Definition of molecular structure: by choice or by appeal to observation?
about
Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.Electronic structure and gas-phase chemistry of protonated α- and β-quinonoid compounds: a mass spectrometry and computational study.Valence atom with bohmian quantum potential: the golden ratio approach.Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols.Conformational analysis, stereoelectronic interactions and NMR properties of 2-fluorobicyclo[2.2.1]heptan-7-ols.Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths.A new approach to the design of neutral 10-C-5 trigonal-bipyramidal carbon compounds: a "π-electron cap" effect.Gas-phase reactivity of 2-hydroxy-1,4-naphthoquinones: a computational and mass spectrometry study of lapachol congeners.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.Investigation of plausible mechanistic pathways in hydrogenation of η⁵-(C₅H₅)₂Ta(H)=CH₂: an analysis using DFT and AIM techniques.Theoretical Study on the Conformational Bioeffect of the Fluorination of Acetylcholine.X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions.Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.Structure, energy, vibrational spectrum, and Bader's analysis of π···H hydrogen bonds and H(-δ)···H(+δ) dihydrogen bonds.New Pd(II) hemichelates devoid of incipient bridging COPd interactions.Influences of the substituents on the M-M bonding in Cp4Al4 and Cp2M2X2 (M = B, Al, Ga; Cp = C5H5, X = halogen).Beyond the orthodox QTAIM: motivations, current status, prospects and challengesThe F⋯HO intramolecular hydrogen bond forming five-membered rings hardly appear in monocyclic organofluorine compoundsAn anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanesNatural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bondingNatural bond orbital analysis: A critical overview of relationships to alternative bonding perspectivesThe Nature of the [TTF].+⋅⋅⋅[TTF].+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room-Temperature Multicenter Long BondsThe crucial role of density functional nonlocality and on-axis CHNH rotation induced I formation in hybrid organic-inorganic CHNHPbI cubic perovskite
P2860
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P2860
Definition of molecular structure: by choice or by appeal to observation?
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh-hant
name
Definition of molecular structure: by choice or by appeal to observation?
@en
Definition of molecular structure: by choice or by appeal to observation?
@nl
type
label
Definition of molecular structure: by choice or by appeal to observation?
@en
Definition of molecular structure: by choice or by appeal to observation?
@nl
prefLabel
Definition of molecular structure: by choice or by appeal to observation?
@en
Definition of molecular structure: by choice or by appeal to observation?
@nl
P356
P1476
Definition of molecular structure: by choice or by appeal to observation?
@en
P2093
Richard F W Bader
P304
P356
10.1021/JP102748B
P407
P577
2010-07-01T00:00:00Z