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

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 - CNRS Chimie (INC-CNRS)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Center for Biomolecular Nanotechnologie, Instituto Italiano di Tecnologia, Istituto per la Microelettronica e Microsistemi Catania (IMM), National Research Council of Italy

المصدر: ISSN: 2079-3197 ; Computation ; https://hal.science/hal-01769550Test ; Computation, 2018, 6, ⟨10.3390/computation6010007⟩.

مصطلحات موضوعية: exchange-correlation, density functional theory, dispersion corrections, semiclassical atom, non-covalent interactions, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS]Physics [physics], [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat]

العلاقة: hal-01769550; https://hal.science/hal-01769550Test; https://hal.science/hal-01769550/documentTest; https://hal.science/hal-01769550/file/2018%20computation-06-00007-v2.pdfTest

الإتاحة: https://doi.org/10.3390/computation6010007Test
https://hal.science/hal-01769550Test
https://hal.science/hal-01769550/documentTest
https://hal.science/hal-01769550/file/2018%20computation-06-00007-v2.pdfTest

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

المصدر: Computation; Volume 6; Issue 1; Pages: 7

مصطلحات موضوعية: density functional theory, exchange-correlation, dispersion corrections, non-covalent interactions, semiclassical atom

وصف الملف: application/pdf

العلاقة: Computational Chemistry; https://dx.doi.org/10.3390/computation6010007Test

الإتاحة: https://doi.org/10.3390/computation6010007Test

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

المؤلفون: Matthias D'hooghe, Saron Catak, Norbert De Kimpe, Michel Waroquier, Veronique Van Speybroeck

المصدر: JOURNAL OF ORGANIC CHEMISTRY

مصطلحات موضوعية: Bromides, Models, Molecular, Intramolecular reaction, Stereochemistry, Aziridines, Stacking, Ring (chemistry), Catalysis, 3-DIPOLAR CYCLOADDITIONS, DENSITY-FUNCTIONAL THEORY, Nucleophile, Benzyl Compounds, Non-covalent interactions, Computer Simulation, THERMOCHEMICAL KINETICS, ASYMMETRIC-SYNTHESIS, Ions, chemistry.chemical_classification, Organic Chemistry, BENZENE DIMER, Regioselectivity, Stereoisomerism, LARGE MOLECULES, DISPERSION CORRECTIONS, Crystallography, chemistry, Physics and Astronomy, Intramolecular force, SN2 reaction, NONCOVALENT INTERACTIONS, POPULATION ANALYSIS, S(N)2 REACTIONS

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32cb518f551cd3af3f91478a573605b9Test
https://biblio.ugent.be/publication/859207Test