ライフサイエンスコーパス: activation barrier

1 driving this first hole transfer reduces the activation barrier.

2 drolysis, leading to large increments in the activation barrier.

3 c on-rate and the location and height of the activation barrier.

4 x sites (Pauling sites) of N-C60 without any activation barrier.

5 ailed experimental study because of its high activation barrier.

6 s energy is the principal contributor to the activation barrier.

7 , and often requires a catalyst to lower the activation barrier.

8 semibullvalenes and their Cope rearrangement activation barrier.

9 o valence tautomers, while not affecting the activation barrier.

10 s for the height and location of the folding activation barrier.

11 d, which yields a slightly higher calculated activation barrier.

12 ioned in the product metal site, lowered the activation barrier.

13 on free-energy profile that exhibits a broad activation barrier.

14 gy landscape model characterized by a single activation barrier.

15 y a direct role in determining the effective activation barrier.

16 arrangement owing to its significantly lower activation barrier.

17 h is separated from native pepsin by a large activation barrier.

18 ty of the activated C-H bond and reduces C-H activation barrier.

19 egment and refolded pepsin lower the folding activation barrier.

20 uit of o-quinonoid intermediates with graded activation barriers.

21 n Huckel and Mobius conformers with very low activation barriers.

22 to cyclohexene, resulting in an increase in activation barriers.

23 lenyl ether is associated with unusually low activation barriers.

24 om the water solution is discouraged by high activation barriers.

25 e favorable interaction, resulting in higher activation barriers.

26 agation follows a radical mechanism with low activation barriers.

27 ement along a free energy landscape with low activation barriers.

28 eviously unrecognized quantitative trends in activation barriers.

29 peting bimolecular reactions that have lower activation barriers.

30 ually both exothermic and accompanied by low activation barriers.

31 in and out of the catalytic site and reduce activation barriers.

32 ptatrienylidenes are found to have very high activation barriers.

33 n is governed by the magnitude of associated activation barriers.

34 lattice architectures yield distinct lattice activation barriers.

35 several channels with significantly reduced activation barriers.

36 d to be close and the paths proposed had low activation barriers.

37 through a transition state (TS) with a small activation barrier (0.22-0.37 eV).

38 sition resulted in only small changes in the activation barrier (+/-0.3 kcal/mol), with little stereo

39 The lowest activation barrier, 0.73 eV, is found for a reaction tha

40 hanism is shown to require a relatively high activation barrier (17.8 kcal/mol), in which the initial

41 tates are highly similar and result in large activation barriers (~25 kcal/mol) due to steric interac

42 by a triple bond adds 6-6.5 kcal/mol to the activation barrier; a second triple bond adds 4.3-4.5 kc

43 The calculated rate constant and activation barrier agree well with the experimental data

44 re is presumably associated with the highest activation barrier along the full pathway; therefore, it

45 The contribution of a lower activation barrier alternative reaction pathway involvin

46 nation transition state, leading to a higher activation barrier and a greater entropy gain for the ra

47 y conformation and modulate the width of the activation barrier and hence the reaction rate.

48 This pathway has a force-sensitive activation barrier and is significantly accelerated by f

49 ionic transport: the softer bonds lower the activation barrier and simultaneously decrease the prefa

50 ve mechanism that can justify the reasonable activation barrier and the associated stereochemical fea

51 f the chemical reaction is determined by the activation barrier and the corresponding reorganization

52 The low activation barrier and the deviation from unity of the r

53 ronous transition states, proceed with lower activation barriers and are more exothermic than the ana

54 e to the challenges in dealing with the high activation barriers and complications in handing hydroge

55 gy relationship, with slope 0.8, between the activation barriers and Gibbs free energies for these TI

56 to have the maximum effect and to raise the activation barriers and lifetimes of the CPDs considerab

57 rearrangement has at least 5 kcal/mol higher activation barriers and prohibitively unfavorable produc

58 Quantum chemical calculations of activation barriers and reaction energies for 1,3-dipola

59 rium constants, which reflect the respective activation barriers and reaction enthalpies for these tw

60 with quantum-state multiplicity to allow low activation barriers and robust operation.

61 eviously reported linear correlation between activation barriers and the energy required to distort r

62 tions change the reaction coordinate and the activation barrier, and it is clarified that the corresp

63 lkyl group migration step has a much reduced activation barrier, and its rate is not markedly influen

64 erence in dominating dissociation reactions, activation barriers, and reaction rates.

65 he proposed radical mechanism, with very low activation barriers, and rule out mononuclear mechanisti

66 information about the catalytic mechanisms, activation barriers, and structural evolution of the act

67 ation contrasts with the view that intrinsic activation barriers are constant.

68 istinct pathways to pentalenene with similar activation barriers are described, each differing from p

69 However, the activation barriers are not significantly different betw

70 r this purpose) and show that the changes in activation barriers are strongly correlated with the cor

71 he predicted folding and unfolding pathways, activation barriers, Arrhenius plots, and rate-limiting

72 olarization combined with increased Z-isomer activation barriers as the selectivity governing factors

73 al states of similar energy separated by low activation barriers, as well as from the mobility of ant

74 High activation barriers associated with rate-limiting elemen

75 n used to investigate the thermodynamics and activation barriers associated with the direct oxidation

76 henius with a single temperature-independent activation barrier at low temperatures and high viscosit

77 l rate processes, fast folding proteins have activation barriers at low temperatures, but unlike trad

78 d, higher oxygen coverages lead to lower C-H activation barriers, because the basicity of oxygen adat

79 conformational reconfiguration and (ii) the activation barrier being determined principally by entha

80 hows all decompositions to be very fast with activation barriers below 21 kcal.mol(-1), and the compa

81 form weak hydrogen-bonded intermediates with activation barriers between 7 and 10 kcal/mol.

82 We find 2.3 kcal/mol activation barriers between the alpha-helix-like and PPI

83 This result demonstrates very high activation barriers between these solution conformations

84 abilization of Pd(II) reactant and increased activation barrier beyond the practical range.

85 omote SNARE-mediated fusion by lowering this activation barrier by inducing high positive curvature i

86 A low activation barrier (calculated approximately 5-6 kcal/mo

87 stigate how well the experimentally obtained activation barriers can be reproduced by the calculation

88 leophilic attack is supported by the reduced activation barriers computed with the more electron-rich

89 rhodium carbenoids display potential energy activation barriers consistent with the much higher sele

90 Activation barriers correlate closely with both distorti

91 Activation barriers decrease on going from methanol to e

92 The activation barrier DeltaG is smaller due to a lower enth

93 that are required for the evaluation of the activation barrier (deltaG(ET)) for electron-transfer se

94 The activation barrier (DeltaG) of 19.6 kcal.mol(-1) for the

95 For several compounds the activation barriers (DeltaG(double dagger)) of racemizat

96 Measured monomolecular alkane activation barriers depended on catalyst and reactant pr

97 , may play an important role in lowering the activation barrier during the catalysis.

98 lta(-)) interactions in the SN2 TS lower net activation barriers (E(b)) and enhance reaction rates, w

99 from the presence of side reactions with low activation barriers, especially important when the react

100 The calculated activation barrier for a concerted four-centered elimina

101 hyl groups on the SAM backbone decreases the activation barrier for amine-terminated SAMs by 5 kcal/m

102 ant polypeptide chains, thereby lowering the activation barrier for beta-sheet formation.

103 In contrast, the activation barrier for C-H activation increases with dec

104 ificantly greater than the overall concerted activation barrier for C-H bond cleavage in support of t

105 ng interaction that significantly lowers the activation barrier for C-OH bond cleavage from the metal

106 ulations reveal that Cu4 clusters have a low activation barrier for conversion of CO2 to CH3OH.

107 on of these factors substantially lowers the activation barrier for electron transfer compared to the

108 ability of the intermediate and controls the activation barrier for ene product formation.

109 In every hydroperoxide examined, the activation barrier for FeO-OH isomerization, in the abse

110 The native state stabilization and decreased activation barrier for folding conferred by N-glycosylat

111 s of the HAT step using DFT reveals that the activation barrier for H atom donation from PhSH is sign

112 C(4a)-hydroperoxyflavin markedly reduce the activation barrier for H2O2 elimination relative to the

113 n of water on an acidic proton decreases the activation barrier for hopping to 11.2 kJ mol(-1) by fac

114 by up to several kBT and thus can lower the activation barrier for interactions involving the DNA su

115 The activation barrier for migration along either open tethe

116 emperature-dependent measurements provide an activation barrier for motion of 5.2 +/- 1.0 kcal/mol an

117 protonation transition state and reduces the activation barrier for protonation, suggesting a vital r

118 onstrate that 1,2-BN cyclohexane has a lower activation barrier for ring inversion than cyclohexane d

119 surface hydroxyls substantially lowered the activation barrier for rotational motion across the surf

120 variable chain length, demonstrates that the activation barrier for short-range ET is dominated by th

121 r one-dimensional diffusion and indicates an activation barrier for sliding of only 0.5 kcal/mol (1 k

122 with increasing size, and a lowering of the activation barrier for spin relaxation as the QD is incr

123 We also found a large activation barrier for steady-state glutamate transport,

124 This directly reflects on the activation barrier for surface water diffusion, i.e., ho

125 yloxide with the hydroxyl species lowers the activation barrier for the alpha-dehydrogenation process

126 tified product metal site does not alter the activation barrier for the chemical reaction indicating

127 A discontinuity in the activation barrier for the chemical reaction is not expe

128 rom a chiral anion dependent lowering of the activation barrier for the desired pathway.

129 s imposed by selected backbones increase the activation barrier for the helical isomerization in (Z,Z

130 The calculated activation barrier for the highly exothermic reaction to

131 e NH is deprotonated, drastically raises the activation barrier for the nucleophilic attack.

132 ride, which is caused by the significant low activation barrier for the P-F bond formation.

133 f the oxide with Au nanoparticles lowers the activation barrier for the solid-state reaction by appro

134 hree key transition states, with the highest activation barrier for the transfer of oxygen from N2O t

135 vealed that the Pd-Ti interaction lowers the activation barrier for turnover-limiting amine reductive

136 inding are mediated solely by changes in the activation barrier for unfolding.

137 The much larger activation barrier for XI-catalyzed isomerization of D-x

138 and by following the equilibration kinetics, activation barriers for all reactions were calculated.

139 mercury, were also modeled, and the computed activation barriers for all three organomercurial substr

140 Low activation barriers for beta-elimination are offered as

141 -B3LYP reproduce the experimentally observed activation barriers for both olefins very well with very

142 Reaction energies and activation barriers for C-H bond activation in DME to fo

143 +)-coupled transporters to avoid prohibitive activation barriers for charge translocation.

144 o the oxidopyrylium and alkene groups on the activation barriers for cycloaddition.

145 egative charges on the complexes lowered the activation barriers for desorption of arsenate, and in c

146 e metal ion, which can result in high energy activation barriers for electron transfer.

147 metal catalyst design features to reduce the activation barriers for homogeneous CO hydrogenation.

148 ce of donor dopants can significantly reduce activation barriers for oxygen reduction on anatase.

149 The activation barriers for passage over the 4-substituted r

150 s reveal the underlying factors that control activation barriers for propagation and chain-transfer p

151 The activation barriers for rearrangement of acyl thiocyanat

152 The SE and DeltaH(hyd) are correlated with activation barriers for the [3 + 2] cycloaddition of a s

153 This can be ascribed to higher activation barriers for the approach of the singlet carb

154 lize adsorbed intermediates and increase the activation barriers for the bimolecular kinetically rele

155 Eyring analysis revealed the activation barriers for the C-F hydroxylation reaction f

156 of TIM result in an identical change in the activation barriers for the catalyzed reactions of whole

157 tations result in an identical change in the activation barriers for the catalyzed reactions of whole

158 dscape of an enzyme and then to evaluate the activation barriers for the chemical step in different r

159 Furthermore, the calculated activation barriers for the coupling of acetaldehyde, th

160 The activation barriers for the cycloadditions of phenyl azi

161 heory to predict the force dependence of the activation barriers for the cycloreversions of both isom

162 ional theory calculations, which provide the activation barriers for the formation and bond scission

163 the adsorbed species; the energy balance and activation barriers for the individual reaction steps ar

164 This work reevaluates the activation barriers for the primary proton transfer (PT)

165 By comparison, gas phase activation barriers for the rearrangement of acetyl, piv

166 his species, a hexameric cage was formed and activation barriers for the various reactions were calcu

167 The activation barriers for thermal reversion of 2Q-4Q, as d

168 cted to strongly affect the magnitude of the activation barriers for these reactions.

169 The reaction energies and activation barriers for three modes of arsenate adsorpti

170 otential energy surface (PES) with classical activations barriers for the hydrogen abstraction step t

171 calculations show a reduction in the methane activation barrier from 1.07 eV on Co(0001) to 0.87 eV o

172 ion of nearby V atoms, leading to a range of activation barriers from 34 to 23 kcal/mol.

173 store water absorption after systemic T cell activation, barrier function is only partially corrected

174 es C, and distinct values for the associated activation barrier have been observed on either side of

175 This is also the order of the activation barriers (high --> low).

176 Activation barriers in agreement with experimental rate

177 e predict decomposition mechanisms and their activation barriers in condensed delta-HMX phase, sensit

178 al, or phosphate bonds, occur with very high activation barriers in the gas phase but occur much more

179 The difference between the highest activation barriers in the two pathways was computed to

180 In general, the rates decrease (activation barriers increase) according to the following

181 e isomerization rate constants decreased and activation barriers increased with increasing DPE, as al

182 e significant differences in their rates and activation barriers, indicating that slower reactions ar

183 + to the transporter are associated with low activation barriers, indicative of diffusion-controlled

184 on of the nitriles by 4, with remarkably low activation barriers, involving precoordination of the ni

185 This low activation barrier is discussed in terms of the optimiza

186 as catalysis is concerned, the change in the activation barrier is due to the change in the electrost

187 sigmatropic shift (2 --> 4), among which the activation barrier is higher for [1,5]H-shift (2 --> 4),

188 at the observed entropic contribution to the activation barrier is of electrostatic origin.

189 h limited phase stabilities yet high kinetic activation barriers is challenging.

190 sequence does not alter the position of the activation barrier, it changes values of the off rates s

191 gram along a reaction coordinate in which an activation barrier limits the rate at which reactants ca

192 tribution to the lowering of the free energy activation barrier (<0.5 kcal/mol), and solvent polariza

193 dard laboratory conditions, its dissociation activation barriers may permit C(CH3)5(+) fleeting exist

194 The activation barriers obtained from Arrhenius plots are si

195 PC, is thermally activated with an apparent activation barrier of 105-115 meV.

196 tramolecular proton/hydride exchange with an activation barrier of 12 kcal/mol.

197 e formation of a dative-bond complex with an activation barrier of 16-20 kcal/mol.

198 ia N-migratory insertion into the Co-C bond (activation barrier of 2.2 kcal mol(-1)).

199 d 10 kcal/mol (dimer 2), with a cis to trans activation barrier of 20 kcal/mol.

200 s 20.4 +/- 1.1 kcal/mol, consistent with the activation barrier of 20.9 kcal/mol estimated from the e

201 Our calculations predict a rate determining activation barrier of 25.9 kcal/mol in solution phase, w

202 idizes ethane to ethanol is found to have an activation barrier of 280 kJ/mol, in contrast to 82 kJ/m

203 ining step is the hydrophosphination with an activation barrier of 31.7 kcal/mol, indicating that the

204 ed by the rotation of biphenyl units with an activation barrier of 38 kcal/mol.

205 , which proceeds with an apparent calculated activation barrier of 53 kJ/mol which is in very good ag

206 ely 7.4 x 10(-7) s(-1), despite an estimated activation barrier of 7.5 kcal mol(-1).

207 e for the S(N)2 displacement pathway with an activation barrier of 9.8 kcal/mol.

208 ly 1 degrees C accuracy and to determine the activation barrier of a model kinetic trap.

209 s the dominant motion in all phases, with an activation barrier of approximately 21 meV in the ambien

210 The calculated activation barrier of approximately 6 kcal/mol for the C

211 cessible at room temperature, and a computed activation barrier of DeltaE (double dagger)(calcd) = +1

212 h as hexane tumble inside the cavity with an activation barrier of DeltaG(++) =16.2 kcal/mol.

213 to 45 degrees C, we measured a value for the activation barrier of DeltaG(double dagger) = 71 +/- 5 k

214 d Cu(I) self-exchange equilibrium with a low activation barrier of deltaG++ = 44 kJ.mol(-1) and k(obs

215 yst structure, in turn lowering the relative activation barrier of hydride transfer by ~1-2 kcal mol(

216 + 2]-photoaddition on thermodynamics and the activation barrier of the [3,3]-sigmatropic tautomerism.

217 anti-diradical is equal to or lower than the activation barrier of the concerted reaction.

218 arginine residue to glutamine increases the activation barrier of the hydride transfer reaction by a

219 e of the ester functionality in lowering the activation barrier of the key step of the gallium- and i

220 alytic phosphotransfer, and it may lower the activation barrier of the phosphotransfer reaction.

221 compound plays a crucial role to reduce the activation barrier of the reaction pathway.

222 Derived from temperature-dependent CTRs, the activation barrier of the Ru@Pt catalyst for the HER-HOR

223 s-isomer in combination with the low thermal activation barrier of the trans- to cis-isomerization ty

224 Guided by this finding, we determine the activation barrier of the trigger mechanism as a functio

225 quantum yield of photoisomerization and the activation barrier of thermal isomerization of constrain

226 ch indicate that all the rearrangements have activation barriers of <35 kcal/mol, thus making them re

227 t) can be derived from the [2+2] adduct with activation barriers of 15.5 and 21.4 kcal/mol.

228 located in the interconversion pathways with activation barriers of 27 kcal mol(-1).

229 s-Alder (HDDA) reaction are competitive with activation barriers of approximately 36 kcal/mol.

230 porating the role of water solvation) of the activation barriers of elementary steps, a new path that

231 The modest activation barriers of H-assisted CO* dissociation paths

232 s confirm that pi-conjugation lowers the net activation barriers of SN2 allyl (1t, coplanar), benzyl,

233 The transition states and activation barriers of the 1,3-dipolar cycloadditions of

234 c proposals, most works have not related the activation barriers of the different assumed steps to th

235 The activation barriers of the two steps differ by only appr

236 roup, is responsible for differentiating the activation barriers of top- and bottom-face attack.

237 zofurans 6a and 6c, have rate constants (and activation barriers) of k=9.29x10(-5) s-1 at 70 degrees

238 Experimental activation barriers on Pt clusters agree with density fu

239 reaction is endothermic and has a very high activation barrier; our quantum chemical calculations po

240 igher selectivity to aromatics, due to lower activation barriers over the solid acid sites.

241 slates into the equivalent difference in the activation barriers posed by two-dimensional crystals.

242 In each case, increasing the dissociation activation barrier prevents tetramer dissociation.

243 f chemomechanical kinetics--force lowers the activation barrier proportionally to the difference in a

244 bstraction by the incipient HO* radical with activation barriers ranging from 17 to 18 kcal/mol.

245 The activation barriers, reaction constants, and correspondi

246 However, the net activation barrier relative to reactants is only 8.9 kca

247 nearly degenerate Cope rearrangement with an activation barrier similar to that of the parent dihydro

248 The calculated activation barriers strongly correlate with transition s

249 ion of individual residues to the calculated activation barriers suggest that the broad promiscuity o

250 Picryl azide has considerably lower activation barriers than phenyl azide.

251 emperature dependent, with a field-dependent activation barrier that becomes negligible at moderate b

252 the concept of a strain-dependent effective activation barrier that is capable of simulating the kin

253 oiety involving three water molecules has an activation barrier that is reduced to 17.11 kcal/mol.

254 y thermal ionization of charge carriers with activation barrier that scales as the energy gap of the

255 e-ring analogue is attributed to the smaller activation barrier that separates the local intrachain s

256 he cyclization TS requires the passage of an activation barrier that should not be higher than 12-13

257 rtion/interaction model is a tool to analyze activation barriers that determine reaction rates.

258 hedral intermediate is rate-limiting and has activation barriers that range from 38 to 41 kcal/mol wi

259 The activation barriers thus obtained were compared with G3

260 Calculations show that the size of the activation barrier to adsorption caused by the rumpling

261 H group (i.e., the C4-O4 bond) influence the activation barrier to C5-C6 bond rotation due to transie

262 onding partners had different effects on the activation barrier to catalysis, the stability of ribozy

263 (-4) S cm(-1) at room temperature with a low activation barrier to conduction of 25 kJ mol(-1) .

264 hat of c-di-GMP) is probably due to a higher activation barrier to convert from the "open" conformer

265 on, these results require the presence of an activation barrier to describe the incorporation of ammo

266 ould have to surmount a significantly higher activation barrier to facilitate a substrate-assisted pa

267 i-bonded 2-pentene or with the equally large activation barrier to form an alkoxy group via a carbeni

268 Basophil anergy thus seems to function as activation barrier to prevent unwanted reactions against

269 promote polarization and thereby reduce the activation barrier to provide a highly diastereoselectiv

270 The low activation barrier to the Cope rearrangement of semibull

271 e mutations result in the same change in the activation barrier to the OMPDC-catalyzed reactions of t

272 nt patterns of complexity--from a cascade of activation barriers to competing dissociation pathways.

273 tion of SNAREs with synaptotagmin lowers the activation barriers to full fusion, and that complexin e

274 tmospheric NPF should be revised to consider activation barriers to individual chemical steps along t

275 idyl transfer and GTP hydrolysis to surmount activation barriers to large-scale conformational change

276 al theory estimates of reaction energies and activation barriers to probe the lowest energy paths.

277 Activation barriers to the electrochemical oxidation for

278 The activation barriers to these torsional motions range fro

279 For aryl-substituted acetylenes, the activation barrier toward the anti-diradical is equal to

280 For both proteins, ATP increases the activation barrier towards thermal denaturation.

281 eins may undergo downhill folding without an activation barrier under certain thermodynamic condition

282 ate, a unifying framework for predicting C-H activation barriers using a single universal descriptor

283 cloadditions due to their considerably lower activation barriers vis-a-vis the gallanediyl monomers,

284 nd in complexes with -2 charges, the highest activation barrier was 65 kJ/mol.

285 gle-turnover kinetic studies showed that the activation barrier was increased by 9.8 and 3.1 kcal/mol

286 tures within these clouds, reactions with an activation barrier were considered too slow to play an i

287 sonance and inductive effects toward the net activation barrier were determined computationally for t

288 The experimental activation barriers were determined to be E(a) = 25 +/-

289 Regarding their dynamic behavior, low activation barriers were found by DFT calculations for t

290 crepancies in the quantitative prediction of activation barriers were observed, all computational met

291 d to extrapolate the kinetic rate due to the activation barrier when that free energy difference is z

292 the "inverted parabola" corresponds to zero activation barrier when the electron-transfer reorganiza

293 ethylation reaction, which leads to a higher activation barrier, whereas for the LSMT, its active sit

294 vel and (ii) compare experimentally observed activation barriers with computed barriers.

295 senate to ferric hydroxide proceeded with no activation barrier, with Gibbs free energies of reaction

296 ometry of A- to B-type lamins established an activation barrier, with high lamin-A:B producing extrud

297 c substates in the order of their increasing activation barriers, with a distribution width for K to

298 eater than those calculated for outer sphere activation barriers, with deviations between observed an

299 nge of biological design is how to lower the activation barrier without sacrificing a large negative

300 calculating the change in the corresponding activation barriers without the need to invoke dynamical