ライフサイエンスコーパス: thermochemistry

1 ms and for various intramolecular phenomena (thermochemistry).

2 ton-coupled electron transfer (PCET) reagent thermochemistry.

3 es or larger hydrocarbons by fermentation or thermochemistry.

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

5 rotobranching which are well-known to affect thermochemistry.

6 ith critical changes in their reactivity and thermochemistry.

7 statistical tests and is used to correct DFT thermochemistry, achieving more than an order of magnitu

8 The thermochemistry and activation energy barriers for all t

9 The thermochemistry and activation energy barriers for all t

10 The thermochemistry and activation energy barriers of the el

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

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

13 the interplay between the reaction kinetics, thermochemistry and boundary conditions.

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

15 t not only on the reactivity but also on the thermochemistry and chemical bonding.

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

17 2-Flr-3-Me-BzO(-) was due to effects on the thermochemistry and kinetic barrier, rather than from co

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

19 In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunct

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

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

22 The thermochemistry and transition states of the electrocycl

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

24 with constraints from accretion chronology, thermochemistry, and the mass divergence of inner and ou

25 Structures and binding thermochemistry are investigated for protonated PhePhe a

26 FT results allowed not only the study of the thermochemistry aspects of all elementary reactions feat

27 quantitatively determine the H atom transfer thermochemistry at structurally well-defined Ti-oxo clus

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

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

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

31 These results are supported by thermochemistry calculations (DFT) and interpreted by mo

32 that the concepts of molecular bond strength thermochemistry can be applied to nanoscale materials.

33 Standardization of thermochemistry concepts in computational heterogeneous

34 formation using the best available molecular thermochemistry data and coupled to a detailed 1-d colum

35 d-state synthesis constructed from available thermochemistry data and devise a computationally tracta

36 ilability of extensive computed/experimental thermochemistry data.

37 as the higher rung SCAN meta-GGA on various thermochemistry datasets.

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

39 In addition to An-MOF thermochemistry, enthalpies of formation were determined

40 ic two-state (native unfolded) unfolder, and thermochemistry for a model membrane protein system bind

41 itative accuracy in computing solution-phase thermochemistry for flexible systems and caution against

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

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

44 e describe measurements of stoichiometry and thermochemistry for hydrogen bound to CoP.

45 The determined thermochemistry for these systems is then used to charac

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

47 With this method, we measure PCET thermochemistry in acetonitrile and tetrahydrofuran for

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

49 the unique possibilities offered compared to thermochemistry, including topological and temporal cont

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

51 the calculation of gas phase molecules whose thermochemistry is calculated using the same planewave b

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

53 The experimental thermochemistry is favorably compared with density funct

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

55 nsity functional theory (DFT) with elemental thermochemistry is used to rationalise these observation

56 D(T)/CBS accuracy on benchmarks for reaction thermochemistry, isomerization, and drug-like molecular

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

58 tatic potentials and fields that govern PCET thermochemistry may guide heterogeneous catalyst design.

59 Lastly, thermochemistry measurements for the perrhenate sodalite

60 stitution reactions, with rate constants and thermochemistry obtained from automated ab initio kineti

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

62 l not only gives subchemical accuracy on the thermochemistry of alkanes but it is extremely easy to u

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

64 ions on the covalently bonded properties and thermochemistry of HCNO.

65 The thermochemistry of interconversions of these species has

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

67 These parameters capture the thermochemistry of PCET at interfaces better than electr

68 studied in nonaqueous conditions, where the thermochemistry of PCET substrates is largely unknown.

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

70 The thermochemistry of stationary structures was evaluated a

71 The thermochemistry of straight-chain alkynes and polyynes i

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

73 lytes using a modifier can be related to the thermochemistry of the cluster formation, as subtle chan

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

75 The thermochemistry of the O-H bond formed and cleaved in fu

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

77 Theory (DFT) is widely used to calculate the thermochemistry of these species which might be surface

78 The thermochemistry of these transformations is strongly dep

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

80 Thermochemistry of various decomposition and isomerizati

81 ort on using E(OCP) measurements to quantify thermochemistry on any MOFs.

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

83 h the calculation and discussion of standard thermochemistry parameters, like gas-phase basicity (GB)

84 Solar thermochemistry presents a promising option for the effi

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

86 racterizes catalytic intermediates and their thermochemistry, providing a detailed mechanistic unders

87 DFT calculations of the association thermochemistry raise the tangible contribution of ion "

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

89 First principles thermochemistry studies were used to explain stability a

90 n alters the dehydrogenation/rehydrogenation thermochemistry, suggesting a novel strategy to enable r

91 Thermochemistry suggests that methane (CH(4)) should be

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

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

94 obust technique to determine nonaqueous PCET thermochemistry, these OCP measurements will be broadly

95 oductions to several emerging fields in PCET thermochemistry to give readers windows into the diversi

96 n situ diffraction studies and computational thermochemistry to provide mechanistic guidance for synt

97 s a rhenium(V) nitride with unfavorable PCET thermochemistry towards ammonia generation.

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

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

100 ude the understanding of the H atom transfer thermochemistry with atomic-level structural knowledge.

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