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: 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