Zobrazeno 1 - 10
of 277
pro vyhledávání: '"D. Van Neck"'
Publikováno v:
Philosophical Magazine. 96:71-83
Atomistic calculations are performed to investigate plastic slip in the {3 2 1} system in body-centred cubic iron. Several modern interatomic potentials, developed over the last decade, are applied to compute the stacking fault γ-line energy in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::142c33b0c3c88310479b743b62efca35
https://doi.org/10.1080/14786435.2015.1126369
https://doi.org/10.1080/14786435.2015.1126369
Publikováno v:
Journal of Nuclear Materials
The interaction of Mn, Si and Cr with a vacancy and self-interstitial defects in BCC Fe has been analyzed using ab initio calculations. While the interaction of the considered solute clusters with a single vacancy is linearly additive, there is a con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa8c67aa579f9c45efd59753e83be82d
https://doi.org/10.1016/j.jnucmat.2014.02.033
https://doi.org/10.1016/j.jnucmat.2014.02.033
Autor:
Zh. K. Stoyanov, D. Van Neck, R. L. Pavlov, L.M. Mihailov, Y. D. Mutafchieva, Ch. J. Velchev, D. Tonev
Publikováno v:
Quantum Systems in Physics, Chemistry, and Biology ISBN: 9783319502540
The main goal of this work is to establish a link between the energy characteristics of the ground state of helium-like ions and the isotope characteristics of the nucleus of the system. High-precision calculations of the electron ground state energi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a17d25f3f3af03b5cbd104fff21cdcc0
https://doi.org/10.1007/978-3-319-50255-7_17
https://doi.org/10.1007/978-3-319-50255-7_17
Publikováno v:
Journal of Nuclear Materials. 444:237-246
Basic properties of minor alloying elements, namely Mo, W, Nb, Ta, V, Mn, Si entering the conventional and reduced-activation structural Fe–(9–12)Cr steels have been analyzed using ab initio calculations. The electronic structure calculations wer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c9ed2d47dd77cd052292a3fdf7633c0
https://doi.org/10.1016/j.jnucmat.2013.09.053
https://doi.org/10.1016/j.jnucmat.2013.09.053
Autor:
Ewald Pauwels, Veronique Van Speybroeck, Bernard R. Brooks, Michel Waroquier, D. Van Neck, An Ghysels
Publikováno v:
Journal of Chemical Theory and Computation. 5:1203-1215
In an earlier work, the authors developed a new method, the mobile block Hessian (MBH) approach, to accurately calculate vibrational modes for partially optimized molecular structures [ J. Chem. Phys. 2007 , 126 ( 22 ), 224102. ]. It is based on the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a38d08a847d651eedc50fcbb20f68745
https://doi.org/10.1021/ct800489r
https://doi.org/10.1021/ct800489r
Publikováno v:
Journal of Chemical Theory and Computation. 4:614-625
In an earlier paper, the authors have developed a new method, the mobile block Hessian (MBH), to accurately calculate vibrational modes for partially optimized molecular structures [J. Chem. Phys. 2007, 126 (22), 224102]. The proposed procedure remed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e305a1f61310a84ae38939e3289957d
https://doi.org/10.1021/ct7002836
https://doi.org/10.1021/ct7002836
Publikováno v:
Journal of Chemical Theory and Computation. 3:1420-1434
A novel force-field development strategy is proposed that tackles the well-known difficulty of parameter correlations arising in a conventional least-squares optimization. In the first step of the new gradient curves method (GCM), continuity criteria
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cac00bdad6225db75286c9964afd382
https://doi.org/10.1021/ct6002093
https://doi.org/10.1021/ct6002093
Autor:
Toon Verstraelen, Paul W. Ayers, Patrick Bultinck, Veronique Van Speybroeck, D. Van Neck, Michel Waroquier
Publikováno v:
Journal of Chemical Theory and Computation
Charge equilibration models such as the electronegativity equalization method (EEM) and the split charge equilibration (SQE) are extensively used in the literature for the efficient computation of accurate atomic charges in molecules. However, there
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32377363e564e50f902e3b39ee26dae4
https://pubmed.ncbi.nlm.nih.gov/26596438
https://pubmed.ncbi.nlm.nih.gov/26596438
Publikováno v:
Philosophical Magazine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::142c33b0c3c88310479b743b62efca35
Publikováno v:
Chemical Physics Letters. 402:479-484
In this Letter, we unravel the origin of the good-behavior of the one-dimensional hindered rotor model to describe the partition function and derived thermodynamic properties of n-alkanes. The simplified uncoupled model predicts entropies of n-alkane
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2d089ca55f8e5cd3d304dd43d661625
https://doi.org/10.1016/j.cplett.2004.12.104
https://doi.org/10.1016/j.cplett.2004.12.104