Zobrazeno 1 - 10
of 161
pro vyhledávání: '"Brett I. Dunlap"'
Publikováno v:
The Journal of Physical Chemistry C. 122:2832-2839
We report density functional theory calculations investigating the adsorption of the organophosphate nerve agent sarin (GB) on clean (101), (001)-(1 × 4), and (001)-(1 × 1) surfaces of anatase titanium dioxide (TiO2). Our calculations show that GB
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4fd1dc81d36a61ca56be30fe82d3877
https://doi.org/10.1021/acs.jpcc.7b11509
https://doi.org/10.1021/acs.jpcc.7b11509
Publikováno v:
Chemical Science. 9:7126-7132
The aqueous proton displays an anomalously large diffusion coefficient that is up to 7 times that of similarly sized cations. There is general consensus that the proton achieves its high diffusion through the Grotthuss mechanism, whereby protons hop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fe246ab15d281144c611e3f0182f811
https://doi.org/10.1039/c8sc01253a
https://doi.org/10.1039/c8sc01253a
Publikováno v:
Journal of Polymer Science Part B: Polymer Physics. 55:1103-1109
Proton transport is essential in many areas of chemistry and biology and is especially important in the fields of proton exchange membrane fuel cells and biocompatible, protonic semiconductors. These devices make use of membranes to control the flow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42ab8e755dd03e868592ba99a344965c
https://doi.org/10.1002/polb.24361
https://doi.org/10.1002/polb.24361
Autor:
Evan R. Glaser, Junkai Hu, Peter Y. Zavalij, Lauren Stevens, Brett I. Dunlap, Melanie Moses-DeBusk, Yi Wang, Kit H. Bowen, Bryan W. Eichhorn
Publikováno v:
Journal of the American Chemical Society. 139:619-622
K5Sb4 and K3Sb7 Zintl ion precursors react with Pd(PPh3)4 in ethylenediamine/toluene/PBu4+ solutions to give crystals of Sb@Pd12@Sb20n–/PBu4+ salts, where n = 3, 4. The clusters are structurally identical in the two charge states, with nearly perfe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d84daa777668dbba8fde7d11bf8d05e0
https://doi.org/10.1021/jacs.6b12109
https://doi.org/10.1021/jacs.6b12109
Publikováno v:
Physical Review A. 99
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcb9e269e5564b6e91ebfc87c4ad5ca1
https://doi.org/10.1103/physreva.99.022502
https://doi.org/10.1103/physreva.99.022502
Publikováno v:
The Journal of chemical physics. 147(7)
The computation of s-type Gaussian pseudopotential matrix elements involving low powers of the distance from the pseudopotential center using Gaussian orbitals can be reduced to familiar integrals. They may be directly expressed as either simple thre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78f963c6788e6c0b6b904ac07aecb671
https://pubmed.ncbi.nlm.nih.gov/28830154
https://pubmed.ncbi.nlm.nih.gov/28830154
Autor:
Yi, Wang, Melanie, Moses-DeBusk, Lauren, Stevens, Junkai, Hu, Peter, Zavalij, Kit, Bowen, Brett I, Dunlap, Evan R, Glaser, Bryan, Eichhorn
Publikováno v:
Journal of the American Chemical Society. 139(2)
K
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ef632f4c7478fb67cd80b2bbc440873d
https://pubmed.ncbi.nlm.nih.gov/28013538
https://pubmed.ncbi.nlm.nih.gov/28013538
Publikováno v:
Solid State Ionics. 253:130-136
The stability of the fast ion conducting cubic phase of zirconia has been investigated using atomistic molecular dynamics to determine the effect of clustering of dopant ions for zirconia containing 11 mol% of yttria or scandia stabilizing additive.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::785cc95e5420a36dfb9eb5f267d6f7d6
https://doi.org/10.1016/j.ssi.2013.08.042
https://doi.org/10.1016/j.ssi.2013.08.042
Autor:
Mark C. Palenik, Brett I. Dunlap
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of $N_d$ de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68f953bc3c901f7f738041120ea12b89
http://arxiv.org/abs/1607.05711
http://arxiv.org/abs/1607.05711
Autor:
Mark C. Palenik, Brett I. Dunlap
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a potential. Densit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::334c593c334cb548577e130c2ebbca86