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1 th a bandgap of 1.38 eV, high mobility, deep highest occupied molecular orbital.
2 s triggered by removing an electron from the highest occupied molecular orbital.
3 osahedral Au(13) core of the particle in the highest occupied molecular orbital.
4 l electron density in the relevant frontier (highest occupied) molecular orbital.
5 ing from moderate to high (59-98 meV for the highest occupied molecular orbitals, 63-97 meV for the l
6 challenging because the high energy of their highest occupied molecular orbital and low energy of the
7 gned to possess a high hole mobility and low highest occupied molecular orbital and lowest unoccupied
8 band gap by controlling the energies of the highest occupied molecular orbital and lowest unoccupied
9 rence between electron transport through the highest occupied molecular orbital and the lowest unoccu
10 guration with a large energy gap between the highest occupied molecular orbital and the lowest unoccu
11 lecule is expected to have a gap between the highest occupied molecular orbital and the lowest unoccu
12 with charge transport primarily through the highest occupied molecular orbital, as shown by our comp
13 nic's lowest unoccupied molecular orbital or highest occupied molecular orbital but can be explained
14 -)), pKas of the amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific
17 h as percent buried volume (%V(bur)) and the highest occupied molecular orbital energy (E(HOMO)), tha
18 organic HTLs, we demonstrate that the HTL's highest occupied molecular orbital energy dictates behav
22 tatively with two independent variables: the highest-occupied molecular orbital energy (E(HOMO)) defi
23 flecting the electron density contour of the highest occupied molecular orbital exhibited four bright
24 ipole decreases and the average value of the highest occupied molecular orbital for each water molecu
26 most intense transition from the low-energy highest occupied molecular orbital (HOMO) -> lowest unoc
27 l interactions that result in a Co/ppy(pai*) highest occupied molecular orbital (HOMO) and a lowest u
29 thalpies (BDE), dipole moments, logP values, highest occupied molecular orbital (HOMO) and lowest uno
30 result of lowering the energies of both the highest occupied molecular orbital (HOMO) and lowest uno
31 and chemical reactivity descriptors based on highest occupied molecular orbital (HOMO) and lowest uno
32 on of tridecacene, a reduced gap between the highest occupied molecular orbital (HOMO) and the lowest
33 lectronic shells and a large gap between the highest occupied molecular orbital (HOMO) and the lowest
34 uctive quantum interference (QI) between the highest occupied molecular orbital (HOMO) and the lowest
35 lecules with a target energy gap between the highest occupied molecular orbital (HOMO) and the lowest
36 from the electrostatic dislocation of indole highest occupied molecular orbital (HOMO) charge density
39 Compared to NFBDT, NCBDT exhibits upshifted highest occupied molecular orbital (HOMO) energy level m
40 free ligand) is qualitatively related to the highest occupied molecular orbital (HOMO) energy levels
41 bly reduced anionic species suggest that the highest occupied molecular orbital (HOMO) has mixed meta
42 s: the incipient doped surface-H(2) adduct's highest occupied molecular orbital (HOMO) incorporates t
43 unit in these copolymers to provide a deeper highest occupied molecular orbital (HOMO) level for obta
44 e as-prepared conjugated molecules exhibit a highest occupied molecular orbital (HOMO) level of -4.82
45 sitivity is further enhanced by lowering the highest occupied molecular orbital (HOMO) level of the n
46 cause a reduction of the band gap, a higher highest occupied molecular orbital (HOMO) level, a lower
47 high value is explained by the nature of the highest occupied molecular orbital (HOMO) localized on t
48 it from an exciplex state formed between the highest occupied molecular orbital (HOMO) of N,N'-bis(1-
49 O of support reduces its energy gap with the highest occupied molecular orbital (HOMO) of Pd(1) atoms
50 faster with TCO compared to BCN because the highest occupied molecular orbital (HOMO) of TCO is sign
51 ydropyridines due to the higher level of the highest occupied molecular orbital (HOMO) of the conside
52 On the basis of computational studies, the highest occupied molecular orbital (HOMO) of this ligand
53 rst appearing on an aromatic ring (i.e., the highest occupied molecular orbital (HOMO) or HOMO-n (n >
54 ar electronic states energetically below the highest occupied molecular orbital (HOMO) should contrib
55 Key findings include that (1) differences in highest occupied molecular orbital (HOMO) symmetries dic
56 h the nonfullerene SMA and a slightly higher highest occupied molecular orbital (HOMO) than the host
57 itably chosen mutants provided a test of the highest occupied molecular orbital (HOMO) wave function
58 onating ligands, the metal-metal bond is the highest occupied molecular orbital (HOMO) with a "bent"
59 th nonradical units rectify currents via the highest occupied molecular orbital (HOMO) with a rectifi
60 f up to ~600 as in the ionization out of the highest occupied molecular orbital (HOMO) with a strong
61 ft anodically from 1 to 3, consistent with a highest occupied molecular orbital (HOMO) with significa
62 of the electron density distribution of the highest occupied molecular orbital (HOMO), for the chlor
63 of the optical band gap is attributed to the highest occupied molecular orbital (HOMO)-lowest unoccup
64 l azulene core for 9, which showed a smaller highest occupied molecular orbital (HOMO)-lowest unoccup
65 idyl-ruthenium complex resulted in decreased highest occupied molecular orbital (HOMO)-lowest unoccup
66 the pi component of which contributes to the highest occupied molecular orbital (HOMO)-with a Ge-cent
68 Ag/O2C interface, this system decouples the highest occupied molecular orbital (HOMO, which is local
69 y, with a high energy gap of 5.24 eV and low Highest Occupied Molecular Orbitals (HOMO) and Lowest Un
71 ronvolts) above or below the gap between the highest-occupied molecular orbital (HOMO) and the lowest
72 (+), (LUMO)(T), falls in the gap between the highest occupied molecular orbital, (HOMO)(D), and the (
73 tional theory calculations revealed that the highest occupied molecular orbitals (HOMOs) are localize
74 tructure calculations that indicate that the highest occupied molecular orbital is more disperse in t
75 etween P3HT and PEHTPPD-BT components in the highest occupied molecular orbital is proposed as a majo
76 cinity of the anthracenes indicates that the highest occupied molecular orbital is the predominant me
78 bulk heterojunction exhibit almost the same highest occupied molecular orbital level, yet exhibit ve
79 ness of catalysts against hydration with the highest occupied molecular orbital levels of a set of li
80 ical band gap, which signifies the tuning of highest occupied molecular orbital-lowest unoccupied mol
81 orrelate with the computationally determined highest occupied molecular orbital-lowest unoccupied mol
82 oth their steric (pore size) and electronic (highest occupied molecular orbital-lowest unoccupied mol
83 tion energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied mol
84 ectral range into the near infrared, and low highest occupied molecular orbital-lowest unoccupied mol
85 SCE in THF, which is consitent with the wide highest occupied molecular orbital-lowest unoccupied mol
86 erve to modify the photophysical properties, highest occupied molecular orbital-lowest unoccupied mol
87 ction effects (such as those associated with highest occupied molecular orbital-lowest unoccupied mol
88 cyclobutadiene, which imbues it with a small highest occupied molecular orbital-lowest unoccupied mol
90 t general anesthetics perturb and extend the highest occupied molecular orbital of a nine-residue alp
91 antitative estimate for the alignment of the highest occupied molecular orbital of cyclopentene with
95 ed on the fullerene cage, in contrast to the highest occupied molecular orbital of the Sc(3)N@I(h)-C(
97 the finding of strong delocalization of the highest occupied molecular orbitals of GC by theoretical
98 The symmetry of the lowest unoccupied and highest occupied molecular orbitals of PDI results in si
99 conjugate acid are evaluated along with the highest occupied molecular orbitals of the anions in rel
100 tacks near the amine region by examining the highest occupied molecular orbitals of the polyfluoroalk
101 The theoretical results showed that the highest occupied molecular orbitals of the radical precu
102 ynthetic investigations demonstrate that the highest-occupied molecular orbitals of the mono- and dia
103 consistent with field-induced ionization of highest occupied molecular orbitals or interface states
104 ies to dyes with significantly more negative highest occupied molecular orbital potentials that absor
105 tive energies of the porphyrin versus linker highest occupied molecular orbitals strongly influence t
106 tron in the spin-up channel excited from the highest occupied molecular orbital to the lowest unoccup
107 tion bands that correspond to an alpha-homo (highest occupied molecular orbital) to alpha-lumo (lowes
108 his finding to a strain-induced shift of the highest occupied molecular orbital towards the Fermi lev
109 ehavior is attributed to the position of the highest occupied molecular orbital, which dwells in a re