Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Kaido Sillar"'
Publikováno v:
The Journal of Physical Chemistry Letters. 13:11595-11600
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0d1377ea0b379135822b4b6a4d8a5e5
https://doi.org/10.1021/acs.jpclett.2c03302
https://doi.org/10.1021/acs.jpclett.2c03302
Publikováno v:
Chemical Science
We perform Grand Canonical Monte Carlo simulations on a lattice of Mg2+ sites (GCMC) for adsorption of four binary A/B mixtures, CH4/N2, CO/N2, CO2/N2, and CO2/CH4, in the metal–organic framework Mg2(2,5-dioxidobenzedicarboxylate), also known as CP
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a81cc2f1a3a9efa92fc1c74fdc140218
https://pubmed.ncbi.nlm.nih.gov/34123036
https://pubmed.ncbi.nlm.nih.gov/34123036
Publikováno v:
The Journal of Physical Chemistry C. 121:12789-12799
Adsorption of carbon dioxide in the metal–organic framework CPO-27-Mg (Mg-MOF-74) is examined. We use accurate quantum chemical ab initio methods (wave function-type electron correlation methods for cluster models combined with density functional t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0335b08dad0f54737da74ac81f1aae6
https://doi.org/10.1021/acs.jpcc.7b02806
https://doi.org/10.1021/acs.jpcc.7b02806
Publikováno v:
Journal of the American Chemical Society. 138:14047-14056
For CO and N2 on Mg2+ sites of the metal–organic framework CPO-27-Mg (Mg-MOF-74), ab initio calculations of Gibbs free energies of adsorption have been performed. Combined with the Bragg-Williams/Langmuir model and taking into account the experimen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2718bfc86a2ae1151bfdad9ba6457469
https://doi.org/10.1021/jacs.6b08646
https://doi.org/10.1021/jacs.6b08646
Publikováno v:
The journal of physical chemistry letters. 8(12)
Gibbs free energies of adsorption on individual sites and the lateral (adsorbate–adsorbate) interaction energies are obtained from quantum chemical ab initio methods and molecular statistics. They define a Grand Canonical Monte Carlo (GCMC) Hamilto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c78a899e0fff85b4597b06a13bed66a
https://pubmed.ncbi.nlm.nih.gov/28586209
https://pubmed.ncbi.nlm.nih.gov/28586209
Autor:
Kaido Sillar, Joachim Sauer
Publikováno v:
Journal of the American Chemical Society. 134:18354-18365
A hybrid method that combines density functional theory for periodic structures with wave function-based electron correlation methods for finite-size models of adsorption sites is employed to calculate energies for adsorption of CH(4) onto different
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ddbd9b1b69921f8f053828ed53cdd9b2
https://doi.org/10.1021/ja307076t
https://doi.org/10.1021/ja307076t
Publikováno v:
The Journal of Physical Chemistry C. 115:21777-21784
Density functional theory is applied with a hybrid functional to which a parametrized damped 1/r6 term has been added to account for dispersion (B3LYP+D*). This method is used with periodic boundary conditions to get the structures of the adsorption
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70cc482bd370bbd2e45769e8bf9fe093
https://doi.org/10.1021/jp205869k
https://doi.org/10.1021/jp205869k
Publikováno v:
Journal of the American Chemical Society. 131:4143-4150
Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density functional theory and second-order Møller-Plesset perturbation theory (MP2) are used to calculate the interaction energies between H(2) and individual structural
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6de8878e3faf28c7bf7455fb8fcbfe4d
https://doi.org/10.1021/ja8099079
https://doi.org/10.1021/ja8099079
Autor:
Kaido Sillar, Peeter Burk
Publikováno v:
Chemical Physics Letters. 393:285-289
The three-layer ONIOM(B3LYP/6-311+G**:HF/3-21G*:MNDO) method was used to model the vibrational frequencies of acid sites in zeolite ZSM-5. Bridged OH and OD groups (both types 1 and 2) in eight crystallographically different locations were studied. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6eaac4f88353730ca7a5c658f794014
https://doi.org/10.1016/j.cplett.2004.06.039
https://doi.org/10.1016/j.cplett.2004.06.039
Autor:
Peeter Burk, Kaido Sillar
Publikováno v:
Journal of Molecular Structure: THEOCHEM. :281-290
The performance of the ONIOM method was tested in reproducing the properties of the acid sites of the zeolite ZSM-5. The acid sites in three crystallographic locations (Al3–O19(H)–Si6, Al6–O18(H)–Si9 and Al7–O17(H)–Si4) have been modelled
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d584a788ab030bd6db63e9d43712255
https://doi.org/10.1016/s0166-1280(02)00283-x
https://doi.org/10.1016/s0166-1280(02)00283-x