ライフサイエンスコーパス: frontier molecular orbital

1 ble to bridge and the energy position of the frontier molecular orbital.

2 by analyzing the PJT interaction between the frontier molecular orbitals.

3 This is supported by the calculated frontier molecular orbitals.

4 he tunneling current is not dominated by the frontier molecular orbitals.

5 ns of delocalized dioxolene (SQ/Cat) valence frontier molecular orbitals.

6 culation was realized to get knowledge about frontier molecular orbitals.

7 ualitatively understood by a simple model of frontier molecular orbitals.

8 ation, these XFs display spatially separated frontier molecular orbitals, allowing the HOMO or the LU

9 We track the frontier molecular orbitals along the intrinsic reaction

10 mplexes exhibited larger energy gaps between frontier molecular orbitals and >0.2 V more negative red

11 The frontier molecular orbitals and natural bond orbitals we

12 atively evaluated and rationalized analyzing frontier molecular orbitals and populations.

13 which is rationalized by examination of the frontier molecular orbitals and steric considerations.

14 l dependence of o-electron delocalization in frontier molecular orbitals are quite different in alkan

15 pendence of sigma-electron delocalization in frontier molecular orbitals are quite different in alkan

16 proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrare

17 heteroatoms is not only effective in tuning frontier molecular orbitals, but also possible for formi

18 This redox behavior is consistent with the frontier molecular orbitals calculated for BB3 and BB4 a

19 Frontier molecular orbital calculations indicate a domin

20 Several parameters, such as frontier molecular orbitals, density of states, binding

21 es not correlate especially well with either frontier molecular orbital descriptors or solvation desc

22 The localized frontier molecular orbitals (DFT studies) and the solven

23 cyclic voltammetry measurements to evaluate frontier molecular orbital energetics and intermolecular

24 amma2 isoform; while the fragment length and frontier molecular orbital energetics correlated with a

25 achieved through synthetic design to control frontier molecular orbital energies and molecular orderi

26 itical considerations of bridge topology and frontier molecular orbital energies in applying QI condu

27 Here, we report that matching of the frontier molecular orbital energies of alkenes with thos

28 olecular descriptors such as Hammett values, frontier molecular orbital energies, and electrostatic p

29 d the key parameters, such as HOMO-LUMO gap, frontier molecular orbital energies, and reactivity with

30 The frontier molecular orbital energies, and thus band gaps,

31 On the basis of frontier molecular orbital energies, barrier heights, re

32 Frontier molecular orbital energy differences indicate a

33 were carried out to study the new compounds' frontier molecular orbital energy levels and the possibl

34 urements provide experimental estimations of frontier molecular orbital energy levels, which are repo

35 d oligomerization, which are linked to their frontier molecular orbital energy levels.

36 Additionally, frontier molecular orbital findings revealed an excellen

37 Frontier molecular orbital (FMO) analysis and time-depen

38 Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that

39 elta DeltaH(rxn) range = 14-43 kcal/mol) and frontier molecular orbital (FMO) energy gaps.

40 ity is classically attributed to the inverse frontier molecular orbital (FMO) interaction between the

41 onal theory-based computational study of the frontier molecular orbital (FMO) interactions and reacti

42 o define the bonding, and in particular, the frontier molecular orbital (FMO) of the Cu(I) site.

43 s this symmetry provides good donor-acceptor frontier molecular orbital (FMO) overlap.

44 Frontier molecular orbital (FMO) theory considering the

45 Frontier molecular orbital (FMO) theory is predicated in

46 y "b"), in agreement with predictions of the frontier molecular orbital (FMO) theory.

47 yet accurate screening approach based on the frontier molecular orbital (FMO) Theory.

48 s is reversed relative to the predictions of frontier molecular orbital (FMO) theory.

49 the [FeNO]7 complex results in an unoccupied frontier molecular orbital (FMO) with correct orientatio

50 Different investigations like frontier molecular orbital (FMO), absorption spectra (UV

51 A variety of analyses such as frontier molecular orbital (FMO), absorption spectra, tr

52 e effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, re

53 n reactivity is related to the difference in frontier molecular orbitals (FMO) of the metal-oxo and s

54 ther than increasing the overlap between the frontier molecular orbitals (FMO).

55 process, which is reliably described by the frontier molecular-orbital (FMO) model.

56 Localization of frontier molecular orbitals (FMOs) along different axes

57 (NBOs), transition density matrix (TDM) and frontier molecular orbitals (FMOs) analyses were accompl

58 In addition, computational studies such as Frontier Molecular Orbitals (FMOs) and Molecular Electro

59 These studies elucidate key frontier molecular orbitals (FMOs) and their contributio

60 lt in high oxygen character in the important frontier molecular orbitals (FMOs) for this reaction, th

61 We show that the calculated frontier molecular orbitals (FMOs) of Ar(iPr(4))GaGaAr(i

62 Depending upon their substituents, the frontier molecular orbitals (FMOs) of these cruciforms a

63 Comprehensive theoretical analysis such as frontier molecular orbitals (FMOs), density of states (D

64 The UV-Vis analysis, frontier molecular orbitals (FMOs), transition density m

65 followed by various calculations such as the frontier molecular orbitals (FMOs), UV-Visible, density

66 splitting between two key redox-active dpi* frontier molecular orbitals (FMOs).

67 sition metal atoms gives rise to distinctive frontier molecular orbitals (FMOs).

68 ational analysis and DFT calculations of the frontier molecular orbitals for the series.

69 olecular electron transfer is abetted by the frontier molecular orbitals (HOMO/LUMO) of the {Mg(2) Na

70 s a result of greater spatial overlap of the frontier molecular orbitals in the oxidized materials, a

71 ce microscopy, the energies of {Co9(P2W15)3} frontier molecular orbitals in the surface-bound state w

72 sis of the 1-pyrazolines; favorable in-phase frontier molecular orbital interactions are responsible

73 plied in order to predict reaction energies, frontier molecular orbital interactions, and radical sta

74 uperoxo species correlate to their different frontier molecular orbitals involved in the H-atom abstr

75 sideration of the electron population of the frontier molecular orbitals is fully consistent with thi

76 Thus, both the HOMO-LUMO gap and specific frontier molecular orbital levels can be tuned by the in

77 Their frontier molecular orbitals (MOs) are derived from the c

78 tween two degenerate and mutually orthogonal frontier molecular orbitals (MOs) at the transition stat

79 configuration interaction involving the four frontier molecular orbitals of benchmark porphyrins and

80 The frontier molecular orbitals of CNT segments have greates

81 Inspection of the frontier molecular orbitals of S = 1 iPr-[H12] suggest t

82 We analyze the helical frontier molecular orbitals of strained cyclic allenes a

83 oth the symmetry and radial extension of the frontier molecular orbitals of the aluminum(I) fragment

84 s indicate a unique role for the delocalized frontier molecular orbitals of the Fe(NO)2 unit, permitt

85 ieved to correlate to induced changes in the frontier molecular orbitals of the molecules.

86 Consistent with this conclusion, the frontier molecular orbitals of the Ni-CH(3) species indi

87 ar structures, photophysical properties, and frontier molecular orbitals of the obtained adducts were

88 Analysis of the frontier molecular orbitals of tricyclazole and NADP(H)

89 studies probing the optimized geometries and frontier molecular orbitals of various catalytic interme

90 Frontier molecular orbital predictions are found not to

91 B3LYP predicts, in line with frontier molecular orbital predictions, that the [6+4] c

92 tions predict that the delocalization of the frontier molecular orbitals should expand onto the meso

93 DFT calculations of frontier molecular orbitals show that the direct HOMO-LU

94 sign may be useful in engineering functional frontier molecular orbital symmetries.

95 e Fe(IV)=O intermediate, presenting specific frontier molecular orbitals that can activate either sel

96 strong sigma-DQI interactions occur between frontier molecular orbitals that suppress electronic tra

97 ormally isoelectronic and possess comparable frontier molecular orbitals, the borylimido ligand is bo

98 onceptual DFT-derived reactivity indices and frontier molecular orbital theory analysis have been suc

99 Frontier Molecular Orbital theory and an electrostatic m

100 These findings are consistent with the frontier molecular orbital theory and provide a general

101 By linking qualitative theories like Frontier Molecular Orbital Theory with detailed computat

102 y is afforded by qualitative applications of frontier molecular orbital theory, although the observed

103 After consideration of frontier molecular orbital theory, inductive, resonance,

104 electron-accepting units not only allows the frontier molecular orbitals to be tuned to maximize the

105 V) horizontal line O species that define its frontier molecular orbitals, which allow its high reacti

106 nergistically enables excellent alignment of frontier molecular orbitals with the electrode Fermi ene

107 ons show significant pi character in all the frontier molecular orbitals, with additional sigma chara

108 iring of organic salts that can modulate the frontier molecular orbital without impacting the bandgap