Zobrazeno 1 - 10
of 43
pro vyhledávání: '"D. R. Salahub"'
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(16)
We report density functional theory (DFT) calculations of the interactions of both Ni adsorbate and substitutional dopant with the ceria (110) and (100) surfaces to explain the origin of the activity of Ni/ceria catalysts. Our results indicate that t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::16f35093d9be694674d8d85a29e17465
https://pubmed.ncbi.nlm.nih.gov/27048791
https://pubmed.ncbi.nlm.nih.gov/27048791
Autor:
R. P. Messmer, D. R. Salahub
Publikováno v:
International Journal of Quantum Chemistry. 10:183-191
Results of calculations using the SCF-Xα-SW method are presented and discussed for the following systems: (1) the ozone molecule, (2) clusters of 5, 9, and 25 aluminum atoms and the interaction of an oxygen atom with such clusters as a model for oxy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af0ab4c0c61517840052b447ec626c94
https://doi.org/10.1002/qua.560100819
https://doi.org/10.1002/qua.560100819
Publikováno v:
The Journal of Physical Chemistry A. 104:2384-2395
The electronic structure of solvated hydroxide complexes ((OH)- H2O)n, n = 1−3, is studied in detail using density functional theory (DFT), MP2, and Born−Oppenheimer-Molecular Dynamics (BOMD) approaches. Several nonlocal functionals of the GGA an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09174242fcf000c9a4afcb496cad9992
https://doi.org/10.1021/jp992540s
https://doi.org/10.1021/jp992540s
Publikováno v:
Journal of the American Chemical Society. 120:11426-11431
29Si and 27Al NMR chemical shifts have been evaluated from the NMR shielding tensors obtained using the SOS-DFPT technique. The 29Si NMR chemical shifts have been calculated for the nine crystallog...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::349d42bd7406e5530494e4856f757d25
https://doi.org/10.1021/ja980903g
https://doi.org/10.1021/ja980903g
Autor:
P. Mlynarski, D. R. Salahub
Publikováno v:
The Journal of Chemical Physics. 95:6050-6056
The results of density functional calculations using the local density approximation and the self‐consistent implementation of density gradient type nonlocal corrections to exchange and correlation are reported for the nickel dimer and for Ni4 and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e5488ddcb0f2eeadc6c9e16c583c7d9
https://doi.org/10.1063/1.461574
https://doi.org/10.1063/1.461574
Publikováno v:
Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 19:367-370
The spatial distribution of the two components at the surface of small RhM/Al2O3 (M=Sn, Pb, Ge) bimetallic aggregates has been investigated by using hydrogenolysis of model alkanes, IR spectroscopy of adsorbed CO and quantum chemical calculations. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a87973092620b36bd14d8f22c4a8a0eb
https://doi.org/10.1007/bf01448330
https://doi.org/10.1007/bf01448330
Autor:
A. Goursot, Tzonka Mineva, J. M. Devoisselle, Sylvie Bégu, R. Zhu, Sailaja Krishnamurty, Milen Stefanov, D. R. Salahub
Publikováno v:
The journal of physical chemistry. B. 112(42)
The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using density functional theory (DFT), augmented with a damped empirical dispersion energy term (DFT-D). Fourteen ground-state isomers have been found wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d41f879f0c9ce23e97c204012d19a85
https://pubmed.ncbi.nlm.nih.gov/18817435
https://pubmed.ncbi.nlm.nih.gov/18817435
Autor:
D. R. Salahub, S. Chrétien
Publikováno v:
Atomic clusters and nanoparticles. Agregats atomiques et nanoparticules ISBN: 9783540429081
Important concepts of Density Functional Theory (DFT) and the different types of approximation for the exchange-correlation energy functional are presented. Applications illustrate the advantages of using DFT as a computational tool and point out som
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd0bf4a00f51568cf4d241bed8610d81
https://doi.org/10.1007/3-540-45621-x_4
https://doi.org/10.1007/3-540-45621-x_4
Publikováno v:
ACS Symposium Series ISBN: 9780841236103
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb8789462e04f681df10135aba2b9e0f
https://doi.org/10.1021/bk-1999-0721.ch002
https://doi.org/10.1021/bk-1999-0721.ch002
Publikováno v:
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.
We discuss two techniques involving density functional theory (i.e., ab initio molecular dynamics simulations and frozen density functional theory) which show promise for applications directed towards understanding reactions in complex media. Prelimi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ec4a1cbe10b7c50c5de405dc8b504e62
https://pubmed.ncbi.nlm.nih.gov/9390279
https://pubmed.ncbi.nlm.nih.gov/9390279