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1 injection and hole injection-related to the highest occupied and lowest unoccupied molecular orbital
2 led to considerable charge distribution over highest occupied and lowest unoccupied molecular orbital
3 NBT dramatically decreased the energy of the highest occupied and lowest unoccupied molecular orbital
4 demonstrate the near-complete separation of highest occupied and lowest unoccupied molecular orbital
5 nomers in the repeating units decreases, the highest occupied and lowest unoccupied molecular orbital
6 uidelines requires only the knowledge of the highest occupied and lowest unoccupied orbital of the mo
7 ients and decreasing energy gaps between the highest occupied and lowest unoccupied orbitals (i.e., E
8 suggest an emerging optical gap between the highest occupied and lowest unoccupied orbitals in the n
9 pic data showing an emerging gap between the highest occupied and lowest unoccupied orbitals of 0.4 t
10 s and transient absorption spectroscopy, the highest occupied and lowest unoccupied orbitals of NH2-M
13 ctral function of Nb(3)Br(8): the top of the highest occupied band along the out-of-plane direction k
14 DFT calculations reveal dispersion of the highest occupied band both within the 2D polymer layers
16 e a deep-red color due to penetration of the highest occupied catechol levels into the band gap of th
17 of 3, 5, 7, 9, and 10 suggest that it is the highest occupied delocalized pi-MO of 3 that is primaril
18 ties such as lowest unoccupied (E(LUMO)) and highest occupied (E(HOMO)) molecular orbital energies, a
19 sting hole in the density of states near the highest occupied electronic levels of what might be comp
20 extent by the energy difference between the highest occupied energy level (HOMO) of the metal and th
21 espect to the Fermi level (the energy of the highest occupied level in the electronic system), but co
23 rroborated by DFT calculations show that the highest occupied MO of ZCPh+* has little spin (charge) d
24 ide, the decreased shielding arises from the highest occupied MO, which is a nonbonding linear combin
25 -)), pKas of the amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific
27 most intense transition from the low-energy highest occupied molecular orbital (HOMO) -> lowest unoc
28 l interactions that result in a Co/ppy(pai*) highest occupied molecular orbital (HOMO) and a lowest u
30 and chemical reactivity descriptors based on highest occupied molecular orbital (HOMO) and lowest uno
31 thalpies (BDE), dipole moments, logP values, highest occupied molecular orbital (HOMO) and lowest uno
32 result of lowering the energies of both the highest occupied molecular orbital (HOMO) and lowest uno
33 lecules with a target energy gap between the highest occupied molecular orbital (HOMO) and the lowest
34 on of tridecacene, a reduced gap between the highest occupied molecular orbital (HOMO) and the lowest
35 lectronic shells and a large gap between the highest occupied molecular orbital (HOMO) and the lowest
36 uctive quantum interference (QI) between the highest occupied molecular orbital (HOMO) and the lowest
37 from the electrostatic dislocation of indole highest occupied molecular orbital (HOMO) charge density
40 Compared to NFBDT, NCBDT exhibits upshifted highest occupied molecular orbital (HOMO) energy level m
41 free ligand) is qualitatively related to the highest occupied molecular orbital (HOMO) energy levels
42 bly reduced anionic species suggest that the highest occupied molecular orbital (HOMO) has mixed meta
43 s: the incipient doped surface-H(2) adduct's highest occupied molecular orbital (HOMO) incorporates t
44 unit in these copolymers to provide a deeper highest occupied molecular orbital (HOMO) level for obta
45 e as-prepared conjugated molecules exhibit a highest occupied molecular orbital (HOMO) level of -4.82
46 sitivity is further enhanced by lowering the highest occupied molecular orbital (HOMO) level of the n
47 cause a reduction of the band gap, a higher highest occupied molecular orbital (HOMO) level, a lower
48 high value is explained by the nature of the highest occupied molecular orbital (HOMO) localized on t
49 it from an exciplex state formed between the highest occupied molecular orbital (HOMO) of N,N'-bis(1-
50 O of support reduces its energy gap with the highest occupied molecular orbital (HOMO) of Pd(1) atoms
51 faster with TCO compared to BCN because the highest occupied molecular orbital (HOMO) of TCO is sign
52 ydropyridines due to the higher level of the highest occupied molecular orbital (HOMO) of the conside
53 On the basis of computational studies, the highest occupied molecular orbital (HOMO) of this ligand
54 rst appearing on an aromatic ring (i.e., the highest occupied molecular orbital (HOMO) or HOMO-n (n >
55 ar electronic states energetically below the highest occupied molecular orbital (HOMO) should contrib
56 Key findings include that (1) differences in highest occupied molecular orbital (HOMO) symmetries dic
57 h the nonfullerene SMA and a slightly higher highest occupied molecular orbital (HOMO) than the host
58 itably chosen mutants provided a test of the highest occupied molecular orbital (HOMO) wave function
59 onating ligands, the metal-metal bond is the highest occupied molecular orbital (HOMO) with a "bent"
60 th nonradical units rectify currents via the highest occupied molecular orbital (HOMO) with a rectifi
61 f up to ~600 as in the ionization out of the highest occupied molecular orbital (HOMO) with a strong
62 ft anodically from 1 to 3, consistent with a highest occupied molecular orbital (HOMO) with significa
63 of the electron density distribution of the highest occupied molecular orbital (HOMO), for the chlor
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 of the optical band gap is attributed to the highest occupied molecular orbital (HOMO)-lowest unoccup
67 the pi component of which contributes to the highest occupied molecular orbital (HOMO)-with a Ge-cent
69 Ag/O2C interface, this system decouples the highest occupied molecular orbital (HOMO, which is local
70 challenging because the high energy of their highest occupied molecular orbital and low energy of the
71 band gap by controlling the energies of the highest occupied molecular orbital and lowest unoccupied
72 gned to possess a high hole mobility and low highest occupied molecular orbital and lowest unoccupied
73 rence between electron transport through the highest occupied molecular orbital and the lowest unoccu
74 guration with a large energy gap between the highest occupied molecular orbital and the lowest unoccu
75 lecule is expected to have a gap between the highest occupied molecular orbital and the lowest unoccu
76 nic's lowest unoccupied molecular orbital or highest occupied molecular orbital but can be explained
78 h as percent buried volume (%V(bur)) and the highest occupied molecular orbital energy (E(HOMO)), tha
79 organic HTLs, we demonstrate that the HTL's highest occupied molecular orbital energy dictates behav
83 flecting the electron density contour of the highest occupied molecular orbital exhibited four bright
84 ipole decreases and the average value of the highest occupied molecular orbital for each water molecu
85 tructure calculations that indicate that the highest occupied molecular orbital is more disperse in t
86 etween P3HT and PEHTPPD-BT components in the highest occupied molecular orbital is proposed as a majo
87 cinity of the anthracenes indicates that the highest occupied molecular orbital is the predominant me
89 bulk heterojunction exhibit almost the same highest occupied molecular orbital level, yet exhibit ve
90 ness of catalysts against hydration with the highest occupied molecular orbital levels of a set of li
91 t general anesthetics perturb and extend the highest occupied molecular orbital of a nine-residue alp
92 antitative estimate for the alignment of the highest occupied molecular orbital of cyclopentene with
96 ed on the fullerene cage, in contrast to the highest occupied molecular orbital of the Sc(3)N@I(h)-C(
98 ies to dyes with significantly more negative highest occupied molecular orbital potentials that absor
99 tron in the spin-up channel excited from the highest occupied molecular orbital to the lowest unoccup
100 his finding to a strain-induced shift of the highest occupied molecular orbital towards the Fermi lev
102 tion bands that correspond to an alpha-homo (highest occupied molecular orbital) to alpha-lumo (lowes
103 (+), (LUMO)(T), falls in the gap between the highest occupied molecular orbital, (HOMO)(D), and the (
104 with charge transport primarily through the highest occupied molecular orbital, as shown by our comp
105 ehavior is attributed to the position of the highest occupied molecular orbital, which dwells in a re
106 ical band gap, which signifies the tuning of highest occupied molecular orbital-lowest unoccupied mol
107 orrelate with the computationally determined highest occupied molecular orbital-lowest unoccupied mol
108 erve to modify the photophysical properties, highest occupied molecular orbital-lowest unoccupied mol
109 ction effects (such as those associated with highest occupied molecular orbital-lowest unoccupied mol
110 cyclobutadiene, which imbues it with a small highest occupied molecular orbital-lowest unoccupied mol
111 oth their steric (pore size) and electronic (highest occupied molecular orbital-lowest unoccupied mol
112 tion energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied mol
113 ectral range into the near infrared, and low highest occupied molecular orbital-lowest unoccupied mol
114 SCE in THF, which is consitent with the wide highest occupied molecular orbital-lowest unoccupied mol
119 y, with a high energy gap of 5.24 eV and low Highest Occupied Molecular Orbitals (HOMO) and Lowest Un
121 tional theory calculations revealed that the highest occupied molecular orbitals (HOMOs) are localize
122 the finding of strong delocalization of the highest occupied molecular orbitals of GC by theoretical
123 The symmetry of the lowest unoccupied and highest occupied molecular orbitals of PDI results in si
124 conjugate acid are evaluated along with the highest occupied molecular orbitals of the anions in rel
125 tacks near the amine region by examining the highest occupied molecular orbitals of the polyfluoroalk
126 The theoretical results showed that the highest occupied molecular orbitals of the radical precu
127 consistent with field-induced ionization of highest occupied molecular orbitals or interface states
128 tive energies of the porphyrin versus linker highest occupied molecular orbitals strongly influence t
129 ing from moderate to high (59-98 meV for the highest occupied molecular orbitals, 63-97 meV for the l
130 ronvolts) above or below the gap between the highest-occupied molecular orbital (HOMO) and the lowest
131 tatively with two independent variables: the highest-occupied molecular orbital energy (E(HOMO)) defi
132 ynthetic investigations demonstrate that the highest-occupied molecular orbitals of the mono- and dia
134 et-triplet gap (37.05 kcal/mol) and a narrow highest occupied molecule orbital (HOMO)-lowest unoccupi
135 he molecular formula to tailor the frontier (highest occupied or lowest unoccupied) molecular orbital
136 in the structures and that the energy of the highest occupied orbital can be controlled to a large ex
139 esults in a less than optimal overlap of the highest occupied orbital of the ligand with the lowest u
141 manipulate orbital gaps, the symmetry of the highest occupied orbital, and the adopted electronic sta
142 -ZnP/CNT increases the splitting between the highest occupied orbitals of the two subsystems, reduces
145 lized inside the silsesquioxane cage and the highest occupied state (pi state on stilbene), however,
147 dy, we use the anti-bonding character of the highest-occupied valence band as an efficient descriptor