Detalles de la búsqueda
1.
Theoretical study of fructose adsorption and conversion to trioses on metal-organic frameworks.
Phys Chem Chem Phys;
26(14): 11105-11112, 2024 Apr 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-38530640
2.
A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules.
J Phys Chem A;
128(6): 1163-1172, 2024 Feb 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38320398
3.
A polarizable valence electron density based force field for high-energy interactions between atoms and molecules.
J Chem Phys;
160(23)2024 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-38904408
4.
Multi-layer inverse design of vertical grating couplers for high-density, commercial foundry interconnects.
Opt Express;
30(17): 31058-31072, 2022 Aug 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-36242197
5.
Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium-sulfur batteries using density functional theory.
Phys Chem Chem Phys;
24(15): 8604-8623, 2022 Apr 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-35363239
6.
Sensing the ortho Positions in C6Cl6 and C6H4Cl2 from Cl2- Formation upon Molecular Reduction.
Molecules;
27(15)2022 Jul 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-35956769
7.
Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal-organic framework NU-1000: a density functional theory study.
Phys Chem Chem Phys;
22(24): 13622-13628, 2020 Jun 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-32519733
8.
Phenol Tautomerization Catalyzed by Acid-Base Pairs in Lewis Acidic Beta Zeolites: A Computational Study.
Chemphyschem;
20(16): 2122-2126, 2019 08 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-31237987
9.
Computational study of the carbonyl-ene reaction between formaldehyde and propylene encapsulated in coordinatively unsaturated metal-organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn).
Phys Chem Chem Phys;
21(5): 2783-2789, 2019 Jan 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-30667007
10.
Total and partial electron impact ionization cross sections of fusion-relevant diatomic molecules.
J Chem Phys;
150(2): 024306, 2019 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-30646716
11.
Furfural to Furfuryl Alcohol: Computational Study of the Hydrogen Transfer on Lewis Acidic BEA Zeolites and Effects of Cation Exchange and Tetravalent Metal Substitution.
Inorg Chem;
57(11): 6599-6605, 2018 Jun 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-29767963
12.
A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal-organic framework Fe3(btc)2: formation of propylene oxide and competing reactions.
Phys Chem Chem Phys;
20(9): 6726-6734, 2018 Feb 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-29457810
13.
Is acute pulmonary embolism more severe in the presence of obstructive sleep apnea? Results from an observational cohort study.
J Thromb Thrombolysis;
46(2): 253-259, 2018 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-29675617
14.
Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl- and Br.
J Chem Phys;
148(7): 074301, 2018 Feb 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-29471640
15.
Isomer Selectivity in Low-Energy Electron Attachment to Nitroimidazoles.
Chemistry;
23(52): 12892-12899, 2017 Sep 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-28695572
16.
Coordinatively Unsaturated Metal-Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT Calculations.
Inorg Chem;
56(22): 14005-14012, 2017 Nov 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-29083883
17.
Ethane C-H bond activation on the Fe(iv)-oxo species in a Zn-based cluster of metal-organic frameworks: a density functional theory study.
Phys Chem Chem Phys;
19(5): 3782-3791, 2017 Feb 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-28102374
18.
Ethylene Epoxidation with Nitrous Oxide over Fe-BTC Metal-Organic Frameworks: A DFT Study.
Chemphyschem;
17(21): 3416-3422, 2016 Nov 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-27605355
19.
Experimental evidence for the influence of charge on the adsorption capacity of carbon dioxide on charged fullerenes.
Phys Chem Chem Phys;
18(4): 3048-55, 2016 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-26739363
20.
A DFT Study of Tungsten-Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site.
Chemphyschem;
16(15): 3334-9, 2015 Oct 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-26264221