330 papers found
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Cover Picture: Electronic Structure and Aromaticity of Graphene Nanoribbons (Chem. Eur. J. 20/2012)
Electronic Structure and Aromaticity of Graphene Nanoribbons
Preface
Reactivity of NCN-Chelated (NCN = C 6 H 3 -2,6-(CH 2 NMe 2 ) 2 ) Antimony(III) and Bismuth(III) Oxides toward Oxides of Arsenic
Can Aromatic π-Clouds Complex Divalent Germanium and Tin Compounds? A DFT Study
The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides
Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives
Trans effect: withdrawing electrons from the reactive region
Analytical evaluation of Fukui functions and real-space linear response function
Monomeric organoantimony(iii) sulphide and selenide with terminal Sb–E bond (E = S, Se). Synthesis, structure and theoretical consideration
On the origin of the steric effect
The WoodwardÀHoffmann Rules Reinterpreted by Conceptual Density Functional Theory
The linear response kernel of conceptual DFT as a measure of aromaticity
Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides
Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts
Tetrylenes Chelated by Hybrid Amido–Amino Ligand: Derivatives of 2-[( N , N -Dimethylamino)methyl]aniline
Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: A Combined Computational and Experimental Study
Theoretical Study on the Regioselectivity of the B 80 Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices
Conformational fluxionality in a palladium(II) complex of flexible click chelator 4-phenyl-1-(2-picolyl)-1,2,3-triazole: A dynamic NMR and DFT study
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