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1 ses from the occupation of a sigma and a pai frontier orbital.
2 ach to the Mn(v) horizontal lineO (dpi-ppi)* frontier orbital.
3 cilitate the energetic alignment of reactant frontier orbitals.
4 es of A-site cations that affects perovskite frontier orbitals.
5 actions of the metal d-states with adsorbate frontier orbitals.
6 nity of PVPP towards phenols is related with frontier orbitals.
7 mall energy differences between all adjacent frontier orbitals.
8 g and thereby obtaining information on their frontier orbitals.
9 ificantly different relative energies of the frontier orbitals.
10 atives is the small energy gap between their frontier orbitals.
11 nique delocalization of electrons within the frontier orbitals.
12 m, apparently imitating the transition-metal frontier orbitals.
13 and N-I bond sigma* orbitals, rendering them frontier orbitals.
14  groups of the donor (those derived from the frontier orbitals 2e and 6a(1) of the isolated methoxy g
15 I) d(pi) orbital and one of the two thiolate frontier orbitals, a condition that is absent in the Fe(
16                                   Charge and frontier orbital analyses suggest that charge transfer m
17              The optical spectra, along with frontier orbital analysis, show that the assumption that
18 tional theory calculations elucidate how the frontier orbitals and delocalization of radicals facilit
19                                  Analysis of frontier orbitals and geometries, B3LYP/6-31G(d)//B3LYP/
20 iate bandgaps, suitable energy levels of the frontier orbitals, and high intrinsic charge mobility.
21 etal delocalization of holes is important in frontier orbitals, and the even simpler ladder C model p
22 etal delocalization of holes is important in frontier orbitals, and the even simpler ladder C model p
23 udinal strain due to a level crossing of the frontier orbitals at the topological phase transition.
24  and energy matching of uranium and antimony frontier orbitals, but comparison to isostructural urani
25 rized using electrostatic potential maps and frontier orbital calculations.
26     Full photochemical, electrochemical, and frontier orbital characterization of the cyclometalated
27 ate the nature of the ground state energies, frontier orbital characters, excited state transitions,
28 al similarities in the molecular lengths and frontier-orbital compositions, experimental and computat
29 unique feature can be rationalized using the frontier orbital concept and has significant implication
30                                          The frontier orbitals consistently and simply indicate high
31 generally be classified as either charge- or frontier orbital-controlled; instead, our results indica
32 and, conventional reactivity indices such as frontier orbital density take only the electronic state
33  push-pull chromophores were investigated by frontier orbital depictions, electrostatic potential map
34 the electronic gap and a modification of the frontier orbitals directly associated with the formation
35 trate that sliding induces a reversal of the frontier orbital distribution on the upper and lower lay
36 rovides direct insights into the dynamics of frontier orbitals during the I-CN bond cleavage process.
37 dealized C3 symmetry) with doubly degenerate frontier orbitals, (e)(3) = [|mL +/- 2>](3) = [x(2) - y(
38 structure highlights the controlling role of frontier orbital effects underpinning the catalytic perf
39  on individual MD snapshots show significant frontier orbital electronic population on the bridge in
40 onic decoupling to investigate geometric and frontier orbital electronic properties of almost undistu
41          We show for the first time that the frontier orbital energetics (conduction band minimum (CB
42                           Despite similar Ti frontier orbital energies demonstrated by these spectra,
43  such as M-C bond lengths, spin density, and frontier orbital energies identify the M-C distance as a
44                                 Manipulating frontier orbital energies of aromatic molecules with sub
45  energy of the deep blue dopant and the high frontier orbital energies of hosts needed to transport c
46                Moreover, calculations on the frontier orbital energies of PhobPMe isomers and their b
47  data, in terms of the absolute and relative frontier orbital energies of their constituent [porphina
48 e borane moiety has a distinct impact on the frontier orbital energies, thus leading to altered elect
49 (2)pai(0) or sigma(0)pai(2)) by altering the frontier orbital energies.
50 yl)phenyl)thiophene) was found to have lower frontier orbital energy levels (HOMO/LUMO=-5.9/-4.0 eV)
51 t array of chemical structures, customizable frontier orbital energy levels and bandgap structures, a
52 1,2,5]thiadiazole) (E-BBTD-E)} that regulate frontier orbital energy levels and progressively increas
53 te that modulation of semiconducting polymer frontier orbital energy levels can drive spectral shifts
54  the devices is related to the offset of the frontier orbital energy levels of the donor and acceptor
55 tching is that it induces a downshift of the frontier orbital energy levels of the station it is on (
56                                              Frontier orbital energy matching between the reactive co
57  complexes, quantum chemical parameters like frontier orbital energy-HOMO-LUMO energy gap, hardness a
58 ptor groups where an overlap between the two frontier orbitals exists in the bridging carborane clust
59     This reflects both the dependence of the frontier orbitals for the semiconducting nanotubes on th
60 important finding in our simulations is that frontier orbitals HOMO and LUMO undergo substantial stab
61  and theoretical assessment of the resultant frontier orbitals, however, we suggest that the electron
62 ant than the symmetries of the substituent's frontier orbitals in determining the mode of bond locali
63 -orbit coupling in lifting the degeneracy of frontier orbitals in highly symmetric thallium cluster a
64 itu results in a dramatic realignment of the frontier orbitals, increasing the conductance to 1 G(0)
65 ith the carbonyl compounds, and (4) negative frontier orbital interaction values DeltaDeltaE(PhC(O)H)
66 ity index, Omega, based on electrostatic and frontier orbital interactions gives a good correlation w
67 imensional aromaticity as a result of strong frontier orbital interactions.
68  or HOMO/LUMO orbitals for the spin-pairing/(frontier) orbital interactions and molecular electrostat
69 y of femtosecond X-ray spectroscopy to probe frontier-orbital interactions with atom specificity.
70 of solvation on the relative energies of the frontier orbitals is equally important and may even reve
71 tures and discernible activity trends at the frontier orbital level: (1) increasing the number of flu
72 enhanced tetrazine reactivity by influencing frontier-orbital levels and increasing dispersion forces
73 ne reactivity is governed by an interplay of frontier-orbital levels, dispersion forces, and conforma
74 h the pi* orbital of the ligand, making both frontier orbitals localized at the organic linker.
75 ensity functional theory methods, the ligand frontier orbital lying closer to the Fermi energy of the
76                             Despite marginal frontier orbital mixing in the ground configuration, alm
77                  A simplified version of the frontier orbital model for a noncovalent dimer is used t
78 , using a simplified version of the diabatic frontier orbital model of singlet fission (SF).
79                             The DFT-computed frontier orbital of the relevant protein segments sugges
80                                          The frontier orbitals of 4 are shown to consist of two stron
81 f photogenerated electrons and holes between frontier orbitals of adjacent, weakly interacting oligom
82 markable effects on the energy levels of the frontier orbitals of Au25(SR)18(-) nanoclusters.
83  provide the tools to visualize not only the frontier orbitals of chemical reaction partners and prod
84 suggest that the effect of borylation on the frontier orbitals of each donor helps to explain differe
85                                          The frontier orbitals of each of these species have been inv
86 mented by analyzing the electron density and frontier orbitals of key reaction intermediates.
87 al data and an analysis of the DFT-predicted frontier orbitals of likely intermediates, were used to
88                                          The frontier orbitals of the (nacnac)Cr(II) fragment direct
89                Calculation of the charge and frontier orbitals of the aromatic donor (HOMO) and the N
90    Further spin density distribution and the frontier orbitals of the computed species suggest that t
91 (2)O decomposition in terms of the lineup of frontier orbitals of the N(2)O/N(2)O(-) and O(2)(-)/O(2)
92 rier for the coupling reaction involving the frontier orbitals of the oxyl and hydroxy reactant inter
93 ering dynamics perturbed the energies of the frontier orbitals of these structures, as determined thr
94 culations have revealed the concentration of frontier orbitals on the fullerene cage and a narrow dis
95                            Inspection of the frontier orbital ordering of 1 shows a relatively small
96 trends, we develop a descriptor based on the frontier orbital orientation of graphene.
97 ng a descriptor approach based on graphene's frontier orbital orientation, we can understand the chan
98 e show that mesomeric effects delocalize the frontier orbitals over the substituents recovering stron
99 ction were also probed by Fukui function and frontier-orbital overlap analysis in combination with pr
100       Critical exposition on the germanium's frontier orbitals participations evokes the key challeng
101                                            A frontier orbital perspective, looking at the interaction
102 orbital description, which provides a set of frontier orbitals populated by Fe 3d electrons.
103                   A detailed analysis of the frontier orbitals provided by the electronic structure c
104 e changes to the electronic structure of the frontier orbitals, relevant to the photocatalytic activi
105                                            A frontier orbital scheme provides molecular insight into
106  the electronic exchange interactions in the frontier orbitals (spin-up and -down transitions).
107 ributed to spin-phonon coupling and improved frontier orbital structure.
108                           An analysis of the frontier orbitals suggests this superexchange pathway to
109  energy of the singly occupied pai* superoxo frontier orbital that serves as the electron acceptor in
110 ir highly delocalized pai-systems, low-lying frontier orbitals that stabilize otherwise highly reacti
111 ed wide enough to include one of the cluster frontier orbitals, the current blockade is lifted and ch
112 y research implicating the tunability of the frontier orbitals through avant-garde approaches such as
113 tems is not straightforward, as aligning the frontier orbitals to E(F) is hard to control(9).
114 ons between the arene anchor and the uranium frontier orbitals, whereas complexes 3 and 3-crypt are b
115                           It is found that a frontier orbital which is a mixing state between the e(g
116 e electron affinity and maintain delocalized frontier orbitals while significantly decreasing the tra
117 energy conformation maximizes overlap of the frontier orbitals while simultaneously minimizing interm
118  N(2) to two Zr centers, availability of the frontier orbitals with appropriate symmetry, and inflexi
119  1-M based on the energy of the edge metal's frontier orbitals with respect to those of the cluster s
120 sitions for the agents tested and overlap of frontier orbitals within the nucleophilic loci of the NC

 
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