ライフサイエンスコーパス: bond energy

1 ple B-H bonds depends on the heterolytic B-X bond energy.

2 to its consistent underestimation of the C-C bond energy.

3 l binding energy, akin to typical M-M single-bond energies.

4 bate support, as expected from trends in M-O bond energies.

5 ble chemical bonds, but with much diminished bond energies.

6 ignificant factor in the interchain hydrogen bond energies.

7 he impact energy is far greater than typical bond energies.

8 ffects due to the differences in O-H and O-D bond energies.

9 nonical interactions have similar calculated bond energies.

10 ve decrease on the total interchain hydrogen bonding energy.

11 s larger than the sum of individual hydrogen-bonding energies.

12 the calculation of the Mo-alkane and Mo-THF bond energies (11 and 25 kcal/mol, respectively).

13 (111.9 kcal/mol) and a relatively strong pi-bond energy (63.5 kcal/mol) for cyclobutene.

14 Bond energies, acidities, and electron affinities are re

15 acellular distribution of terminal phosphate bond energy among the various nucleotides used in synthe

16 ween aromaticity, strain energy, and the S-S bond energies and is as aromatic as benzene.

17 the reactivity through a lowering of the C-H bond energy and reaction preorganization (through noncov

18 correlation between the increase in hydrogen-bond energy and the decrease in delta pKa, as expected f

19 Strong effects on hydrogen-bonding energies and frequency shifts of electron-withdr

20 ion, and is related to the metal to nanotube bonding energy and the amount of electronic density tran

21 ctronegativity, band width, orbital overlap, bond energy, and bond length are used to explain trends

22 ound among hydrogen exchange rates, hydrogen bonding energies, and amino acid solvent-accessible area

23 These hydrogen bond energies are calculated in Hartree-Fock (HF) and Mo

24 Relative Rh-C bond energies are calculated using previously establishe

25 The measured bond energies are compared to those previously studied f

26 d trimers, the excited-state Au-Au and Ag-Ag bond energies are predicted to be 104 and 112 kJ/mol, re

27 UDG and several approaches to quantify the H bond energy are discussed.

28 The chemical bonding energies are affected by modification of the fou

29 (1019 +/- 7) kJ mol(-1) and the CH(3)(+)-OO bond energy as (CH(3)(+) - O(2)) = (80 +/- 7) kJ mol(-1)

30 Moreover, we estimate that although bond energies between particles are about fifty times la

31 The calculated hydrogen bond energies between the protein and various ligands in

32 Natural bonding orbital (NBO) analysis and bond energy calculations indicated that 1 has a stronger

33 Chemical bond energies can then be understood in terms of stabili

34 to an inhibitor that lost all this hydrogen bond energy, consistent with the importance of the ionic

35 ) (C3H3+) it is also possible to extract the bond energy D(0)(o)(C3H3+-OO) of 19 kJ mol-1 (0.20 eV).

36 igations of the Potential Energy Surface and Bond Energy Decomposition Analyses provided results that

37 The bond energy decomposition analysis reveals that metal-ol

38 d to screen possible combinations of lateral bond energy (DeltaG(Lat)) and longitudinal bond energy (

39 l bond energy (DeltaG(Lat)) and longitudinal bond energy (DeltaG(Long)) plus the free energy of immob

40 DZ, are used to determine C-H...Cl- hydrogen bond energies for a series of XCH3 donor groups in which

41 It appears that commonly cited bond energies for cyclopropane, cyclobutane, and cyclohe

42 gO(100) adhesion energies and metal-MgO(100) bond energies for metals in 3D films.

43 By scaling the DFT calculated bond energies for the neutral molecules, the heats of fo

44 hane is 105 kcal mol(-1) compared to the C-H bond energy for methanol of 94.

45 arison purposes, the error in the calculated bond energy for N2 is 0.72 kcal/mol.

46 The H-bond energy for the imidazole complex with HF amounts to

47 The estimated internal H-bonding energies for a series of Z-maleate/R4N+ salts (R

48 The H-bonding energy (for three H-bonds) was estimated to be -

49 by ranking them with the standard CHARMM non-bonded energy function (without electrostatics) applied

50 of metal chalcogenide HER catalysis, the S-H bond energy has been proposed as the critical parameter.

51 and involves only a small part of the total bond energy holding the helical structure together.

52 contribution of subunit entropy when adding bond energies; if included, the mechanism is seen to be

53 ather surprisingly, the use of heterogeneous bond energies improves the nucleation kinetics and in fa

54 Even though the bond energies in 4-6 carbophene are weaker than those in

55 7.30 +/- 0.05 eV, the three successive Cr-CO bond energies in the BzCr(CO)3+ were found to alternate,

56 onization energy, the three successive Mn-CO bond energies in the CpMn(CO)(3)(+) were found to be alt

57 The corresponding bond energies in the ground state are 32 and 25 kJ/mol,

58 ative effects that cause individual hydrogen bond energies in the network to be nonadditive.

59 .04 +/- 0.05 eV, respectively, and the Bz-Cr bond energy in BzCr+ is 1.74 +/- 0.05 eV, a trend confir

60 The Au-O bond energy in peroxides is weaker than in oxides and hy

61 Conservation of the phosphate bond energy in the final selenophosphate product is indi

62 ITC measurements showed stronger bonding energies in the order Ag < Cu approximately Ni a

63 n that correlated well with the scissile C-H bond energy, indicating a homolytic hydrogen abstraction

64 ion of adenosine triphosphate (ATP) chemical-bond energy into work to drive large-scale conformationa

65 st, however, that the change in the bridging bond energy is small compared to the changes in energy t

66 This bond energy is the strongest tertiary C-H bond to be mea

67 Estimating the H-bonding energy is difficult because at a fundamental lev

68 ding energy is primarily due to the hydrogen bond energy loss at the 6-thiol.

69 mbly dynamics that estimates tubulin-tubulin bond energies, mechanical energy stored in the lattice d

70 secondary bonding interactions, sigma and pi-bond energies (multiply bonded compounds), and Lewis aci

71 l groups of the ribose moiety, with apparent bond energies of 12.8 to 15.8 kJ/mol.

72 rimentally revealed by comparing homodimer H-bond energies of aromatic heterocycles with analogs that

73 ociation energies and for the measurement of bond energies of noncovalent interactions such as dimer

74 and transition metal alkyl species, the M-C bond energies of the bridging alkyl species, and hence t

75 This leads to a net bond energy of 0.60 eV/water = 13.8 kcal/mol (the standa

76 -Pt(+)-CH(3) intermediate, with Xe reveals a bond energy of 1.77 +/- 0.08 eV (171 +/- 8 kJ/mol) relat

77 (CH3,ad), to be -53 kJ/mol and a Pt(111)-CH3 bond energy of 197 kJ/mol.

78 Using a scaled theoretical Cp-Mn(+) bond energy of 3.10 +/- 0.10 eV and the combined results

79 A CpMn(+)-Cp bond energy of 3.43 eV was obtained by combining this Cp

80 , showing DFT to routinely underestimate the bond energy of both adsorbed methanol and methoxy by 15-

81 might seem an impossible task since the C-H bond energy of methane is 105 kcal mol(-1) compared to t

82 The bond energy of molecular fragments to metal surfaces is

83 ature of the graphene sheet and the dangling-bond energy of the open edge, where growth occurs.

84 opeller-shaped isomers of (Bz x Py)(*+) with bonding energies of 31-38 kcal/mol, containing a C-N bon

85 (*+) heterodimer is bonded covalently with a bonding energy of >33 kcal/mol.

86 in atoms and (2) an increase in the hydrogen bonding energy of an imidazole group, ligated to one of

87 zation activity of TiC(001) by enhancing the bonding energy of thiophene and by helping in the dissoc

88 ese effects of cluster size and metal-oxygen bond energies on reactivity are ubiquitous in oxidation

89 uid water in our simulation exhibit hydrogen-bonding energy patterns similar to those in ice and reta

90 and explicit features of tubulin, we define bond energy relationships and explore the impact of thei

91 NN + omega)/n terms, when plotted versus the bond energy, separates nicely a wide variety of bonding

92 long-range and short-range backbone hydrogen-bonding energy terms of the Rosetta energy discriminate

93 o evaluate quantitatively the total hydrogen bond energy that each SO(3)(-) group is involved in with

94 From available data for the Mo--CO bond energy, these results allow the calculation of the

95 ataset of compounds allows the estimation of bond energies to determine the relative strengths of axi

96 70 pN force quantum, we estimate the single bond energy to be approximately 4-5 kJ/mol, in reasonabl

97 The through-bond energy transfer (TBET) system does not need spectra

98 By exploiting highly efficient through-bond energy transfer (TBET), these probes exhibit the hi

99 Two water-soluble "through-bond energy transfer cassettes" (TBET-cassettes) were pr

100 , where exciton diffusion and likely through-bond energy transfer led to highly bright and narrow-ban

101 provides a guide to the facility of through-bond energy transfer.

102 C[triple bond]CEt) predict that the M-alkyne bond energy varies in the order Ag < Cu < Au.

103 s of formation of Cp and Mn(+), the Cp-Mn(+) bond energy was determined to be 3.38 +/- 0.15 eV.

104 , and 1.03 eV, respectively, while the Cp-Mn bond energy was found to be 2.16 eV.

105 derived in this study, the successive Mn-CO bond energies were estimated to be 1.88, 1.10, and 1.03

106 roposal invokes a large increase in hydrogen bond energy when the pKa values of the donor and accepto

107 afting density, and with the ligand-receptor bond energy when the surfaces are in direct contact.

108 of Delta H(o)(acid)(HX) vs EA(X(*)) provide bond energies which correspond to BDE(HX) when EA(X(*))

109 s we report on polymerization energies, Be-H bond energies with respect to coordination details, hydr

110 By scaling theoretical calculated neutral bond energies with the experimental information derived

111 islands) are used to estimate metal-MgO(100) bond energies within a pairwise bond additivity model.

112 ity studies with substrates having known X-H bond energies (X = C, N, O).