ライフサイエンスコーパス: molecular orbital

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

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

3 .38 eV, high mobility, deep highest occupied molecular orbital.

4 idge and the energy position of the frontier molecular orbital.

5 the copper stabilized in-plane 2p pai peroxo molecular orbital.

6 ing the PJT interaction between the frontier molecular orbitals.

7 rt through either the occupied or unoccupied molecular orbitals.

8 a probing directly the structure of occupied molecular orbitals.

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

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

11 arriers and short distances between adjacent molecular orbitals.

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

13 ition analysis based on absolutely localized molecular orbitals.

14 Supported atomic metal sites have discrete molecular orbitals.

15 This is supported by the calculated frontier molecular orbitals.

16 be rationalized from linear combinations of molecular orbitals.

17 l center, resulting in a re-hybridization of molecular orbitals.

18 d molecular orbital to the lowest unoccupied molecular orbital +1 state, which can only occur in STAO

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

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

21 Significant delocalization of the molecular orbitals along the bridge indicates that the b

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

23 A framework based on molecular orbital analyses and the hard-soft acid-base (

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

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

26 A qualitative molecular orbital analysis of the electronic structure,

27 A fragment molecular orbital analysis suggests that these discordan

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

29 ly studied with electrostatic potentials and molecular orbital analysis.

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

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

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

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

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

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

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

37 es the powerful synergy offered by combining molecular orbital and VB theory to tackle interesting an

38 xhibited larger energy gaps between frontier molecular orbitals and >0.2 V more negative reduction po

39 interaction presumes the formation of three molecular orbitals and is accordingly typically entitled

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

41 well-known conclusion that both delocalized molecular orbitals and localized molecular orbitals are

42 The frontier molecular orbitals and natural bond orbitals were analyz

43 valuated and rationalized analyzing frontier molecular orbitals and populations.

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

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

46 uild up the band structure of BaCuAs using a molecular orbital approach to illustrate the structural

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

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

49 illator strength, low-lying states, in which molecular orbitals are delocalized over Chl(D1) and Phe(

50 signatures of the spin-split singly occupied molecular orbitals are found.

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

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

53 delocalized molecular orbitals and localized molecular orbitals are useful for interpreting chemical

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

55 try of the oxidopyrylium and cyclopentadiene molecular orbitals as well as the presence of "secondary

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

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

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

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

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

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

62 -molecule device can be selected between two molecular orbitals by varying a magnetic field, giving r

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

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

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

66 Likewise, molecular orbital calculations revealed diminished elect

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

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

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

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

71 rthermore, spectroscopic evidence, Kohn-Sham molecular orbital compositions and natural bond orbital

72 Molecular orbital computations and optical, electrochemi

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

74 The molecular orbital concept was used to justify this volca

75 rms of a two-stage one-step mechanism beyond molecular orbital considerations behind the traditionall

76 From the molecular orbital construction of these ligand field spl

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

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

79 as one weaker oscillator strength state with molecular orbitals delocalized over the P chlorophylls.

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

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

82 .77-0.96) between kO3 predictions by quantum molecular orbital descriptors in this study and by the H

83 rocycle-based acceptor orbitals and occupied molecular orbitals destabilized by strong mixing between

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

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

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

87 ering of the energy of HOMO (Highly Occupied Molecular Orbital) discourages the electron transfer fro

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

89 occupied molecular orbital-lowest unoccupied molecular orbital distributions for facilitated charge t

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

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

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

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

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

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

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

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 with second-generation absolutely localized molecular orbital energy decomposition analysis, suggest

100 Frontier molecular orbital energy differences indicate a switch f

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

102 occupied molecular orbital-lowest unoccupied molecular orbital energy levels and enhance the pai-conj

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

119 mb model based on the characteristics of the molecular orbitals from which electrons are removed.

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

121 occupied molecular orbital-lowest unoccupied molecular orbital gaps, and thermal stabilities of the r

122 occupied molecular orbital-lowest unoccupied molecular orbital gaps.

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

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

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

126 terference (QI) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molec

127 r below the gap between the highest-occupied molecular orbital (HOMO) and the lowest unoccupied molec

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

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

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

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

132 tal (SOMO) and the highest (doubly) occupied molecular orbital (HOMO) in both axial and helical bicar

133 jugated molecules exhibit a highest occupied molecular orbital (HOMO) level of -4.82 eV and a hole mo

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

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

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

137 compared to BCN because the highest occupied molecular orbital (HOMO) of TCO is significantly higher

138 to the higher level of the highest occupied molecular orbital (HOMO) of the considered arylogous yno

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

140 e SMA and a slightly higher highest occupied molecular orbital (HOMO) than the host polymer.

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

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

143 nd gap is attributed to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orb

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

145 -antibonding orbital as the highest occupied molecular orbital (HOMO).

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

147 occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap and natural bond orbit

148 used to achieve small HOMO-lowest unoccupied molecular orbital (HOMO-LUMO) gaps in organic electronic

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

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

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

152 Although the psi4 molecular orbital in the cyclobutadienyl and diphosphacy

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

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

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

164 C-C-C=O fragments, and the lowest unoccupied molecular orbital is more extended onto the isoindoline

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

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

177 all molecules exhibit deep lowest unoccupied molecular orbital levels, which are required in air-stab

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 computationally determined highest occupied molecular orbital-lowest unoccupied molecular orbital (H

181 y gap (2.04 eV), and highest energy occupied molecular orbital-lowest unoccupied molecular orbital di

182 ich signifies the tuning of highest occupied molecular orbital-lowest unoccupied molecular orbital en

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

184 e photophysical properties, highest occupied molecular orbital-lowest unoccupied molecular orbital ga

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

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

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

188 croscopy reveals the C(60) lowest unoccupied molecular orbital (LUMO) band is strongly delocalized in

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

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

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

192 s led to a lowering of the lowest unoccupied molecular orbital (LUMO) energy level and a narrowing of

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

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

195 d molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap in the polycyclic aromatic

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

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

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

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

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

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

202 lar orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) produces a nonlinear energy-dep

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

204 lar orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).

205 evel and a narrowing of the highest occupied molecular orbital-LUMO gap.

206 ed Cu d-character in their lowest unoccupied molecular orbitals (LUMOs).

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

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

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

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

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

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

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

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

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

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

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

218 Thus, valence bond (VB), molecular orbital (MO), and energy decomposition analysi

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

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

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

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

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

224 with its two degenerate or nearly degenerate molecular orbitals, occupied by two electrons.

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

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

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

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

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

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

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

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

233 rbital of the anion and the highest occupied molecular orbital of the neutral.

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

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

236 T calculations found lower lowest unoccupied molecular orbitals of D-A-A molecules that suggest good

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

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

239 ymmetry and radial extension of the frontier molecular orbitals of the aluminum(I) fragment compared

240 4) pai-bonds utilising the psi(2) and psi(3) molecular orbitals of the C(4) -unit, but the potential

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

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

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

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

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

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

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

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

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

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

251 band energy of CdSe/ZnS and the lowest upper molecular orbital potential of AQ derivatives, as confir

252 Frontier molecular orbital predictions are found not to be accura

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

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

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

256 i functions were also performed, providing a molecular orbital rationale for the highly regioselectiv

257 emonstrates that classical lowest unoccupied molecular orbital reactivity of 2-substituted 1,4-naphth

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

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

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

261 This is consistent with the molecular orbital, revealing that the lowering of the en

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

263 ies on resonant tunnelling via the superatom molecular orbitals (SAMOs) of the fullerene cage as a me

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

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

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

267 n inversion in energy of the singly occupied molecular orbital (SOMO) and the highest (doubly) occupi

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

269 The singly occupied molecular orbital (SOMO) of this hydrocarbon radical res

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

271 (2)) character/energy of the singly occupied molecular orbital (SOMO), which we propose from density

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

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

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

275 [Ni(P(t)Bu)(6)]; however, an analysis of the molecular orbitals suggested that this complex is best d

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

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

278 provide a unique opportunity to observe the molecular orbitals that contribute to the excited states

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

280 Thanks to the nature of molecular orbitals, the absorption spectra of organic se

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

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

283 al bonding in the molybdates is explained by molecular orbital theory and electronic structure calcul

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

285 ng the activation strain model and Kohn-Sham molecular orbital theory at ZORA-OLYP/QZ4P.

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

287 erstood by drawing on familiar concepts from molecular orbital theory.

288 ronic structure is now firmly underpinned by molecular-orbital theory(2-5).

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

290 up channel excited from the highest occupied molecular orbital to the lowest unoccupied molecular orb

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

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

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

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

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

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

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

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

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

300 organic salts that can modulate the frontier molecular orbital without impacting the bandgap.