ライフサイエンスコーパス: thermochemistry

1 ms and for various intramolecular phenomena (thermochemistry).

2 r B3LYP/6-31G* model chemistry for molecular thermochemistry.

3 es or larger hydrocarbons by fermentation or thermochemistry.

4 rotobranching which are well-known to affect thermochemistry.

5 The thermochemistry and activation energy barriers for all t

6 The thermochemistry and activation energy barriers for all t

7 The thermochemistry and activation energy barriers of the el

8 substituents have a large effect on both the thermochemistry and activation energy of these rearrange

9 lso discuss the impact of scaling on surface thermochemistry and adsorbate coverage.

10 hoice of mechanism is influenced both by the thermochemistry and by the intrinsic barriers.

11 on of temperature allow determination of the thermochemistry and insight into how proton transfer is

12 , such as O(sb), can play in determining the thermochemistry and kinetics of elementary steps catalyz

13 ery relevant to find new ways to control the thermochemistry and kinetics of these topological switch

14 The gas phase and aqueous thermochemistry and reactivity of nitroxyl (nitrosyl hyd

15 The thermochemistry and transition states of the electrocycl

16 ctivity, but also on the reaction mechanism, thermochemistry, and chemical bonding of the isoelectron

17 Structures and binding thermochemistry are investigated for protonated PhePhe a

18 om (KK + 2H) (2+) correlate with the product thermochemistry but are independent of charge distributi

19 rgy of the transition state as a function of thermochemistry, but the Hammond postulate does appear t

20 been developed, which predicts the reaction thermochemistry by using thermochemical properties of mo

21 ctron transfer due to their very unfavorable thermochemistry (Delta G(o)).

22 cit solvent is required to achieve favorable thermochemistry for fluoride elimination and generation

23 ments enabled the activation and equilibrium thermochemistry for formation of the agostic bridge to b

24 rent degrees are often used in computational thermochemistry, for example, to increase accuracy when

25 For example, the study of thermochemistry in the gas phase (i.e., acidities, basic

26 lied quantum mechanical methods to study the thermochemistry involved in the ring-opening reactions o

27 In all cases, the literature thermochemistry is evaluated and, in many cases, reancho

28 The experimental thermochemistry is favorably compared with density funct

29 lso indicate that the entropic effect on the thermochemistry is huge and is dominated by multistructu

30 Benchmark results for the general main group thermochemistry, kinetics, and noncovalent interactions

31 Lastly, thermochemistry measurements for the perrhenate sodalite

32 upled electron transfer (PCET) reactions and thermochemistry of 5,6-isopropylidene ascorbate (iAscH-)

33 sion-induced dissociation (CID) study on the thermochemistry of Co(CO)(2)NOPR(3), R = CH(3) (Me) and

34 The thermochemistry of interconversions of these species has

35 tron distributions, geometry of the ligands, thermochemistry of molecule formation, and the energetic

36 errhenate sodalite were used to estimate the thermochemistry of pertechnetate sodalite based on a rel

37 The thermochemistry of stationary structures was evaluated a

38 The thermochemistry of straight-chain alkynes and polyynes i

39 A brief evaluation of the literature thermochemistry of TEMPOH and (t)Bu(3)PhOH supports the

40 o the central barrier correlate with overall thermochemistry of the F(+) for O interchange, but in a

41 We review the thermochemistry of the peroxyl radicals, CH(3)OO and CH(

42 fide intermediate, which emphasizes that the thermochemistry of thiol-disulfide exchange in PDI is in

43 Thermochemistry of various decomposition and isomerizati

44 technological applications: for example, in thermochemistry-on-a-chip, DNA microarrays, fibre-optic

45 Solar thermochemistry presents a promising option for the effi

46 unctional theory predictions of the reaction thermochemistry prove that bimolecular homolytic substit

47 ation depletes this ion, consistent with the thermochemistry since associative deprotonation Bz(.+)(H

48 First principles thermochemistry studies were used to explain stability a

49 This study explores, using experimental thermochemistry, the role of composition, oxidation stat

50 The thermochemistry then suggests that the (Bz x Py)(*+) het

51 The present work reexamines this thermochemistry using ligand-exchange equilibrium measur

52 n rate constants for systems with well-known thermochemistry was evaluated.

53 This thermochemistry yields DeltaG = -10 +/- 29 kJ.mol(-1), D