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1 onsible for converting photons into chemical bond energy.
2 ts to overcome the extraordinarily large N-N bond energy.
3 ple B-H bonds depends on the heterolytic B-X bond energy.
4 act with filled f-orbitals raising the sigma-bond energy.
5 to its consistent underestimation of the C-C bond energy.
6 posite of the usual oxidation state trend of bond energies.
7 nonical interactions have similar calculated bond energies.
8 to energies rivalling or exceeding molecular bond energies.
9 bate support, as expected from trends in M-O bond energies.
10 ignificant factor in the interchain hydrogen bond energies.
11 he impact energy is far greater than typical bond energies.
12 ffects due to the differences in O-H and O-D bond energies.
13 l binding energy, akin to typical M-M single-bond energies.
14 ble chemical bonds, but with much diminished bond energies.
15 ve decrease on the total interchain hydrogen bonding energy.
16 howing spontaneous polarization and chemical bonding energy.
17 s larger than the sum of individual hydrogen-bonding energies.
18  the calculation of the Mo-alkane and Mo-THF bond energies (11 and 25 kcal/mol, respectively).
19  (111.9 kcal/mol) and a relatively strong pi-bond energy (63.5 kcal/mol) for cyclobutene.
20                                              Bond energies, acidities, and electron affinities are re
21 acellular distribution of terminal phosphate bond energy among the various nucleotides used in synthe
22 ween aromaticity, strain energy, and the S-S bond energies and is as aromatic as benzene.
23 the reactivity through a lowering of the C-H bond energy and reaction preorganization (through noncov
24 correlation between the increase in hydrogen-bond energy and the decrease in delta pKa, as expected f
25                   Strong effects on hydrogen-bonding energies and frequency shifts of electron-withdr
26 ion, and is related to the metal to nanotube bonding energy and the amount of electronic density tran
27 ctronegativity, band width, orbital overlap, bond energy, and bond length are used to explain trends
28 ound among hydrogen exchange rates, hydrogen bonding energies, and amino acid solvent-accessible area
29                               These hydrogen bond energies are calculated in Hartree-Fock (HF) and Mo
30                                Relative Rh-C bond energies are calculated using previously establishe
31                                 The measured bond energies are compared to those previously studied f
32 d trimers, the excited-state Au-Au and Ag-Ag bond energies are predicted to be 104 and 112 kJ/mol, re
33                          Finally, calculated bond energies are presented, and the influence of the st
34                    In this paper, select pai-bond energies are provided and general methods for their
35 UDG and several approaches to quantify the H bond energy are discussed.
36 ction, benchmark measurements of the halogen bond energy are scarce.
37                                 The chemical bonding energies are affected by modification of the fou
38  (1019 +/- 7) kJ mol(-1) and the CH(3)(+)-OO bond energy as (CH(3)(+) - O(2)) = (80 +/- 7) kJ mol(-1)
39 n of the glutamate adduct would increase the bond energy at the N atom, thus likely explaining the ob
40          Moreover, we estimate that although bond energies between particles are about fifty times la
41                      The calculated hydrogen bond energies between the protein and various ligands in
42                As a result, since the higher bond energy between N-C compared to B-C, it was shown th
43       Analysis of these data by Marcus-Cohen bond-energy-bond-order theory yields an accurate value f
44   Natural bonding orbital (NBO) analysis and bond energy calculations indicated that 1 has a stronger
45                                     Chemical bond energies can then be understood in terms of stabili
46  to an inhibitor that lost all this hydrogen bond energy, consistent with the importance of the ionic
47 ) (C3H3+) it is also possible to extract the bond energy D(0)(o)(C3H3+-OO) of 19 kJ mol-1 (0.20 eV).
48 igations of the Potential Energy Surface and Bond Energy Decomposition Analyses provided results that
49                                          The bond energy decomposition analysis reveals that metal-ol
50 d to screen possible combinations of lateral bond energy (DeltaG(Lat)) and longitudinal bond energy (
51 l bond energy (DeltaG(Lat)) and longitudinal bond energy (DeltaG(Long)) plus the free energy of immob
52 rprisingly found that OmpW backbone hydrogen bond energies do not vary over a wide range of water con
53 y, cation protonation enthalpy, and hydrogen bonding energy [ EH,normtotal ]) were assessed as descri
54                                          pai-Bond energies for a series of C=O containing compounds i
55 DZ, are used to determine C-H...Cl- hydrogen bond energies for a series of XCH3 donor groups in which
56               It appears that commonly cited bond energies for cyclopropane, cyclobutane, and cyclohe
57 gO(100) adhesion energies and metal-MgO(100) bond energies for metals in 3D films.
58                By scaling the DFT calculated bond energies for the neutral molecules, the heats of fo
59 hane is 105 kcal mol(-1) compared to the C-H bond energy for methanol of 94.
60 arison purposes, the error in the calculated bond energy for N2 is 0.72 kcal/mol.
61                                        The H-bond energy for the imidazole complex with HF amounts to
62                     The estimated internal H-bonding energies for a series of Z-maleate/R4N+ salts (R
63                                        The H-bonding energy (for three H-bonds) was estimated to be -
64 ar ions, as well as the deconvolution of the bond energy from the experimentally measured energy-reso
65 by ranking them with the standard CHARMM non-bonded energy function (without electrostatics) applied
66 of metal chalcogenide HER catalysis, the S-H bond energy has been proposed as the critical parameter.
67 etermine the otherwise inaccessible hydrogen bonding energy (HBE) of the cyclic water dimer, which co
68  and involves only a small part of the total bond energy holding the helical structure together.
69  contribution of subunit entropy when adding bond energies; if included, the mechanism is seen to be
70 ather surprisingly, the use of heterogeneous bond energies improves the nucleation kinetics and in fa
71                              Even though the bond energies in 4-6 carbophene are weaker than those in
72 7.30 +/- 0.05 eV, the three successive Cr-CO bond energies in the BzCr(CO)3+ were found to alternate,
73 onization energy, the three successive Mn-CO bond energies in the CpMn(CO)(3)(+) were found to be alt
74                            The corresponding bond energies in the ground state are 32 and 25 kJ/mol,
75 ative effects that cause individual hydrogen bond energies in the network to be nonadditive.
76 .04 +/- 0.05 eV, respectively, and the Bz-Cr bond energy in BzCr+ is 1.74 +/- 0.05 eV, a trend confir
77                                     The Au-O bond energy in peroxides is weaker than in oxides and hy
78                Conservation of the phosphate bond energy in the final selenophosphate product is indi
79             ITC measurements showed stronger bonding energies in the order Ag < Cu approximately Ni a
80 The tabulated experimentally and theoretical bond energies indicate that PHC with similar ligands hav
81 n that correlated well with the scissile C-H bond energy, indicating a homolytic hydrogen abstraction
82 ion of adenosine triphosphate (ATP) chemical-bond energy into work to drive large-scale conformationa
83 d, and the influence of the structure on the bond energies is discussed.
84 st, however, that the change in the bridging bond energy is small compared to the changes in energy t
85                                         This bond energy is the strongest tertiary C-H bond to be mea
86                             Estimating the H-bonding energy is difficult because at a fundamental lev
87 ding energy is primarily due to the hydrogen bond energy loss at the 6-thiol.
88                                          The bonding energy lowering in each of these bonds is almost
89 om the free atoms to the quasi-atoms and the bonding energy lowering through electron-sharing between
90 mbly dynamics that estimates tubulin-tubulin bond energies, mechanical energy stored in the lattice d
91 secondary bonding interactions, sigma and pi-bond energies (multiply bonded compounds), and Lewis aci
92 l groups of the ribose moiety, with apparent bond energies of 12.8 to 15.8 kJ/mol.
93               In contrast, carbon-carbon pai-bond energies of a related series of compounds are found
94 rimentally revealed by comparing homodimer H-bond energies of aromatic heterocycles with analogs that
95 ociation energies and for the measurement of bond energies of noncovalent interactions such as dimer
96  and transition metal alkyl species, the M-C bond energies of the bridging alkyl species, and hence t
97                          This leads to a net bond energy of 0.60 eV/water = 13.8 kcal/mol (the standa
98 -Pt(+)-CH(3) intermediate, with Xe reveals a bond energy of 1.77 +/- 0.08 eV (171 +/- 8 kJ/mol) relat
99 (CH3,ad), to be -53 kJ/mol and a Pt(111)-CH3 bond energy of 197 kJ/mol.
100          Using a scaled theoretical Cp-Mn(+) bond energy of 3.10 +/- 0.10 eV and the combined results
101                                 A CpMn(+)-Cp bond energy of 3.43 eV was obtained by combining this Cp
102 , showing DFT to routinely underestimate the bond energy of both adsorbed methanol and methoxy by 15-
103 substrates is rare due to the extremely high bond energy of C-Cl bond (327 kJ mol(-1) ).
104 uppressed energy loss due to the decrease in bond energy of lead iodine in ionic perovskites as the b
105  might seem an impossible task since the C-H bond energy of methane is 105 kcal mol(-1) compared to t
106                                          The bond energy of molecular fragments to metal surfaces is
107 ature of the graphene sheet and the dangling-bond energy of the open edge, where growth occurs.
108 opeller-shaped isomers of (Bz x Py)(*+) with bonding energies of 31-38 kcal/mol, containing a C-N bon
109 (*+) heterodimer is bonded covalently with a bonding energy of >33 kcal/mol.
110 in atoms and (2) an increase in the hydrogen bonding energy of an imidazole group, ligated to one of
111 zation activity of TiC(001) by enhancing the bonding energy of thiophene and by helping in the dissoc
112 ese effects of cluster size and metal-oxygen bond energies on reactivity are ubiquitous in oxidation
113 ious parameters involved, typically hydrogen bond energy or length/angle and backbone /w angles.
114 ious parameters involved, typically hydrogen bond energy or length/angle and backbone phi/psi angles.
115                         This singular set of bond energy parameters allows nanocrystal nucleation and
116 uid water in our simulation exhibit hydrogen-bonding energy patterns similar to those in ice and reta
117  and explicit features of tubulin, we define bond energy relationships and explore the impact of thei
118 NN + omega)/n terms, when plotted versus the bond energy, separates nicely a wide variety of bonding
119 long-range and short-range backbone hydrogen-bonding energy terms of the Rosetta energy discriminate
120 o evaluate quantitatively the total hydrogen bond energy that each SO(3)(-) group is involved in with
121           From available data for the Mo--CO bond energy, these results allow the calculation of the
122 ataset of compounds allows the estimation of bond energies to determine the relative strengths of axi
123  70 pN force quantum, we estimate the single bond energy to be approximately 4-5 kJ/mol, in reasonabl
124                                  The through-bond energy transfer (TBET) system does not need spectra
125       By exploiting highly efficient through-bond energy transfer (TBET), these probes exhibit the hi
126                   Two water-soluble "through-bond energy transfer cassettes" (TBET-cassettes) were pr
127  large pseudo-Stokes shifts and high through-bond energy transfer efficiencies upon excitation with u
128 , where exciton diffusion and likely through-bond energy transfer led to highly bright and narrow-ban
129  provides a guide to the facility of through-bond energy transfer.
130 c process from the perspective of the single-bond energy using high-resolution scanning tunneling mic
131 C[triple bond]CEt) predict that the M-alkyne bond energy varies in the order Ag < Cu < Au.
132 s of formation of Cp and Mn(+), the Cp-Mn(+) bond energy was determined to be 3.38 +/- 0.15 eV.
133 , and 1.03 eV, respectively, while the Cp-Mn bond energy was found to be 2.16 eV.
134 pled-cluster method is used to determine the bond energy, we show that it is possible to derive react
135  derived in this study, the successive Mn-CO bond energies were estimated to be 1.88, 1.10, and 1.03
136 roposal invokes a large increase in hydrogen bond energy when the pKa values of the donor and accepto
137 afting density, and with the ligand-receptor bond energy when the surfaces are in direct contact.
138  of Delta H(o)(acid)(HX) vs EA(X(*)) provide bond energies which correspond to BDE(HX) when EA(X(*))
139 s we report on polymerization energies, Be-H bond energies with respect to coordination details, hydr
140    By scaling theoretical calculated neutral bond energies with the experimental information derived
141 designed on a Li-metal surface to reduce its bonding energy with Li metal by dissolving 4m concentrat
142 islands) are used to estimate metal-MgO(100) bond energies within a pairwise bond additivity model.
143 ity studies with substrates having known X-H bond energies (X = C, N, O).

 
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