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pro vyhledávání: '"T, Philipsen"'
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Publikováno v:
Journal of Chemical Theory and Computation, 1994-2004. American Chemical Society
ISSUE=10;STARTPAGE=1994;ENDPAGE=2004;ISSN=1549-9618;TITLE=Journal of Chemical Theory and Computation
Franchini, M, Philipsen, P H T, van Lenthe, E & Visscher, L 2014, ' Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting ', Journal of Chemical Theory and Computation, no. 10, pp. 1994-2004 . https://doi.org/10.1021/ct500172n
ISSUE=10;STARTPAGE=1994;ENDPAGE=2004;ISSN=1549-9618;TITLE=Journal of Chemical Theory and Computation
Franchini, M, Philipsen, P H T, van Lenthe, E & Visscher, L 2014, ' Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting ', Journal of Chemical Theory and Computation, no. 10, pp. 1994-2004 . https://doi.org/10.1021/ct500172n
We present a systematically improvable density fitting scheme designed for accurate Coulomb potential evaluation of periodic and molecular systems. The method does not depend on the way the density is calculated, allowing for a basis set expansion as
Publikováno v:
Journal of Computational Chemistry, 34, 1819-1827. John Wiley and Sons Inc.
Franchini, M, Philipsen, P H T & Visscher, L 2013, ' The Becke fuzzy cells integration scheme in the Amsterdam density functional program suite ', Journal of Computational Chemistry, vol. 34, pp. 1819-1827 . https://doi.org/10.1002/jcc.23323
Franchini, M, Philipsen, P H T & Visscher, L 2013, ' The Becke fuzzy cells integration scheme in the Amsterdam density functional program suite ', Journal of Computational Chemistry, vol. 34, pp. 1819-1827 . https://doi.org/10.1002/jcc.23323
In this article, we document a new implementation of the fuzzy cells scheme for numerical integration in polyatomic systems [Becke, J. Chem. Phys. 1998, 88, 2547] and compare its efficiency and accuracy with respect to an integration scheme based on
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Autor:
Evert Jan Baerends, P. H. T. Philipsen
Publikováno v:
Journal of Physical Chemistry B, 110(25), 12470-9. American Chemical Society
Philipsen, P H T & Baerends, E J 2006, ' Role of the Fermi surface in adsorbate-metal interactions: an energy decomposition analysis ', Journal of Physical Chemistry B, vol. 110, no. 25, pp. 12470-9 . https://doi.org/10.1021/jp060886e
Philipsen, P H T & Baerends, E J 2006, ' Role of the Fermi surface in adsorbate-metal interactions: an energy decomposition analysis ', Journal of Physical Chemistry B, vol. 110, no. 25, pp. 12470-9 . https://doi.org/10.1021/jp060886e
We present the result of a fragment-based energy decomposition analysis on some molecule-surface interactions. The analysis allows us to quantify the Pauli repulsion, its relief, and the attractive orbital interaction energy. In a metal, the existenc
Publikováno v:
Journal of Chemical Physics, 119(8), 4522-4528. American Institute of Physics Publising LLC
Olsen, R A, Philipsen, P H T & Baerends, E J 2003, ' CO on Pt(111): A puzzle revisited ', Journal of Chemical Physics, vol. 119, no. 8, pp. 4522-4528 . https://doi.org/10.1063/1.1593629
Olsen, R A, Philipsen, P H T & Baerends, E J 2003, ' CO on Pt(111): A puzzle revisited ', Journal of Chemical Physics, vol. 119, no. 8, pp. 4522-4528 . https://doi.org/10.1063/1.1593629
Today’s state-of-the-art method for calculating the interaction of atoms or small molecules with metal surfaces is considered to be density functional theory (DFT) at the generalized gradient approximation (GGA) level employing a slab or supercell
Publikováno v:
Surface Science. 443:1-12
The adsorption of oxygen on silver surfaces is one of the crucial steps in the catalytic partial oxidation of ethene. From experiment it is known that O2 physisorbs at low temperatures (T
Publikováno v:
The Journal of Chemical Physics. 108:649-658
The electronic structures of layered transition metal dichalcogenides TiX2 (X=S, Se, Te) have been studied with the Amsterdam Density Functional package for periodic systems (ADF-BAND). The accuracy of this algorithm to calculate the charge transfer
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 26:939-956
A semiclassical theory is applied to describe collisions between sodium atoms which are independently excited to a specific magnetic sublevel of the 3p state. Cross sections for energy transfer are calculated for different combinations of the initial