A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power.
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The activation strain model and molecular orbital theoryThe activation strain model and molecular orbital theory: understanding and designing chemical reactions.Conformational and NMR study of some furan derivatives by DFT methods.The role of the ethynyl substituent on the π-π stacking affinity of benzene: a theoretical study.Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths.Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs.Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid.A new approach to the design of neutral 10-C-5 trigonal-bipyramidal carbon compounds: a "π-electron cap" effect.σ-Hole bond versus hydrogen bond: from tetravalent to pentavalent N, P, and as atoms.Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description.Forced bonding and QTAIM deficiencies: a case study of the nature of interactions in He@adamantane and the origin of the high metastability.Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction.The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.Influence of the protonation of pyridine nitrogen on pnicogen bonding: competition and cooperativity.Dynamic molecular graphs: "hopping" structures.Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3.Energetic analysis of conjugated hydrocarbons using the interacting quantum atoms method.A Study of π-π Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbon/Nucleobase Complexes.Electron Density Analysis of Hyperconjugation.Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.Modulating the strength of tetrel bonding through beryllium bonding.Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.Forces in molecules.The topology of the Ehrenfest force density revisited. A different perspective based on Slater-type orbitals.Structural and theoretical characterization of a new twisted 4'-substituted terpyridine compound: 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine.On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate.Structural, energetic, spectroscopic and QTAIM analyses of cation-π interactions involving mono- and bi-cyclic ring fused benzene systems.Structures, vibrational frequencies, topologies, and energies of hydrogen bonds in cysteine-formaldehyde complexesImproved General Understanding of the Hydrogen-Bonding Phenomena: A Reply
P2860
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P2860
A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
A model of the chemical bond m ...... and possess predictive power.
@en
A model of the chemical bond m ...... and possess predictive power.
@nl
type
label
A model of the chemical bond m ...... and possess predictive power.
@en
A model of the chemical bond m ...... and possess predictive power.
@nl
prefLabel
A model of the chemical bond m ...... and possess predictive power.
@en
A model of the chemical bond m ...... and possess predictive power.
@nl
P356
P1476
A model of the chemical bond m ...... and possess predictive power.
@en
P2093
F Matthias Bickelhaupt
P304
P356
10.1002/CHEM.200600057
P407
P577
2006-03-01T00:00:00Z