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1 edict the structure of a 10 nm Cu NP (158555 atoms).
2 best overlap with the wavefunction around an atom.
3 (QWM) on a single superconducting artificial atom.
4 ingle step with a base-stabilized phosphorus atom.
5 through interaction with the carbonyl oxygen atom.
6 for oxidation reactions on single supported atom.
7 ost precise measurement performed on an anti-atom.
8 d by methylation of deoxyadenosine at the N1 atom.
9 efficiencies from 0.442-0.637 kcal/mol/heavy atom.
10 short Pd-Cu bond and a trigonal ipso carbon atom.
11 bound to an antiproton, is the simplest anti-atom.
12 triplet excited saccharin moiety and sulfur atom.
13 membered chelation complexes with the iodine atom.
14 o low-lying acceptor orbitals on the central atom.
15 ctance and the adsorption energy of hydrogen atoms.
16 ely 1,300 proteins with altogether 4 million atoms.
17 -atom RMSD by directing fewer than 1% of its atoms.
18 hundred ensembles, each containing a billion atoms.
19 yields, which can be promoted by core heavy atoms.
20 nteract almost symmetrically with both boron atoms.
21 reventing inward diffusion of the surface Au atoms.
22 cessary to determine the 3D positions of all atoms.
23 of covalently coordinating to eight silicon atoms.
24 ed and surrounded by sp(3)-hybridized carbon atoms.
25 electrons from the d yz orbitals of the iron atoms.
26 rehybridization of one of the alkyne carbon atoms.
27 platinum metal center and the surface oxygen atoms.
28 and violation of dipolar selection rules in atoms.
29 effects in microwave optics with artificial atoms.
30 termediate or nitrate on single supported Pd atoms.
31 st recently, magnetic data storage in single atoms.
32 e with the 6p x/y orbitals of surrounding Bi atoms.
33 )C chemical shifts for carbons bearing heavy atoms.
34 om different atomic configurations for these atoms.
35 ross the phase transition in large arrays of atoms.
36 the interface Si atoms to the neighboring B atoms.
37 m, transform these to a bright source of MeV atoms.
39 of epidermal keratins 1 and 10, based on all-atom 3D simulations of keratin primary amino acid sequen
40 olamide units was increased from four carbon atoms (4-LICAM(4-)) to five, six and eight (5-, 6-, 8-LI
42 d in the presence of this cluster both via H-atom abstraction and oxygenation with approximately 50%
44 r)PDI)Mo(NH3)2(eta(2)-C2H4) enabled hydrogen atom abstraction and synthesis of a terminal nitride fro
47 the reaction that is initiated by a hydrogen atom abstraction reaction, which enables a keto-enol tau
49 ts from a single release of the trapped anti-atoms accumulated from five consecutive cycles.Antihydro
52 nucleophilic substitution at an sp(2) carbon atom, allows the direct regioselective incorporation of
53 interaction between an electrophilic halogen atom and a Lewis base, with highly preorganized and conf
54 hly directional attraction between a halogen atom and an electron donor has been exploited in knowled
55 induced isomer the distance between hydrogen atom and carbon atom to which it migrates in the result
56 formed bound residues contained one nitrogen atom and had a molecular mass between 375 and 525 Da, wh
58 rption of water via the electron-deficient H atom and the subsequent dissociation of the electron-ric
59 WCNT/Cu interface by reaction of diffused Cr atoms and amorphous carbon of MWCNTs would assist in imp
61 iety of physical systems including ultracold atoms and molecules in optical lattices, Josephson junct
62 f the light from the star is absorbed by the atoms and molecules in the planet's atmosphere, causing
63 nal laser source, the radiation lifetimes of atoms and molecules in these "universes" depend strongly
67 focused mainly on the individual response of atoms and small molecules using soft X-rays with much lo
68 g each surface, leading to the removal of Ag atoms and the formation of covalently bonded zigzag poly
72 with average elemental concentration of 0.4 atom% and 5 atom%) is mapped within the gold samples.
73 luding the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models (e.g., th
74 reactions of unsaturated hydrocarbons with O atoms, and (b) on the very detailed dynamics of the abst
75 homo- and heteroarenes, rings of five to six atoms, and a variety of fluorine, bromine, and hydride l
76 ility, which benefits from a large number of atoms, and accuracy, which suffers from density-dependen
77 e visualization of the positions of hydrogen atoms, and computation to characterize the catalytic mec
78 material consists of a complex array of meta-atoms, and direct demonstration of image processing is c
79 contains a boroxinate core with three boron atoms, and these have proven to be effective catalysts f
80 ire spatially controlled interaction between atoms, and we propose an architecture that might take ad
83 ion sources, quantum dots, colour centres or atoms are fundamentally different in their frequencies a
87 tion in ReS2x Se2(1-x) alloy, where S and Se atoms are selectively occupied at different X sites in e
90 nd contacts, and hydrogen bonds and specific atom-aromatic ring (cation-pi, donor-pi, halogen-pi, and
91 This interaction is characterized by linear atom arrangement, with carbonyl O atom positioned on the
92 ation of the butadiene ligand to the element atom as it is typical for zirconocene or hafnocene butad
94 utron irradiated to 9 dpa (displacements per atom) at approximately 1440 degrees C, began transformin
95 of the microscopic state, including dynamic atom-atom correlations in the superfluid state, are not
96 ins, at the same time, no less than twenty H-atoms available for either alpha- or beta-hydride elimin
98 nique to achieve a new sensitivity limit for atom-based, absolute radio-frequency electric field sens
104 d upon substituting the transferred hydrogen atoms by deuterium, indicating that the process is gover
107 l vector of 2.74-2.75 A and an intense light-atom (C/N/O) scattering interaction 1.8 A from the Fe.
108 prepared via pyrolysis are promising single-atom catalysts but often also comprise metallic particle
109 s of the entropic uncertainty relation of an atom-cavity interacting system under a bosonic reservoir
111 und to be true geometric minima, with the He atoms clearly located in the first shell around the acti
113 ha,beta-unsaturated esters acting as a three-atom component to construct indoline units in a highly r
114 The in situ generated aryne acts as a two-atom component, and gamma-amino-alpha,beta-unsaturated e
115 ay crystallography, in which the triazolo N1 atom coordinates in a hitherto unreported monodentate in
117 osphere, indicating the presence of active O atoms, crucial for oxidation catalysts.Improving platinu
118 we investigate in-plane centrosymmetric meta-atom designs where the approximation for meta-atoms brea
121 mpared to its oxygen counterpart, the sulfur atom displays a remarkable ability to interact with almo
123 (Me)N2(amide)(Pr,Pr)](-) (8), shows that oxo atom donor reactivity correlates with the metal ion's ab
124 ly aligned two-dimensional layers and cobalt atoms doping demonstrated a high hydrogen evolution acti
126 arting from simple anilines, representing an atom-economical preparation of an important class of org
128 e reactions are redox-neutral and completely atom-economical, exhibit broad functional group toleranc
129 r transition-metal-free conditions offers an atom-economical, inexpensive and environmentally benign
130 CH4 and CO2 is an ideal reaction with 100 % atom economy, but it is almost impossible by thermal cat
131 titutes the first example that connects high atom-efficiency C-H/C-H green catalysis with dye-sensiti
133 itals than for the Ag 4d(10) orbitals, Cu(I) atoms energetically favor 4-fold coordination, forming [
134 compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacki
136 mperatures), these samples showed reduced Fe atom exchange (9-30% at pH 7) and inhibited secondary mi
137 mposed of a near linear arrangement of donor atoms, exhibits a large energy barrier to spin reversal
138 round-state methane (and isotopologues) with atoms (F, Cl, O) and diatoms (OH), with inclusion of als
140 he relative energies of the spin states of O atom, Fe(2+) ion, and FeF2 and characterizes their excit
145 atter-wave interference, haloes of scattered atoms, four-wave mixing and correlations between counter
146 hanism begins with abstraction of a hydrogen atom from C-4 (or possibly C-3) initiating the desaturat
147 through the group transfer of both P and Cl atoms from chloro-substituted dibenzo-7lambda(3) -phosph
148 ectrometry to analyze the fate of individual atoms from stable isotope-enriched precursors to product
149 plex 2, while 3 itself is able to abstract H-atoms from weaker X-H bonds such as TEMPO-H to re-form 2
150 activities of a variety of single supported atoms, however, the single supported atoms on inert subs
151 vestigated the quantum motion of an impurity atom immersed in a strongly interacting one-dimensional
152 ond while the oxygen abstracts the leaving H-atom in a concerted, four-center (H3C...*...H...O*)() tr
153 pic positional accuracy associated with each atom in a crystal structure determined by NMR crystallog
154 ics simulations calculate the motion of each atom in a protein based on classical approximations of i
157 demonstrate entanglement between millions of atoms in a solid-state quantum memory prepared by the he
158 ides of lanthanum can be synthesized with La atoms in an fcc lattice at 170 GPa upon heating to about
159 oordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate ch
160 bstrates that have the transferring hydrogen atoms in close proximity, such as ortho-tetrachlorobenzo
161 theory (DFT), supported by quantum theory of atoms in molecules and natural bond orbital analysis.
163 lacing stepwise the oxygen atoms with sulfur atoms in the carboxylate groups of sodium terephthalate
168 ne protein structure-the ionization of heavy atoms increases the local radiation damage that is seen
169 mental mercury due to reactions with halogen atoms, influencing atmospheric composition and pollutant
170 *...H)() transition state, during which a Ni-atom inserts into the C-H bond and donates its electron
171 , which is a product expanded by one arsenic atom, instead of the expected complex [(Cp(Bn)Fe)2(mu,et
174 hotochemical reactivity of a specific carbon atom is modified as a result of the presence of the exci
175 pating group of glycosyl donors by a halogen atom is shown to specifically induce degradation of tran
176 iron(V)oxo units (Fe(V)O), wherein the iron atom is two oxidation equivalents above the Fe(III) rest
177 exacoordinate environment around the silicon atoms is given by (29)Si nuclear magnetic resonance anal
179 m based on size adjustment of the basic meta-atoms is proposed for ultra-wideband manipulation of ele
180 In this Perspective, the "necessary nitrogen atom" is shown to be a versatile high-impact design elem
184 omputational modeling performed with the all-atom MD simulations for Abeta(14-23) peptide shows that
185 d and pre-melted Ni NPs (Voter-Chen Embedded Atom Method potential) indicate a common dynamic heterog
187 or these five DNA nanoparticles and with all-atom molecular dynamics simulations for the tetrahedron
189 We use transition networks derived from all-atom molecular dynamics simulations to show that the oli
191 free energy perturbation method based on all-atom molecular dynamics simulations, can provide accurat
196 mers (5 Si atoms/molecule) and dimers (10 Si atoms/molecule) dominated the mass spectra of aerosols a
197 ile ring-opened species (neither 5 nor 10 Si atoms/molecule) dominated the mass spectra of aerosols a
202 crease in water uptake is a result of oxygen atoms occupying the vacancies in the hydrophilic exfolia
203 modifying the protein backbone at the Calpha atom of a Pro residue to produce 2-hydroxyproline (2-Hyp
205 is laser excitation of a quantum state of an atom of antimatter represents the most precise measureme
206 re to demonstrate that the 6'-pro-R-hydrogen atom of GenX2 is stereoselectively abstracted by the 5'-
207 tary reactions with methane where the carbon atom of the product is oxidized and has a FOS less negat
209 thiolation reactions by donating the sulfur atom of their exclusive cysteine residues to the substra
212 l mode of H2 activation, in which the Si(II) atoms of the [Si(II)(Xant)Si(II)] ligand are involved in
213 mine building block that contains all carbon atoms of the D and E ring of the natural product could b
215 es (R)- or (S)-30, which contain the C11-C13 atoms of the target, to provide diastereomeric diketones
216 pported atoms, however, the single supported atoms on inert substrates (e.g. alumina) are limited to
217 ssion electron microscopy can identify metal atoms on protein only if the protein structure is solved
218 ifferent geometric configurations of surface atoms on supported metal nanoparticles have different ca
221 oupling between light and excitations of the atoms, one can experimentally study phase transitions of
222 and synthesized by introducing fluorine (F) atoms onto the end-capping group 1,1-dicyanomethylene-3-
224 NMR and DFT calculations, that the chalcogen atoms oriented within the macrocycle cavity are able to
225 unneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic
226 by linear atom arrangement, with carbonyl O atom positioned on the three-fold symmetry axis of the N
227 ribbons of ultimate width, they are valuable atom-precise model systems for studying the properties o
228 ulations, we have demonstrated that hydrogen atoms preferentially occupy substitutional positions rep
229 inatively unsaturated gold atoms, two oxygen atoms preferentially share a gold atom with a bond dista
230 d (18) O2 unambiguously show that the oxygen atoms present in the Mn(IV) dimers originate from O2 .
231 te the origin of the highest (240)Pu/(239)Pu atom ratio of 0.293 +/- 0.028 we found close to FDNPP.
232 From a starting number of 2000 atoms, 1400 atoms reach quantum degeneracy in 300 milliseconds, as c
234 ins containing between three and 21 fluorine atoms readily polymerize under controlled conditions.
235 us Se relates to the relative fraction of Se atoms residing in infinity1Se chains versus in Se8 rings
236 deling of electrostatic forces on individual atoms, residues, domains and molecules, and generates an
237 )Pr)2) (2), undergoes insertion of chalcogen atoms resulting in a series of thorium chalcogenolate co
243 bination of coarse-grained "Martini" and all-atom simulations are used to identify two, to our knowle
245 d subsequent trapping with either a hydrogen atom source (PhSiH3 ) or an electron-deficient olefin.
246 new distance- and orientation-dependent, all-atom statistical potential derived from side-chain packi
247 h as methyl transfer to electrophilic carbon atoms, sulfur to Calpha atom thioether bonds, or carbon-
249 revealed disordered vacancies of the same Ce atoms that were modulated in the first domain type, lead
250 n proceeds by H2O(+) abstracting a surface O-atom, then forming an excited precursor state, which dis
251 re colloidal synthesis of single-layer, five-atom-thick, beta-In2Se3 nanosheets with lateral sizes tu
252 electrophilic carbon atoms, sulfur to Calpha atom thioether bonds, or carbon-carbon bond formation.
254 zonitrile (2) substituting its para-fluorine atom to form 2-(4-cyanotetrafluorophenyl)-4,4,5,5-tetram
255 t involves coordination of the substrate's N-atom to haem-Fe(II) with electron transfer and concomita
256 polyatomic molecules that contain one heavy atom to ultra-intense (with intensities approaching 10(2
257 he distance between hydrogen atom and carbon atom to which it migrates in the result of the sigmatrop
260 is study spans different spatial scales from atoms to cells by combining X-ray crystallography with e
261 disordered packings of objects ranging from atoms to grains, spanning seven orders of magnitude in d
263 c data are consistent with metal-mediated Cl atom transfer as the predominant pathway enabling dual C
265 e reaction cycle and is followed by hydrogen-atom transfer from the CE1-H group of trimethyl histidin
267 rom the thermodynamic point of view hydrogen atom transfer is the preferred mechanism in the reaction
268 idyl methacrylate (GMA) by surface initiated atom transfer radical polymerization (SI-ATRP) and hexam
270 mer was synthesized and chain extended using atom transfer radical polymerization from the model prot
271 essing CT states for photoredox catalysis of atom transfer radical polymerization lies in their abili
273 istal metal site leads to a change in oxygen atom transfer reactivity by ca. two orders of magnitude.
275 the oxorhenium(VII) moiety (classical oxygen atom transfer) rather than through initial internal elec
277 a competent oxidant in an intermetal oxygen atom transfer, C-H bond activation and olefin epoxidatio
278 sis characterized by intramolecular hydrogen atom transfer, radical fluorination, and ultimate restor
282 urfaces with coordinatively unsaturated gold atoms, two oxygen atoms preferentially share a gold atom
285 struction of a LaB6 crystal in which light B atoms were clearly resolved together with the heavy La a
286 ifiable Lewis acids centered on the nitrogen atom, which provide stable and well-characterized adduct
287 of percolation clusters formed by subsets of atoms, which can have important consequences for structu
288 two oxygen atoms preferentially share a gold atom with a bond distance of 0.194-0.196 nm and addition
291 ar gas-phase reaction of ground-state carbon atoms with 1,3,5-cycloheptatriene (C7 H8 ) on the triple
292 al to simultaneously interrogate millions of atoms with a high spectroscopic quality factor of 4 x 10
293 additionally bind to two other surface gold atoms with a larger bond distance of 0.203-0.213 nm, for
294 erators, to convert the fast ions to neutral atoms with little change in momentum, transform these to
295 actions and heterogeneous catalysis of metal atoms with low coordination numbers, such as found at at
296 tic transportation of Rubidium ((87)Rb) cold atoms with minimal loss and heating with as few as three
297 oxidation products with 2-6 catenated sulfur atoms with or without oxygen insertion, which accumulate
298 es obtained by replacing stepwise the oxygen atoms with sulfur atoms in the carboxylate groups of sod
299 e, the CO is coordinated to the heme a3 iron atom, with a bent Fe-C-O angle of approximately 142 degr
300 ne precursors, the connectivity of a silicon atom within the network extends beyond its chemical coor
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