ライフサイエンスコーパス: molecular orbital

1 .38 eV, high mobility, deep highest occupied molecular orbital.

2 moving an electron from the highest occupied molecular orbital.

3 port primarily through the lowest unoccupied molecular orbital.

4 direct handle on the t2g-based redox-active molecular orbital.

5 ugh the presence of its low-lying nonbonding molecular orbital.

6 rt through either the occupied or unoccupied molecular orbitals.

7 a probing directly the structure of occupied molecular orbitals.

8 at the unpaired electrons are in metal-based molecular orbitals.

9 al (LUMO) level, and a localization of these molecular orbitals.

10 purity band located in the gap between these molecular orbitals.

11 This is supported by the calculated frontier molecular orbitals.

12 be rationalized from linear combinations of molecular orbitals.

13 ne the amount of O 2p character (%) in these molecular orbitals.

14 ing current is not dominated by the frontier molecular orbitals.

15 ing the PJT interaction between the frontier molecular orbitals.

16 to high (59-98 meV for the highest occupied molecular orbitals, 63-97 meV for the lowest unoccupied

17 ) and G and reveals that fluctuations in the molecular orbital alignment have a significantly larger

18 ductance mechanism mediated by the intrinsic molecular orbitals alignment of the molecule.

19 molecular orbital and the lowest unoccupied molecular orbital, an ultrastable 32-silver-atom excavat

20 culations, transition state calculations and molecular orbital analysis agree with experimental data

21 Taken in combination with molecular orbital analysis and spin density calculations

22 For the first time, a full molecular orbital analysis is presented to rationalize a

23 Molecular orbital analysis of A-py suggested that this s

24 A localized molecular orbital analysis of the nitrogen EFGs and chem

25 identical withN moiety was assessed through molecular orbital analysis, which suggests electrophilic

26 ly studied with electrostatic potentials and molecular orbital analysis.

27 al bond orbital (NBO) framework to ab initio molecular orbital and density functional theory levels.

28 ll-established piezoelectric, semiconductor, molecular orbital and electrochemistry frameworks.

29 se the high energy of their highest occupied molecular orbital and low energy of their lowest unoccup

30 high hole mobility and low highest occupied molecular orbital and lowest unoccupied molecular orbita

31 ONIOM(QM:QM') [our own n-layered integrated molecular orbital and molecular mechanics(quantum mechan

32 gins were determined using natural localized molecular orbital and natural bond orbital analyses.

33 arge energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular or

34 ctron transport through the highest occupied molecular orbital and the lowest unoccupied molecular or

35 destabilizes all three occupied Fe 3d-based molecular orbitals and decreases the positive and negati

36 e [Zn(I)8] cluster fully occupy four bonding molecular orbitals and leave four antibonding ones entir

37 The frontier molecular orbitals and natural bond orbitals were analyz

38 valuated and rationalized analyzing frontier molecular orbitals and populations.

39 and atomic composition of the inner-valence molecular orbitals and that observed ratios are quantita

40 d enhancing orbital mixing between the S(2)P molecular orbitals and the aryl groups bound to phosphor

41 ations in energetic position of the dominant molecular orbital), and deltaGamma (deviations in molecu

42 b-Fe than Ca-Fe distances, and Ziegler-Rauk, molecular orbital, and atoms-in-molecules analyses find

43 Using the reversed approximation Molecular Orbital approach, we can draw isolobal analogi

44 at the excitations involving the J eff = 1/2 molecular orbital are absent only at the Ta L2 edge, man

45 gand field in which all five metal-localized molecular orbitals are located at lower energy relative

46 e spin-orbit coupling, which occurs when the molecular orbitals are orthogonal to each other; this is

47 an aromatic side chain which higher occupied molecular orbitals are positioned in proximity to the ed

48 ecies assigned on the analysis of the iodine molecular orbitals as an eta(2) ligated I2(*-), [(eta(2)

49 sport primarily through the highest occupied molecular orbital, as shown by our computational results

50 terfacial charge injection into diarylethene molecular orbitals, as a consequence of charge transfer

51 finities, core ionization energies, frontier molecular orbitals, atomic charges, and infrared frequen

52 , the highest occupied and lowest unoccupied molecular orbitals become more distributed.

53 meric units can be rationalized using simple molecular orbital bonding concepts.

54 cupied molecular orbital or highest occupied molecular orbital but can be explained by electrons tunn

55 n is pulled out from a localized inner-shell molecular orbital by an X-ray photon.

56 dox behavior is consistent with the frontier molecular orbitals calculated for BB3 and BB4 and indica

57 imental results, together with semiempirical molecular orbital calculations (PM3/SMD), are consistent

58 nds, olefins, and amines by quantum chemical molecular orbital calculations employing ab initio Hartr

59 Semiempirical AM1 molecular orbital calculations on the starting electroph

60 Likewise, molecular orbital calculations revealed diminished elect

61 mistry optimization, guided by semiempirical molecular orbital calculations, identified a new lead co

62 ferent sequences and lengths, and performing molecular orbital calculations, we show that the piezore

63 stent with the redox properties suggested by molecular-orbital calculations.

64 ctronics, and it was shown recently that the molecular orbitals can be gated by an applied electric f

65 um maps of angle-resolved photoemission from molecular orbitals can be transformed to real-space orbi

66 es has been accomplished via singly occupied molecular orbital catalysis.

67 al and low energy of their lowest unoccupied molecular orbital cause them to be reactive and unstable

68 ituents to the bridge at positions where the molecular orbital coefficients are large accelerates the

69 Molecular orbital computations and optical, electrochemi

70 Single-crystal, molecular orbital computations, and optical/electrochemi

71 The molecular orbital concept was used to justify this volca

72 From the molecular orbital construction of these ligand field spl

73 species was accounted for by a quantitative molecular orbital correlation diagram of CO ligation.

74 usters is proposed to originate from the S-P molecular orbital coupling, leading to highly stable spe

75 low bandgap materials with lowest unoccupied molecular orbitals delocalized over the 1,4-di(pyridin-4

76 Waals complex with a doubly occupied highest molecular orbital, denoted Phi(2)(1), and a small negati

77 rbitals, 63-97 meV for the lowest unoccupied molecular orbitals), depending on the local molecular to

78 2)Ge(4)](4-) were investigated in terms of a molecular orbital description and analyses of the electr

79 ed by considering a qualitative, delocalized molecular orbital description, which provides a set of f

80 Hence, the quantum molecular orbital descriptors are an alternative to sigm

81 .77-0.96) between kO3 predictions by quantum molecular orbital descriptors in this study and by the H

82 tic cycle are modeled using a combination of molecular orbital DFT calculations (DFT-MO) and finite d

83 The localized frontier molecular orbitals (DFT studies) and the solvent polarit

84 ign using the chemical intuition provided by molecular orbital diagrams, tight binding theory, and a

85 les can arise from electron transfer between molecular orbitals displaying asymmetric spatial charge

86 way to decrypt the atomic composition of the molecular orbitals due to the rotational dependence of t

87 amines, and energies of the highest occupied molecular orbital (EHOMO)] to specific for the likely ra

88 mates of the energy of the lowest unoccupied molecular orbital (ELUMO) to predict thiol reactivity an

89 og kobs with energy of the lowest unoccupied molecular orbital (ELUMO).

90 through synthetic design to control frontier molecular orbital energies and molecular ordering of the

91 donating or withdrawing groups modulate the molecular orbital energies and the contact energy level

92 ng electron acceptors with lowest unoccupied molecular orbital energies between -3.81 and -3.90 eV.

93 Molecular orbital energies responsible for the lambda(ma

94 al conformational free energies and computed molecular orbital energies was consistent with the chalc

95 parameters, such as HOMO-LUMO gap, frontier molecular orbital energies, and reactivity with singlet

96 On the basis of frontier molecular orbital energies, barrier heights, reaction en

97 id shift in the molecule's lowest unoccupied molecular orbital energy (relative to the Dirac point) a

98 that dipole moment and the lowest unoccupied molecular orbital energy are two major structural influe

99 Frontier molecular orbital energy differences indicate a switch f

100 nating core shows a higher lowest unoccupied molecular orbital energy level (IOIC2: -3.78 eV vs IHIC2

101 tier (highest occupied or lowest unoccupied) molecular orbital energy levels and optical absorption p

102 orroborated by comparing the singly occupied molecular orbital energy levels of the corresponding pho

103 The two polymers have deep highest occupied molecular orbital energy levels, high crystallinity, opt

104 provide experimental estimations of frontier molecular orbital energy levels, which are reported and

105 pied molecular orbital and lowest unoccupied molecular orbital energy levels.

106 The higher lowest unoccupied molecular orbital energy of PhF2,5 increases the barrier

107 Their highest occupied molecular orbital energy values range from -5.14 to -5.0

108 close enough to the nanorod highest occupied molecular orbital energy.

109 elated well with the energy of a delocalized molecular orbital first appearing on an aromatic ring (i

110 assically attributed to the inverse frontier molecular orbital (FMO) interaction between the azadiene

111 The fragment molecular orbital (FMO) quantum-mechanical (QM) method p

112 Frontier molecular orbital (FMO) theory is predicated in part on

113 n agreement with predictions of the frontier molecular orbital (FMO) theory.

114 ity is related to the difference in frontier molecular orbitals (FMO) of the metal-oxo and substrate-

115 which is reliably described by the frontier molecular-orbital (FMO) model.

116 Localization of frontier molecular orbitals (FMOs) along different axes of these

117 These studies elucidate key frontier molecular orbitals (FMOs) and their contribution to H at

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

119 g between two key redox-active dpi* frontier molecular orbitals (FMOs).

120 n 5f energy degeneracy with the dipicolinate molecular orbitals for Bk and Cf relative to Am and Cm.

121 nalysis and DFT calculations of the frontier molecular orbitals for the series.

122 The study reveals (1) the composition of molecular orbitals, for example, with dominant Fe-d char

123 Al 3p orbitals with similar symmetries in a molecular orbital framework.

124 occupied molecular orbital-lowest unoccupied molecular orbital gap in these compounds (absorbance at

125 occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores.

126 occupied molecular orbital-lowest unoccupied molecular orbital gaps.

127 romaticity and can be predicted using Huckel molecular orbital (HMO) localization energy calculations

128 C2 exhibits slightly higher highest occupied molecular orbital (HOMO) (-5.43 eV) and lowest unoccupie

129 ng the energies of both the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular

130 and a large gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molec

131 tatic dislocation of indole highest occupied molecular orbital (HOMO) charge density toward the catio

132 ies covered a wide range of highest occupied molecular orbital (HOMO) energies as determined by cyclo

133 ctrons) and the adsorbates' highest occupied molecular orbital (HOMO) energies.

134 T, NCBDT exhibits upshifted highest occupied molecular orbital (HOMO) energy level mainly due to the

135 ic species suggest that the highest occupied molecular orbital (HOMO) has mixed metal-ligand characte

136 olymers to provide a deeper highest occupied molecular orbital (HOMO) level for obtaining polymer sol

137 er enhanced by lowering the highest occupied molecular orbital (HOMO) level of the nanofiber building

138 n of the band gap, a higher highest occupied molecular orbital (HOMO) level, a lower lowest unoccupie

139 lained by the nature of the highest occupied molecular orbital (HOMO) localized on the six-atom Sc(4)

140 ex state formed between the highest occupied molecular orbital (HOMO) of N,N'-bis(1-naphthyl)N,N'-dip

141 an aromatic ring (i.e., the highest occupied molecular orbital (HOMO) or HOMO-n (n >/= 0) when the HO

142 the metal-metal bond is the highest occupied molecular orbital (HOMO) with a "bent" geometry.

143 ts rectify currents via the highest occupied molecular orbital (HOMO) with a rectification ratio R =

144 of which contributes to the highest occupied molecular orbital (HOMO)-with a Ge-centred lone pair as

145 , this system decouples the highest occupied molecular orbital (HOMO, which is localized on the carbo

146 ped compounds have suitable highest occupied molecular orbitals (HOMO) with respect to the valence ba

147 culations revealed that the highest occupied molecular orbitals (HOMOs) are localized (24-99%) in all

148 rrelated well with the energy of a localized molecular orbital (i.e., the natural bond orbital (NBO))

149 on imaging using atomic force microscopy and molecular orbital imaging using scanning tunnelling micr

150 Although the psi4 molecular orbital in the cyclobutadienyl and diphosphacy

151 C bonding and Ti-localized lowest unoccupied molecular orbital in TiLu2C@Ih-C80 bear a certain resemb

152 ute interactions, or the characterization of molecular orbitals in diamagnetic systems.

153 e polymers indicated the localization of the molecular orbitals in different co-monomers.

154 t of greater spatial overlap of the frontier molecular orbitals in the oxidized materials, and an inc

155 copy, the energies of {Co9(P2W15)3} frontier molecular orbitals in the surface-bound state were found

156 lose inspection of the calculated unoccupied molecular orbitals, in conjunction with experimentally m

157 cording to theoretical calculations, unusual molecular orbital interactions (and not strain, as previ

158 Such molecular orbital interactions are not present in the al

159 order to predict reaction energies, frontier molecular orbital interactions, and radical stabilizatio

160 ound to be driven significantly by favorable molecular orbital interactions, between an aromatic pi d

161 verage atomic character of the corresponding molecular orbitals involved in transitions.

162 ion was manifested through the same acceptor molecular orbital irrespective of whether a direct chalc

163 e bridge contribution to the singly occupied molecular orbital is largest.

164 ions that indicate that the highest occupied molecular orbital is more disperse in the A-form DNA cas

165 [D1](0) demonstrate that the singly occupied molecular orbital is primarily localized on the Fe cente

166 EHTPPD-BT components in the highest occupied molecular orbital is proposed as a major working mechani

167 ttering of polarized soft X-rays (P-SoXS) by molecular orbitals is not limited by crystallinity and t

168 t (ICBA) with higher-lying lowest-unoccupied-molecular-orbital is needed for WBG perovskite solar cel

169 ers possessing lower LUMO (lowest unoccupied molecular orbital), less than -4.2 eV) can open new oppo

170 ased copolymer having the highest unoccupied molecular orbital level of -5.49 eV is achieved.

171 +0.8 versus Fc/Fc+ and the lowest unoccupied molecular orbital level of -5.87 eV, is the strongest mo

172 ion exhibit almost the same highest occupied molecular orbital level, yet exhibit very efficient char

173 roperties and a high-lying lowest unoccupied molecular orbital level.

174 RCN with a low-lying LUMO (lowest unoccupied molecular orbital) level, while the 3D structured spirob

175 both the HOMO-LUMO gap and specific frontier molecular orbital levels can be tuned by the installatio

176 against hydration with the highest occupied molecular orbital levels of a set of ligands, and succes

177 is mainly determined by the alignment of the molecular orbital levels with respect to the Fermi energ

178 ich can be predicted using the simple Huckel molecular orbital localization energy calculations.

179 in, and it does not involve participation of molecular orbitals localized in either of the beta-rings

180 the near infrared, and low highest occupied molecular orbital-lowest unoccupied molecular orbital ga

181 is consitent with the wide highest occupied molecular orbital-lowest unoccupied molecular orbital ga

182 oton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital ga

183 ital (HOMO) (-5.43 eV) and lowest unoccupied molecular orbital (LUMO) (-3.80 eV) energy levels relati

184 ing on the energies of the lowest unoccupied molecular orbital (LUMO) and the electron affinities (EA

185 toexcited tetracene to the lowest unoccupied molecular orbital (LUMO) and the LUMO+1 levels in C(60),

186 lar orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are generally energetically and

187 bonds did not have a large lowest unoccupied molecular orbital (LUMO) density and Fukui function but

188 volume below 120 A(3) and lowest unoccupied molecular orbital (LUMO) energies centered around -0.8 e

189 ANES results show that the lowest unoccupied molecular orbital (LUMO) energy is governed by the ligan

190 the D unit and downshifted lowest unoccupied molecular orbital (LUMO) energy level due to the fluorin

191 tional groups decrease the lowest unoccupied molecular orbital (LUMO) energy level of the porphyrins

192 As a result, the QD lowest unoccupied molecular orbital (LUMO) is lowered in energy, and the L

193 V, attributed to the high lowest unoccupied molecular orbital (LUMO) level of EH-IDTBR.

194 ital (HOMO) level, a lower lowest unoccupied molecular orbital (LUMO) level, and a localization of th

195 an-1-one exhibit upshifted lowest unoccupied molecular orbital (LUMO) levels, and hence higher open-c

196 nyl-4,4'-diamine (NPB) and lowest unoccupied molecular orbital (LUMO) of 1,3,5-tri(1-phenyl-1H-benzo[

197 lecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the optically relevant fragm

198 on of the BODIPY low-lying lowest unoccupied molecular orbital (LUMO) over the oligothienyl moieties,

199 have a markedly low-lying lowest unoccupied molecular orbital (LUMO), consequently exhibiting a smal

200 iforms, in contrast to the lowest unoccupied molecular orbitals (LUMOs) which are strongly dependent

201 a computational approach, the metal-organic molecular orbital methodology, to pinpoint interaction b

202 computation of Delta(f)H using semiempirical molecular orbital methods of HyperChem: AM1 for M(+*) an

203 ted amides have been studied using ab initio molecular orbital methods.

204 as allowed us to find the best semiempirical molecular-orbital methods for several of their common is

205 a triplet ground state, in which a b2g sigma molecular orbital (MO) and an a2u pi MO are each singly

206 rgy is described within the contexts of both molecular orbital (MO) and valence-bond (VB) theory.

207 tal bonding in these complexes, the existing molecular orbital (MO) model was refined to include the

208 ry of molecular conductance is viewed from a molecular orbital (MO) perspective, there obtains a simp

209 synchrotron photons perspicuously reveal the molecular orbital (MO) structure in detail, structures r

210 functional approximations, or semiempirical molecular orbital (MO) theories do not account for long-

211 Qualitative molecular orbital (MO) theory predicts that square-plana

212 g imide are consistent with an allyl radical molecular orbital model for the two bridging ligands.

213 e use of ONIOM (our own N-layered integrated molecular Orbital + Molecular mechanics package) (quantu

214 delineating the difference between canonical molecular orbitals (MOs) and NBOs.

215 Their frontier molecular orbitals (MOs) are derived from the correspond

216 degenerate and mutually orthogonal frontier molecular orbitals (MOs) at the transition state.

217 rs is elucidated through a natural localized molecular orbital (NLMO) analysis in the framework of de

218 al population analysis and natural localized molecular orbital (NLMO) compositions indicate that U em

219 equation using the non-orthogonal localized molecular orbitals (NOLMOs).

220 near 3Sigma(u)+ with 1.840 A bond length and molecular orbital occupancies for an effective bond orde

221 he analysis shows that the lowest unoccupied molecular orbitals occurs in cavity sites, suggesting th

222 tics perturb and extend the highest occupied molecular orbital of a nine-residue alpha-helix.

223 molecular orbital and the lowest unoccupied molecular orbital of a single molecule.

224 4 eV below the delocalized lowest unoccupied molecular orbital of P(NDI2OD-T2).

225 While the lowest unoccupied molecular orbital of Ru3Rh is localized on a bridging li

226 metal-dinitrogen back-bonding with only one molecular orbital of significant N2(2ppi*) and Cu(3dpi)/

227 etter alignment of the Au Fermi level to the molecular orbital of silane that mediates charge transpo

228 calculations show that the highest occupied molecular orbital of the borane as well as the singly oc

229 rom the offset between the lowest unoccupied molecular orbital of the donor and that of the acceptor.

230 We find that the highest occupied molecular orbital of the methoxy species is much closer

231 of the borane as well as the singly occupied molecular orbital of the radical cation are essentially

232 ne cage, in contrast to the highest occupied molecular orbital of the Sc(3)N@I(h)-C(80) dianion, whic

233 level alignment between the highest occupied molecular orbital of the sensitizer and the conduction b

234 the energies of ionizations from the valence molecular orbitals of AsP(3) and P(4) and shows that ele

235 tion interaction involving the four frontier molecular orbitals of benchmark porphyrins and associate

236 trong delocalization of the highest occupied molecular orbitals of GC by theoretical simulation and b

237 character to those of the lowest unoccupied molecular orbitals of hydrogen-bonded water molecules.

238 e a unique role for the delocalized frontier molecular orbitals of the Fe(NO)2 unit, permitting ligan

239 ations demonstrate that the highest-occupied molecular orbitals of the mono- and dianionic clusters c

240 tries, spin densities, Mulliken charges, and molecular orbitals of the reacting enamine radical catio

241 The presence of this low-energy unoccupied molecular orbital on electron-rich (BDI)Al distinguishes

242 reas the second electron is transferred to a molecular orbital on the porphyrin ring.

243 jection into the organic's lowest unoccupied molecular orbital or highest occupied molecular orbital

244 field-induced ionization of highest occupied molecular orbitals or interface states to generate charg

245 ulfur, a phenomenon we attribute to superior molecular orbital overlap.

246 From a molecular orbital perspective, the bonding scheme is rem

247 milton population analysis allows a detailed molecular orbital picture of adsorbed CO on step-edges,

248 (QM/MM) (ONIOM = our own N-layer integrated molecular orbital plus molecular mechanics) method, we r

249 four decades ago by Baird using perturbation molecular orbital (PMO) theory, and since then it has be

250 Frontier molecular orbital predictions are found not to be accura

251 findings, that the orientation and shape of molecular orbitals presents no impediment for retrieving

252 sclosed that the energy level alignment, the molecular orbital profile, and dye aggregation all playe

253 om the degeneracy of 5f orbitals with ligand molecular orbitals rather than spatial orbital overlap.

254 between the Fe-NO pi-bonding and antibonding molecular orbitals relative to the exchange interactions

255 is is because excitation and manipulation of molecular orbitals requires precisely controlled attosec

256 to the charging of appropriately addressable molecular orbitals (resonant or charge transfer resistan

257 e cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active.

258 Localized molecular orbital second-order Moller-Plesset (LMO-MP2)

259 dict that the delocalization of the frontier molecular orbitals should expand onto the meso positions

260 DFT calculations of frontier molecular orbitals show that the direct HOMO-LUMO transi

261 minium activation catalysis, single occupied molecular orbital (SOMO) activation catalysis, and photo

262 has been accomplished using singly occupied molecular orbital (SOMO) catalysis.

263 f a principally ligand-based singly occupied molecular orbital (SOMO) in the cobalt dinitrogen and al

264 s, can utilize more than one singly occupied molecular orbital (SOMO) to form multiple pancake-bonded

265 om the involvement and charging of quantized molecular orbital states.

266 the porphyrin versus linker highest occupied molecular orbitals strongly influence the hole/electron-

267 proach (Ca...C approximately 2.5-2.7 A) with molecular orbital structure (1)(2), where (2) is an orbi

268 eneric theoretical model based on a two-site molecular orbital structure captures the experimental fi

269 h corresponding to a closed-shell state with molecular orbital structure has also been found; however

270 l tools for probing the local electronic and molecular orbital structures of materials in different p

271 a new accessible state, a single-unoccupied molecular orbital (SUMO), which turns rectification off

272 be useful in engineering functional frontier molecular orbital symmetries.

273 for this intermediate and a singly occupied molecular orbital that is dominantly metal centered.

274 O intermediate, presenting specific frontier molecular orbitals that can activate either selective ha

275 tures and further identify the nature of the molecular orbitals that contribute to the main absorptio

276 results were analyzed in terms of the bridge molecular orbitals that participate in the charge transp

277 peaks as O 1s excitations to the e and t(2) molecular orbitals that result from Re 5d and O 2p coval

278 usion that only one energetically accessible molecular orbital (the HOMO of the Fc) is necessary to o

279 soelectronic and possess comparable frontier molecular orbitals, the borylimido ligand is both a bett

280 chemical analyses based on the quantitative molecular orbital theory and a canonical energy decompos

281 the QTAIM methodology (rhoBCP), qualitative molecular orbital theory and NBO analysis provide establ

282 High-level ab initio molecular orbital theory calculations are used to identi

283 alized on the basis of SAC-CI and MNDO-PSDCI molecular orbital theory calculations.

284 rded by qualitative applications of frontier molecular orbital theory, although the observed entropie

285 Plasmon hybridization theory, inspired by molecular orbital theory, has been extremely successful

286 After consideration of frontier molecular orbital theory, inductive, resonance, and elec

287 provided by computations at a high level of molecular-orbital theory.

288 accepting units not only allows the frontier molecular orbitals to be tuned to maximize the open-circ

289 fected differently, a result rationalized by molecular orbital topologies and energies, with hole mob

290 strain-induced shift of the highest occupied molecular orbital towards the Fermi level of the electro

291 ty distributions of the resulting artificial molecular orbitals, using the scanning tunnelling micros

292 he superatom D manifold of lowest-unoccupied molecular orbitals was resolved from hot hole relaxation

293 uted to the position of the highest occupied molecular orbital, which dwells in a region that is spat

294 ntal line O species that define its frontier molecular orbitals, which allow its high reactivity.

295 xcited electronic states, known as superatom molecular orbitals, which are responsible for relatively

296 M) is intrinsically limited to the extent of molecular orbitals, which frequently do not differ for s

297 )N@I(h)-C(80) trianion has a singly occupied molecular orbital with high spin density localized on th

298 igand-centered transitions involving pi-type molecular orbitals with modest contributions from metal-

299 significant pi character in all the frontier molecular orbitals, with additional sigma character in o

300 ms of the different energy alignments of the molecular orbitals within the gold Fermi level.