コーパス検索結果 (1語後でソート)
通し番号をクリックするとPubMedの該当ページを表示します
1 S 3p character mixed into the Fe 3d valence orbitals).
2 NO pi* orbital or electron hole in an Fe dpi orbital.
3 inner is that of the underlying closed-shell orbital.
4 tron density into the C-H bond's antibonding orbital.
5 ground state and does not generate a hybrid orbital.
6 etween orbital and spin angular momenta in f orbitals.
7 oor spatial overlap between metal and ligand orbitals.
8 tal and spin angular momenta in lanthanide f orbitals.
9 ry involving two degenerate Sc-N2-Sc bonding orbitals.
10 of the sulfur 3p orbital with the Fe-heme d orbitals.
11 ange interactions between electrons in these orbitals.
12 ce s-orbitals when forming the bonding sigma-orbitals.
13 of correlations of occupations of localised orbitals.
14 anion, most notably the absence of valence p orbitals.
15 ure, others the electron density or electron orbitals.
17 the LUMO comprised by Fe(dxz,yz)N(px,y) pi*-orbitals, a splitting that is manifested in the electron
18 torial tetracarbene pushes the Fe-dx(2)-y(2) orbital above dz(2), 1 features a dramatically large qui
21 withN moiety was assessed through molecular orbital analysis, which suggests electrophilic character
23 mispheric hydrologic seesaw is apparent over orbital and glacial-interglacial timescales, but its exi
24 h energy of their highest occupied molecular orbital and low energy of their lowest unoccupied molecu
25 lth of exotic phenomena ranging from charge, orbital and magnetic order to nontrivial topological pha
26 demonstrated lower WM volume bilaterally in orbital and medial prefrontal cortex, and greater GM vol
28 nteger numbers corresponding to the discrete orbital and radial momentum components of the light fiel
30 ional entropy, arising from coupling between orbital and spin angular momenta in lanthanide f orbital
31 unctions, including frontostriatal circuits, orbital and temporal polar cortex, and the brainstem.
32 alation of the relatively high-lying pi(B=B) orbital and the low-lying pi* orbital of the anthryl moi
33 l interactions, between an aromatic pi donor orbital and the S-H sigma* acceptor orbital (a pi --> si
35 er-shell s(0)/p(0) orbital mixing with d(10) orbitals and symmetry reduction upon cupriphication of c
36 the strong coupling between the chalcogen p orbitals and the intermetal t2g-bonding orbitals within
37 excitation of electrons into the bonding a1g orbital, and is then stabilized by a lattice distortion
38 ity, electron localization function, Wannier orbitals, and bond indices forms the evidence for covale
39 band structures that arise from local atomic orbitals, and show which are topologically non-trivial.
40 his unidirectional effect produces different orbital angular momenta in opposite directions upon exci
44 ical filters can be realized using synthetic orbital angular momentum (OAM) lattices in degenerate ca
45 oding/decoding off-axis points with discrete orbital angular momentum (OAM) modes is investigated.
46 -throughput communication approach using the orbital angular momentum (OAM) of acoustic vortex beams
49 d quarter-wave plate devices empower spin to orbital angular momentum conversion and vector polarizat
50 ally, we investigate the conservation of the orbital angular momentum in necklace and elliptical rota
51 xploring a plethora of applications based on orbital angular momentum or vector polarization, such as
58 ochemical course of photoreaction due to the orbital approaches required for photochemical reactivity
59 heory of atoms in molecules and natural bond orbital approaches support this conclusion and highlight
61 oefficients between Cu, aminoxyl, and halide orbitals are determined via these techniques with suppor
63 en the three sigma-bonds of the carbon sp(2) orbitals are roughly 120 degrees , 90 degrees , and 150
64 s between the 5fdelta/phi and 5fpi*/5fsigma* orbitals as a qualitative measure of overlap-driven acti
65 charge injection into diarylethene molecular orbitals, as a consequence of charge transfer at the dia
66 interactions among the high-energy, occupied orbitals associated with the lone-pair electrons on oxyg
69 triking if one considers that it has empty d-orbitals at its disposal and contains, at the same time,
70 ng how energy- and symmetry-matched impurity orbitals, at low concentrations, dramatically alter 1's
72 fluctuations and provide connections both to orbital-based approaches to electron correlation, as wel
75 ity dependence show that these field-dressed orbitals can have strong Rydberg character for certain o
77 cuprates, including its [Formula: see text] orbital character, hole filling level, and strength of e
79 ints to dissociative OS-SET (SET to a sigma* orbital concerted with C-Cl breakage) in alkanes compare
80 al distribution of insolation due to Earth's orbital configuration, as well as climate change initiat
83 ich the atomic coefficients of heavy metal d orbitals contribute to the one-electron excitation confi
84 when it was proposed that covalency from 5f-orbitals contributed to the unique behavior of americium
85 damental understanding of the differences in orbital contributions and covalency in f-block metal-lig
86 nes reported herein exhibit enhanced metal d orbital contributions to HOMO and HOMO-1, which results
88 f the retinal fovea, trichromatic vision and orbital convergence in ancestral primates may have helpe
89 rrelations were treated only in terms of two-orbital correlations, although the structure of multiorb
90 t is the recent discovery that strongly spin-orbital-coupled magnets, such as alpha-RuCl3, may displa
91 he Cu 3d(10) orbitals than for the Ag 4d(10) orbitals, Cu(I) atoms energetically favor 4-fold coordin
92 s deepen by approximately one centimetre per orbital cycle and grow only during periods of relatively
94 2 These findings highlight the importance of orbital cycles for the climate and carbon cycle during t
96 ted using three systems biology approaches: "Orbital-deconvolution" elucidated upstream, regulatory p
97 the spin, valley isospin, and an accidental orbital degeneracy, leading to a complex phase diagram o
99 he coupling between electronic, magnetic and orbital degrees of freedom with the crystal structure ac
100 couplings between charge, spin, lattice, or orbital degrees of freedom, giving rise to remarkable ph
101 interactions being dominated by n --> sigma* orbital delocalization between a lone pair (n) of a (thi
103 underline the importance of often-overlooked orbital delocalization effects in conformational control
105 The crystal field stabilization of the dxy orbital due to c-axis contraction is shown to be essenti
106 highlights the controlling role of frontier orbital effects underpinning the catalytic performance o
108 We show for the first time that the frontier orbital energetics (conduction band minimum (CBM) and va
109 ational free energies and computed molecular orbital energies was consistent with the chalcogen-bondi
110 mponents, dipole moment, polarizability, and orbital energies, can help shed light on the energetic,
111 omplex are largely ionic, the decrease in 5f orbital energy across the series manifests in orbital-mi
113 e shows a higher lowest unoccupied molecular orbital energy level (IOIC2: -3.78 eV vs IHIC2: -3.86 eV
114 perimental estimations of frontier molecular orbital energy levels, which are reported and discussed.
117 of the cases studied, we report the dominant orbital excitations contributing to the optically active
118 ers the energy of the pi*(M identical withC) orbital, explaining the more deshielded chemical shift v
119 OI: idiopathic dacryoadenitis and idiopathic orbital fat inflammation (2 nonmyositic IOIs), and idiop
121 eration of many degrees of freedom including orbitals, fluctuating local moments, magnetism, and the
126 Cu(+):CdSe NCs localize primarily in Cu(3d) orbitals, formally oxidizing Cu(+) to Cu(2+), in Ag(+):C
127 raumatic brain injury, followed by facial or orbital fracture, long bone fracture, and chest injury.
128 TEMENT Altered functional interactions among orbital frontal cortex (OFC), medial frontal cortex (MFC
129 , dorsomedial prefrontal cortex, and lateral orbital frontal cortex predicted treatment response.
130 res of GMV in the anterior cingulate cortex, orbital frontal cortex, temporal pole, and insula, which
133 s slightly higher highest occupied molecular orbital (HOMO) (-5.43 eV) and lowest unoccupied molecula
134 ocation of indole highest occupied molecular orbital (HOMO) charge density toward the cation with a s
135 xhibits upshifted highest occupied molecular orbital (HOMO) energy level mainly due to the additional
136 currents via the highest occupied molecular orbital (HOMO) with a rectification ratio R = 99, but ju
137 oth 5f- and 6d-orbital mixing with the Cl-3p orbitals; however, contributions from the 6d-orbitals we
138 ce of the net magnetization of BFO to strong orbital hybridization between Fe and Mn across the inter
139 uN-H red-shifted band, as the electron donor orbital in the above hyperconjugative interaction does n
140 -orbit coupling lifts the degeneracy of t 2g orbitals in 5d transition-metal systems, leaving a Krame
142 tween the metal d and the low-energy azo pi* orbitals in the intermediary redox state and additional
143 energies of {Co9(P2W15)3} frontier molecular orbitals in the surface-bound state were found to direct
144 ction of the calculated unoccupied molecular orbitals, in conjunction with experimentally measured N
148 thermodynamics are bolstered by a secondary orbital interaction in the transition state of the forma
149 alculations (density functional theory), and orbital interaction studies rationalize the selectivity
150 of the (11)B NMR signals, suggesting greater orbital interactions between the boron and transition me
151 ne bridges reveals remarkable sensitivity to orbital interactions between the spacer and the metal, r
154 driven significantly by favorable molecular orbital interactions, between an aromatic pi donor orbit
159 nifested through the same acceptor molecular orbital irrespective of whether a direct chalcogen...cha
160 oxygen and adjacent unfilled CC antibonding orbital is demonstrated by NBO second-order delocalizati
161 , the hybridization among out-of-plane boron orbitals is crucial for determining the relative stabili
164 ents designed to concurrently probe spin and orbital/lattice degrees of freedom of Ba2NaOsO6 provide
165 ayer inserts into the sclera, and the outer, orbital layer inserts into the connective tissue pulley.
167 sing lower LUMO (lowest unoccupied molecular orbital), less than -4.2 eV) can open new opportunities
168 t almost the same highest occupied molecular orbital level, yet exhibit very efficient charge creatio
169 discernible activity trends at the frontier orbital level: (1) increasing the number of fluorine ato
170 low-lying LUMO (lowest unoccupied molecular orbital) level, while the 3D structured spirobifluorene
172 ted partial charges by measuring the size of orbital lobes that best overlap with the wavefunction ar
173 to unveil a two-step process mediated by an orbital localized on the core of the cluster in which ch
174 tial reduction in pi overlap (as these two p-orbitals loose coplanar state) resulting in a very weak
175 fer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for loc
176 ) (-5.43 eV) and lowest unoccupied molecular orbital (LUMO) (-3.80 eV) energy levels relative to ITIC
177 and downshifted lowest unoccupied molecular orbital (LUMO) energy level due to the fluorination of A
179 BODIPY low-lying lowest unoccupied molecular orbital (LUMO) over the oligothienyl moieties, as confir
181 material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline an
183 how these naturally arise within a single p-orbital manifold as a general consequence of a trigonal
184 rmation of planetary systems suggesting that orbital migration of giant planets ejects a large fracti
186 rary to the expectations based on the simple orbital mixing model, the lone pairs in a pair of neutra
189 rbital energy across the series manifests in orbital-mixing and, hence, covalency driven by energy de
190 r-model approaches, such as Gouterman's four-orbital model and Michl's perimeter model, to analyze tr
195 we pair these simulations with natural bond orbital (NBO) analysis to gain key insights into the rol
196 e, we show for the representative example of orbital-nematic ordering of a non-Kramers doublet that a
197 that the conventional representation of the orbital occupancies is incorrect in that the states have
198 electrons are injected into the anti-bonding orbital of a critical intermediate, while carbon monoxid
199 als, one from Fe dz(2) and the other a pi*op orbital of a unique bent axial NO ligand, which is respo
201 nd from the higher electron density in the d orbital of copper are central to its higher oxidase acti
202 al ligand field, these electrons populate an orbital of dxy parentage, an electronic configuration th
203 stal structure analysis revealed that the 2p orbital of N atom and the 2p orbital of the adjacent rin
205 ufficient energy to populate the antibonding orbital of O2 as illustrated by in situ X-ray absorption
207 nment of the Au Fermi level to the molecular orbital of silane that mediates charge transport would b
208 led that the 2p orbital of N atom and the 2p orbital of the adjacent ring C atom to which the o-NO2 i
209 -lying pi(B=B) orbital and the low-lying pi* orbital of the anthryl moiety with no significant conjug
211 action involving the four frontier molecular orbitals of benchmark porphyrins and associated construc
212 e find that energy mismatch between occupied orbitals of both the solutes NH3 and NH4(+) and the surr
214 n energy by oxygen doping because the 2p x/y orbitals of the doped oxygen make antibonding possible w
215 Ag(+):CdSe NCs they localize primarily in 4p orbitals of the four neighboring Se(2-) ligands, and Ag(
217 materials makes them distort the degenerate orbitals of the Ln ions more efficiently than the symmet
219 -M effect of the o-NO2 group, whereas the 2p orbitals of the N atom of the p-NO2 group and the adjace
220 Co surface can interact with the asymmetric orbital on an organometal halide perovskite surface, lea
222 tic coupling between two strictly orthogonal orbitals, one from Fe dz(2) and the other a pi*op orbita
224 erally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of
225 ns via interfacial coupling induces a charge/orbital order in the FeAs layers, without either static
226 ed 1:3 charge order of Mn(4+) and Mn(3+) and orbital order of Mn(3+) near room temperature, but both
227 al. report the measurement of the valley and orbital order, allowing them to directly reconstruct the
228 etween states of different valley, spin, and orbital order, including previously unobserved orbitally
229 ecreasing temperature, different charge- and orbital-order transitions take place accompanied by symm
231 uces a non-collinear spin state even without orbital orderings and may be responsible for macroscopic
232 ) near room temperature, but both charge and orbital orders collapse below about 115 K with the reent
234 tation of the Ox group, driven by increasing orbital overlap of the nitrogen lone pair with the incip
237 erous/Permian boundary to changes in Earth's orbital parameters and in atmospheric CO2 using a couple
239 l was observed in rostral peri-insular areas orbital periallocortex, orbital proisocortex, and insula
240 o known as KELT-9), which reveal a close-in (orbital period of about 1.48 days) transiting giant plan
242 form a near-resonant chain, such that their orbital periods (1.51, 2.42, 4.04, 6.06, 9.1 and 12.35 d
243 d to the planet's as well as to the binary's orbital periods are present in a variety of climate indi
244 warfs are often found in binary systems with orbital periods ranging from tens of minutes to hours in
245 , orbit, periorbital, and facial structures (orbital-periorbital plexiform neurofibroma [OPPN]) can r
246 etal-to-metal channel involving the Ce(IV) f orbitals.Perovskite manganites exhibit intriguing but po
248 sponse TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a se
249 bscuration from the heaviest elements in the orbital plane and a direct view of any ultrarelativistic
250 hereas Cs2(C14H10) is diamagnetic because of orbital polarization, Cs(C14H10) is a Heisenberg antifer
251 l peri-insular areas orbital periallocortex, orbital proisocortex, and insular proisocortex following
252 We also applied a procedure involving retro-orbital puncture after enucleation and biopsied the fron
255 an only be understood when the field-dressed orbitals rather than the field-free orbitals are conside
256 Cu-planes closest to the surface exhibit an orbital reconstruction similar to that observed at La1-x
259 e Fe-NO pi-bonding and antibonding molecular orbitals relative to the exchange interactions between e
260 mbined to probe the electronic structure and orbitals responsible for the bonding interactions in the
261 orbital wall and the superior rectus and the orbital roof was assessed by masked review of computed t
262 le of approximately 30 degrees away from the orbital rotation axis, which avoids both obscuration fro
265 own to have strongly affected centennial- to orbital-scale climate variability during past glaciation
266 s been examined for more than a century, the orbital-scale paleoclimate forcings remain poorly unders
267 x gap configuration reveals the existence of orbital-selective Cooper pairing that, in FeSe, is based
268 report a striking result: the finding of an orbital-selective Mott transition in a pure p-band eleme
269 that Rydberg contributions to field-dressed orbitals should be routinely considered when studying po
270 lize more than one singly occupied molecular orbital (SOMO) to form multiple pancake-bonded dimers wi
271 ulse control of Si:P orbitals using multiple orbital state admixtures, observing beat patterns produc
273 essible state, a single-unoccupied molecular orbital (SUMO), which turns rectification off and drops
274 ree formation of graphitic lattices, and the orbital symmetry conservation rules favour hole rather t
275 atively larger contribution of the cerium 5d orbital than the 4f orbital to the Ce horizontal lineN b
276 e much higher energy level for the Cu 3d(10) orbitals than for the Ag 4d(10) orbitals, Cu(I) atoms en
277 ate to the hybridization states of the boron orbitals that form the B-B bonds and to the strength of
278 etal center has to provide occupied or empty orbitals that strongly interact with the junction metal
279 ic and possess comparable frontier molecular orbitals, the borylimido ligand is both a better pi-dono
280 nough to include one of the cluster frontier orbitals, the current blockade is lifted and charge carr
281 analyses based on the quantitative molecular orbital theory and a canonical energy decomposition anal
282 h effective-medium theory, linear muffin-tin orbital theory, and the d-band model, we rationalize the
283 ive plasma cells per high-power field in the orbital tissue is compatible with the diagnosis of IOI.
286 e (MALT) lymphoma (POAML) is the most common orbital tumor, there are large gaps in knowledge of its
287 nel electron-electron interaction (EEI), and orbital two-channel Kondo effect, leaving a three-dimens
288 ounding water prevents strong mixing between orbitals upon hydrogen bonding and, thus, inhibits subst
289 demonstrate THz laser pulse control of Si:P orbitals using multiple orbital state admixtures, observ
290 eridional shifts in the zonal mean rainbelt, orbital variations produce expansion/contractions in ter
291 issue between the lateral rectus and lateral orbital wall and the superior rectus and the orbital roo
295 e position of the highest occupied molecular orbital, which dwells in a region that is spatially sepa
297 interactions stems from the degeneracy of 5f orbitals with ligand molecular orbitals rather than spat
298 which all carbon atoms possess sp(2) hybrid orbitals with some distortion, forming an extensive conj
299 ffering interaction strengths of the Si/S 3s orbitals with the cation levels, with the more core-like
300 en p orbitals and the intermetal t2g-bonding orbitals within the basic triangular pyramid structure u
WebLSDに未収録の専門用語(用法)は "新規対訳" から投稿できます。