ncbi.nlm.nih.gov/28275771Test

7

Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

المؤلفون: Ricardo Ferullo, Francesc Illas, Maria Marta Branda

المصدر: Surface Science. 617:175-182

مصطلحات موضوعية: Chemistry, Físico-Química, Ciencia de los Polímeros, Electroquímica, Ciencias Químicas, Surfaces and Interfaces, Condensed Matter Physics, DFT, Surfaces, Coatings and Films, chemistry.chemical_compound, Silver surfaces, Computational chemistry, Materials Chemistry, Physical chemistry, Density functional theory, Acrolein, Allyl alcohol, Dispersion (chemistry), Dispersion corrections, CIENCIAS NATURALES Y EXACTAS

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb5bd98d470fd171c6ac27e06f68c416Test
https://doi.org/10.1016/j.susc.2013.07.005Test

8

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

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

9

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

المؤلفون: José María Pitarke, Aleksandr V. Terentjev, Pietro Cortona, Fabio Della Sala, Lucian A. Constantin, Eduardo Fabiano

المساهمون: Donostia International Physics Center - DIPC (SPAIN), Donostia International Physics Center (DIPC), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU)-University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), CICNanoGUNE, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Center for Biomolecular Nanotechnologie, Instituto Italiano di Tecnologia, Istituto per la Microelettronica e Microsistemi [Catania] (IMM), Consiglio Nazionale delle Ricerche (CNR)

المصدر: Computation; Volume 6; Issue 1; Pages: 7
Computation, Vol 6, Iss 1, p 7 (2018)
Computation
Computation, MDPI, 2018, 6, ⟨10.3390/computation6010007⟩

مصطلحات موضوعية: General Computer Science, Ionic bonding, Semiclassical physics, Thermodynamics, exchange-correlation, 01 natural sciences, lcsh:QA75.5-76.95, Theoretical Computer Science, dispersion corrections, symbols.namesake, 0103 physical sciences, Atom, density functional theory, non-covalent interactions, semiclassical atom, Non-covalent interactions, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, [PHYS]Physics [physics], chemistry.chemical_classification, Physics, 010304 chemical physics, Applied Mathematics, chemistry, Covalent bond, Modeling and Simulation, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], symbols, Density functional theory, lcsh:Electronic computers. Computer science, van der Waals force, Dispersion (chemistry)

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4df0bae5819f3f5c12333ab8e6ebc93fTest
https://doi.org/10.3390/computation6010007Test

10

Non-parametrized functionals with empirical dispersion corrections: A happy match?

المؤلفون: Éric Brémond, Juan Carlos Sancho-García, Diane Bousquet, Carlo Adamo, Ilaria Ciofini

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

المصدر: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

مصطلحات موضوعية: Set (abstract data type), Benchmark (computing), Double hybrids, Applied mathematics, Statistical dispersion, Química Física, Physical and Theoretical Chemistry, Empirical dispersion corrections, DFT, Mathematics

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2195993f29966091601071bab6c41dcTest
http://hdl.handle.net/10045/58089Test

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