Ruiz-Lo´pez, Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case, J. Comp. Chem. 21 (2000), pp. 572-581.Bernal-Uruchurtu, M. I.; Martins-Costa, M. T. C.; Millot, C.; Ruiz-Lo´pez, M. F. Improving description of ...
On the nature of hydrogen bonds: an overview on computational studies and a word about patterns. The nature of hydrogen bond interactions (HB) is still today the subject of many discussions. We present an overview of computational methods and parameter... Isabel,Rozas - 《Physical Chemistry Chem...
Modern valence-bond theory, in its spin-coupled (SC) form, is used to investigate the nature of the bonding in the tetramer of methyllithium. In keeping with previous studies, the system is found to be predominantly ionic, in the sense (CH3–)4(Li+)4, but it exhibits some delocalisatio...
Some of them display flexible conformations about single bonds, the other ones (e.g., unsaturated or aromatic) can take rigid structures. Most of biomolecules are polyfunctional systems containing various groups with heteroatoms such as N, O, S, P, and/or X (F, Cl, Br, or I) that can...
For this reason we ran simulations with the new PACSAB parametrization [10], which allowed a more realistic description of disordered proteins by including a more hydrophobic interaction between residues close in sequence, which favored the formation of local hydrogen bonds and 𝛼α-helix structure...
hole decreases in the order: I, Br, Cl, F inCF3-X. In CH3-I and C(CH3)nH3-n-I, compared to CF3-I,introduction of hydrogen atoms and their subsequentreplacements by methyl groups lead to the systematic de-crease in the σ-hole size and depth. The ETS-NOCV σ-holepicture is ...
aallows the stabilization by hydrogen bonds from two neighboring[translate] a会计职业道德 Accountant occupational ethics[translate] a全面地发展自己的个人素养和道德精神 Se développe pour posséder l'accomplissement individuel et l'esprit moral largement[translate] ...
Quantitative description of bond lengths alternation for caffeine effects of ionization, proton-transfer, and noncovalent interaction Effects of positive and negative ionization, deprotonation and protonation, cationization with the simplest metal cation (Li), and hydrogen-bond formation ... Ewa D. Raczy...
The energy of the three-body system in the transition state for hydrogen abstraction reactions can be obtained by the combination of three Morse curves. The calculated energies of activation are accurate to better than 1 kcal/mol for ΔH < ± 15 kcal/mol. Forty reactions of wide variety are...
Rutherford model, description of the structure of atoms proposed (1911) by the New Zealand-born physicist Ernest Rutherford. The model described the atom as a tiny, dense, positively charged core called a nucleus, around which the light, negative constit