ライフサイエンスコーパス: activation barrier

1 gy landscape model characterized by a single activation barrier.

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

3 arrangement owing to its significantly lower activation barrier.

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

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

6 egment and refolded pepsin lower the folding activation barrier.

7 driving this first hole transfer reduces the activation barrier.

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

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

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

11 ailed experimental study because of its high activation barrier.

12 semibullvalenes and their Cope rearrangement activation barrier.

13 vations only proceed through an irreversible activation barrier.

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

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

16 entify the transition state and the required activation barrier.

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

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

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

20 d is not an inherent requirement for low C-H activation barriers.

21 several channels with significantly reduced activation barriers.

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

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

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

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

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

27 e favorable interaction, resulting in higher activation barriers.

28 agation follows a radical mechanism with low activation barriers.

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

30 eviously unrecognized quantitative trends in activation barriers.

31 peting bimolecular reactions that have lower activation barriers.

32 lenyl ether is associated with unusually low activation barriers.

33 ecules) are caught in the act of surmounting activation barriers.

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

35 ptatrienylidenes are found to have very high activation barriers.

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

37 lattice architectures yield distinct lattice activation barriers.

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

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

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

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

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

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

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

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

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

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

48 nisms of thermal quenching - transition over activation barrier and phonon-assisted escape.

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

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

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

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

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

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

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

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

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

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

66 and 2-diazenyl-phenylcarbene 16 over modest activation barriers, and the latter carbenes cyclize ver

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

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

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

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

71 High activation barriers associated with rate-limiting elemen

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

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

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

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

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

77 t only are more exothermic and exhibit lower activation barriers but also are associated with earlier

78 O(2) surface increased the H(2) dissociation activation barrier by ~0.2 eV, in good agreement the dif

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

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

81 rrections is used to show that these thermal activation barriers can be significantly reduced through

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

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

84 Activation barriers correlate closely with both distorti

85 Activation barriers decrease on going from methanol to e

86 llylic C-H bonds (Delta(1)J(CH)) and the C-H activation barriers (DeltaDeltaG(*)) has also been deter

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

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

89 of 2.0 kcal mol(-1) (0.087 eV) and that the activation barrier, DeltaG (*), is lowered by 4.8 kcal m

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

91 This result is consistent with the low activation barriers determined by computational investig

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

93 Moreover, to elucidate the origin of activation barriers, energy decomposition analysis calcu

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

95 esults provide the first-ever measure of the activation barrier for a structural change that initiate

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

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

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

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

100 Hence, we propose that lowering the activation barrier for complexation is not a major drivi

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

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

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

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

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

106 explanation of how these factors affect the activation barrier for growth rates has not been develop

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

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

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

110 Consistent with an activation barrier for pointed end polymerization, G-act

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

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

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

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

115 indicate that nonresonant photons lower the activation barrier for some pathways relative to others

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

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

118 esult in <=1.0 kcal mol(-1) decreases in the activation barrier for substrate deprotonation.

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

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

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

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

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

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

125 The calculated activation barrier for the highly exothermic reaction to

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

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

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

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

130 a third Mg(2+) in the active site lowers the activation barrier for the water-as-base mechanism, as d

131 halogen bond, its importance in lowering the activation barrier for this reaction, the presence of ra

132 The activation barrier for this rearrangement is extremely l

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

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

135 use 1.3-2.0 kcal/mol larger increases in the activation barrier for wildtype ScOMPDC-catalyzed deuter

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

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

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

139 Low activation barriers for beta-elimination are offered as

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

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

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

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

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

145 bstantially high temperature to overcome the activation barriers for forming and moving of grain boun

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

147 e electronic conduction, is anisotropic with activation barriers for lithium hopping of 100-200 meV d

148 We report for the first time that the activation barriers for nucleotide association are the s

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

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

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

152 The activation barriers for rearrangement of acyl thiocyanat

153 ue products, and exhibits different apparent activation barriers for ring opening.

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

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

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

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

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

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

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

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

162 The activation barriers for the cycloadditions of phenyl azi

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

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

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

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

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

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

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

170 The correlations of activation barriers for vinyl radical attack with aromat

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 <= 3 in Li(x)TiNb(2)O(7)) is rapid with low activation barriers from NMR and D(Li) = 10(-11) m(2) s(

174 uggedness of the energy landscape and raises activation barriers governing dislocation activities.

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

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

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

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

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

188 agreement between experimental and computed activation barriers is within +/-1 kcal mol(-1), with a

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

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

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

192 The activation barriers obtained from Arrhenius plots are si

193 of the conditions that we test, the smallest activation barrier occurs for a reaction where a Mg(2+)-

194 removal under H(2) proceeds with an apparent activation barrier of (72 +/- 13) kJ mol(-1).

195 k(1) = 0.17 s(-1) g(cat)(-1) and an apparent activation barrier of (80 +/- 8) kJ mol(-1).

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

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

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

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

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

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

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

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

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

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

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

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

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

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

210 + 2]-photoaddition on thermodynamics and the activation barrier of the [3,3]-sigmatropic tautomerism.

211 3 atom, is computed to be slow due to a high activation barrier of the C(2v)-symmetric transition sta

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

213 f the substrate significantly influenced the activation barrier of the cyclization, whereas the effec

214 c equivalent PD on the basis of the rate and activation barrier of the decorrelation step.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

231 of chemical transformations by reducing the activation barriers of uncatalyzed reactions.

232 Experimental activation barriers on Pt clusters agree with density fu

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

234 ver, K(3)PO(4) significantly reduces the C-H activation barrier over the decarboxylation reaction bar

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

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

237 In contrast, smooth surfaces with higher activation barriers prohibit effective domain nucleation

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

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

240 The activation barriers, reaction constants, and correspondi

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

242 The calculated activation barriers strongly correlate with transition s

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

244 le thermodynamic driving force and a smaller activation barrier than 1 to carry out C-H bond activati

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

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

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

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

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

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

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

252 ame time, ambient temperatures help overcome activation barriers that impede diffusion and reactions.

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

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

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

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

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

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

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

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

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

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

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

264 The low activation barrier to the Cope rearrangement of semibull

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

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

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

268 nformation on the gearing mechanism, and the activation barriers to gearing were calculated using den

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

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

271 Activation barriers to the electrochemical oxidation for

272 ted by the sensitivity of the calculated C-H activation barriers to the external nucleophile and to c

273 The activation barriers to these torsional motions range fro

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

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

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

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

278 Density functional theory (DFT) shows that activation barriers vary widely with the number and arra

279 The activation barrier versus hydration number follows the E

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

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

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

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

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

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

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

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

288 namics of active sites and even the stepwise activation barriers were obtained, which would be challe

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

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

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

292 ameters appear to possess the same Arrhenius activation barrier, which suggests a single dominant agi

293 nsolvated (in case of PF(6) (-)) lowered ORR activation barriers with a 200-mV lower overpotential fo

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