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)

مصطلحات موضوعية: Physics, Coupling, Training set, 010304 chemical physics, Intermolecular force, Supramolecular chemistry, General Physics and Astronomy, Double-hybrid density functionals, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computational chemistry, 0103 physical sciences, Dispersion (optics), Benchmark (computing), Pairwise comparison, Química Física, Statistical physics, Physical and Theoretical Chemistry, Dispersion corrections, Energy (signal processing)

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

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

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

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: Truscott, Byron J, Kruger, Hedi, Webb, Paul B, Buehl, Michael, Nolan, Steven

المصدر: CHEMISTRY-A EUROPEAN JOURNAL ; ISSN: 0947-6539

مصطلحات موضوعية: Chemistry, carbon dioxide, iridium, kinetics, mechanistic studies, thermodynamics, TRANSITION-METAL-COMPLEXES, DIOXIDE COORDINATION CHEMISTRY, CONTINUUM SOLVATION MODELS, DENSITY-FUNCTIONAL THEORY, CARBON-DIOXIDE, DISPERSION CORRECTIONS, SMALL-MOLECULE, ACTIVATION, FIXATION, REACTIVITY

العلاقة: https://biblio.ugent.be/publication/8168312Test; http://hdl.handle.net/1854/LU-8168312Test; http://dx.doi.org/10.1002/chem.201406509Test

الإتاحة: https://doi.org/10.1002/chem.201406509Test
https://biblio.ugent.be/publication/8168312Test
http://hdl.handle.net/1854/LU-8168312Test

المؤلفون: Kim, J Kim, Jaehoon, Jung, YS Jung, You-Sung

مصطلحات موضوعية: EXCHANGE-CORRELATION ENERGY, THERMOCHEMICAL KINETICS, PERTURBATION-THEORY, DISPERSION CORRECTIONS, METALLIC SURFACE, SPIN, 2ND-ORDER, DFT, PARAMETERS, ACCURACY

الإتاحة: https://doi.org/10.1021/ct500660kTest
http://hdl.handle.net/10203/195560Test

المؤلفون: MONDAL, SI, DEY, A, SEN, S, PATWARI, GN, GHOSH, D

مصطلحات موضوعية: Hybrid Density Functionals, Oh Stretching Vibrations, Basis-Set Limit, Double-Resonance, Hydrogen-Bonds, Hexafluorobenzene Interaction, Dispersion Corrections, Computational Approach, Binding-Energies, Phenylacetylene

العلاقة: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(1)434-443; http://dx.doi.org/10.1039/c4cp03445gTest; http://dspace.library.iitb.ac.in/jspui/handle/100/17966Test

الإتاحة: https://doi.org/10.1039/c4cp03445gTest
http://dspace.library.iitb.ac.in/jspui/handle/100/17966Test

المؤلفون: Moral, Monica, Muccioli, Luca, Son, Wonjoon, Olivier, Yoann, Sancho-Garcia, Juan-Carlos

المساهمون: 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: ISSN: 1549-9618.

مصطلحات موضوعية: HIGH-PERFORMANCE, ORGANIC SEMICONDUCTORS, DISPERSION CORRECTIONS, ACTIVATED DELAYED FLUORESCENCE, DENSITY-FUNCTIONAL THEORY, TAMM-DANCOFF APPROXIMATION, LIGHT-EMITTING-DIODES, FIELD-EFFECT TRANSISTORS, EXCITED-STATES, CONFIGURATION-INTERACTION, [CHIM.POLY]Chemical Sciences/Polymers

العلاقة: hal-01411679; https://hal.archives-ouvertes.fr/hal-01411679Test

الإتاحة: https://doi.org/10.1021/ct500957sTest
https://hal.archives-ouvertes.fr/hal-01411679Test

المؤلفون: Jilili, J., Abdurahman, A., Gulseren, O., Schwingenschlogl, U.

المصدر: Applied Physics Letters

مصطلحات موضوعية: Augmented-wave Method, Der-waals Complexes, Dispersion Corrections, Mechanical-properties, Molecular-dynamics, Binding-energies, Nanocomposites, Composites, Adsorption, Systems

وصف الملف: application/pdf

العلاقة: http://dx.doi.orgTest/ 10.1063/1.4886968; Jilili, J., Abdurahman, A., Gülseren, O., & Schwingenschlögl, U. (2014). Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer. Applied Physics Letters, 105(1), 013103.; http://hdl.handle.net/11693/12633Test

الإتاحة: https://doi.org/10.1063/1.4886968Test
http://hdl.handle.net/11693/12633Test

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