Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm.
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Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives.Fluorinated antimony(v) derivatives: strong Lewis acidic properties and application to the complexation of formaldehyde in aqueous solutions.Application-oriented computational studies on a series of D-π-A structured porphyrin sensitizers with different electron-donor groups.Is Aerogen-π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT.Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.Towards understanding the decomposition/isomerism channels of stratospheric bromine species: ab initio and quantum topology studyA theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F⁻ interactions and electrostatic potential upon 1:2 (F⁻:N-(Hydroxymethyl)acetamide) ternary-system formation.Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole.Multiple Cycloaddition Reactions of Ketones with a β-Diketiminate Al Compound.Mechanism and Origins of Ligand-Controlled Stereoselectivity of Ni-Catalyzed Suzuki-Miyaura Coupling with Benzylic Esters: A Computational Study.Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures.Van Der Waals heterogeneous layer-layer carbon nanostructures involving π···H-C-C-H···π···H-C-C-H stacking based on graphene and graphane sheets.Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B⋯A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds.Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex.Unravelling hydrogen bonding interactions of tryptamine-water dimer from neutral to cation.Reactivity of electrophilic chlorine atoms due to σ-holes: a mechanistic assessment of the chemical reduction of a trichloromethyl group by sulfur nucleophiles.Facile activation of alkynes with a boraguanidinato-stabilized germylene: a combined experimental and theoretical study.A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds.Substructure-activity relationship studies on antibody recognition for phenylurea compounds using competitive immunoassay and computational chemistry.The role of the σ-holes in stability of non-bonded chalcogenidebenzene interactions: the ground and excited states.Interactions of Biodegradable Ionic Liquids with a Model Naphthenic Acid.Significant evidence of C···O and C···C long-range contacts in several heterodimeric complexes of CO with CH3-X, should one refer to them as carbon and dicarbon bonds!Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids.Theoretical prediction of the host-guest interactions between novel photoresponsive nanorings and C60: a strategy for facile encapsulation and release of fullerene.A novel photo-responsive azobenzene-containing nanoring host for fullerene-guest facile encapsulation and release.Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface.Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide.Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes.Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine.Theoretical exploration of the nanoscale host-guest interactions between [n]cycloparaphenylenes (n = 10, 8 and 9) and fullerene C₆₀: from single- to three-potential well.Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H₂)₂, (N₂)₂, and (H₂)(N₂).Germylenes and stannylenes stabilized within N2PE rings (E = Ge or Sn): combined experimental and theoretical study.Adsorption, Thermodynamic and Quantum Chemical Studies of 1-hexyl-3-methylimidazolium Based Ionic Liquids as Corrosion Inhibitors for Mild Steel in HCl.Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.2,4-Diamino-5-(phenylthio)-5H-chromeno [2,3-b] pyridine-3-carbonitriles as green and effective corrosion inhibitors: gravimetric, electrochemical, surface morphology and theoretical studies5-Arylpyrimido-[4,5-b]quinoline-diones as new and sustainable corrosion inhibitors for mild steel in 1 M HCl: a combined experimental and theoretical approach
P2860
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P2860
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm.
description
2012 nî lūn-bûn
@nan
2012 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@ast
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@en
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@nl
type
label
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@ast
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@en
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@nl
prefLabel
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@ast
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@en
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@nl
P1476
Quantitative analysis of molec ...... Marching Tetrahedra algorithm.
@en
P2093
P304
P356
10.1016/J.JMGM.2012.07.004
P577
2012-07-27T00:00:00Z