Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Alan T. Yeates"'
Publikováno v:
ECS Transactions. 3:33-39
A room temperature fulleride-based ionic liquid has been developed and characterized. Utilizing the trihexyl (tetradecyl) phosphonium cation, the ionic liquid [PC6C6C6C14]3 [C60]Cl was synthesized, and distinctly shows spectroscopic characteristics o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16a1db78a940d78e0c83772b3766e400
https://doi.org/10.1149/1.2798644
https://doi.org/10.1149/1.2798644
Publikováno v:
Chemical Physics Letters. 438:89-92
The AFOT formalism, which treats a molecule fragment by fragment, has hitherto been restricted to primarily π-electron systems. The method has been successfully applied to calculate the energetics and two-photon absorption properties of several orga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a4e3eac3eaf55ae533a06e0c3e888b9
https://doi.org/10.1016/j.cplett.2006.11.113
https://doi.org/10.1016/j.cplett.2006.11.113
Publikováno v:
Europhysics Letters (EPL). 71:380-386
Electronic energy level patterns of small stable, pre-designed clusters composed of In, Ga and As atoms are calculated using a multi-configuration self-consistent field approximation. The structure and composition of the clusters are chosen to reflec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94e8478d1b12730d6b581703e1d4e1f1
https://doi.org/10.1209/epl/i2005-10106-3
https://doi.org/10.1209/epl/i2005-10106-3
Publikováno v:
Synthetic Metals. 116:285-288
Poly(1,3-thienyl-squaraine) has been studied by means of semi-empirical and ab initio quantum theories. It has been found to have a very large electron affinity (>9 eV) and thus, would be unstable in the environment. The band gap of the polymer was f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10d35b7a8e18d3cb83c6142b9577a911
https://doi.org/10.1016/s0379-6779(00)00468-9
https://doi.org/10.1016/s0379-6779(00)00468-9
Publikováno v:
Chemical Physics Letters. 212:671-676
A simplified semiempirical scheme (AM1) is developed as a handy tool to calculate vibrational corrections to hyperpolarizabilities of moderately large planar conjugated systems. In formulating the scheme Born-Oppenheimer (BO) approximation is assumed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e78246f96ee83b2cbff3595fa0e116c2
https://doi.org/10.1016/0009-2614(93)85503-g
https://doi.org/10.1016/0009-2614(93)85503-g
Publikováno v:
Journal of the American Chemical Society. 115:8770-8774
The recent claim of the first isolation and 15 N NMR observation of the long-sought nitrenium ion has been revisited through extensive molecular-orbital calculations at the AM1, RHF/6-6-31G * , and MP2/6-6-31G * levels on neutral and cationic polyazi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b278681309a7af40002f10d7163d720c
https://doi.org/10.1021/ja00072a033
https://doi.org/10.1021/ja00072a033
Publikováno v:
ChemInform. 39
Chlorination and bromination reactions of thiazolo[5,4-d]thiazole led to the generation of its mono- and dihalogenated derivatives. These are the first instances of successful direct electrophilic aromatic substitution in the thiazolo[5,4-d]thiazole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09843af6047202f80109c6028e428d2c
https://doi.org/10.1002/chin.200839112
https://doi.org/10.1002/chin.200839112
Publikováno v:
Physical Review B. 74
A Hartree-Fock based (HF), multiconfiguration self-consistent field (MCSCF) method has been used to configure computationally several nonstoichiometric model pyramidal molecules of In, Ga, and As atoms with a predesigned electronic energy level struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54f42863047b8ff1243602c87bd06b0a
https://doi.org/10.1103/physrevb.74.085306
https://doi.org/10.1103/physrevb.74.085306
Publikováno v:
ACS Symposium Series ISBN: 9780841238060
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c32001abdb6bd314ac188a89be4796b5
https://doi.org/10.1021/bk-2005-0891.ch020
https://doi.org/10.1021/bk-2005-0891.ch020
