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Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia
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Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach
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trans effect and trans influence: importance of metal mediated ligand-ligand repulsion
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- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
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Trans effect: withdrawing electrons from the reactive region
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Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
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Reactivity of activated versus nonactivated 2-(bromomethyl)aziridines with respect to sodium methoxide: a combined computational and experimental study
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- Conference Paper
- C3
- open access
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide
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- Journal Article
- A1
- open access
Alternative Kullback-Leibler information entropy for enantiomers
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Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride)
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- Conference Paper
- C3
- open access
Information theoretical study of the chirality of enantiomers
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- Conference Paper
- C3
- open access
Investigation of the chirality of enantiomers through information theory
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An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities
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General discussion
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Electrophilicity and nucleophilicity index for radicals
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Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals
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Study of molecular quantum similarity of enantiomers of amino acids
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Woodward-Hoffmann rules in density functional theory: Initial hardness response
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Molecular quantum similarity of enantiomers of amino acids : a case study
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Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes
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Molecular quantum similarity of enantiomers of amino acids
(2005) p.P88-P88 -
High-speed calculation of AIM charges through the electronegativity equalization method
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- Journal Article
- A1
- open access
Density functional theory as a tool for the structure determination of radiation-induced bioradicals
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Reactivity indices for radical reactions involving polyaromatics
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Similarity and chirality : quantum chemical study of dissimilarity of enantiomers
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Ab initio study of the binding of Trichostatin A (TSA) in the active site of Histone Deacetylase Like Protein (HDLP)
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Regio- and stereoisomeric composition of the product mixture in the Diels-Adler reaction of dicyclopentadiene with bicylcononadiene : a NMR and DFT quantum chemical investigation
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The electronegativity equalization method, II : applicability of different atomic charge schemes
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The electronegativity equalization method, I : parametrization and validation for atomic charge calculations
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An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies.
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Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory.
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Electron magnetic resonance study of stable radicals in irradiated D-fructose single crystals.
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Density functional calculations of hyperfine coupling constants in alanine-derived radicals.
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Tributyl- and triphenyltin benzoates, phenylacetates, and cinnamates as anion carriers: an electrochemical assessment coupled to structural NMR studies and AM1 calculations
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A density functional study of hyperfine coupling constants in steroid radicals.