330 papers found
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Improper Hydrogen Bonded Cyclohexane C–H ax ···Y ax Contacts: Theoretical Predictions and Experimental Evidence from 1 H NMR Spectroscopy of Suitable Axial Cyclohexane Models
Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials
OCO and NCO chelated derivatives of heavier group 15 elements. Study on possibility of cyclization reaction via intramolecular ether bond cleavage
Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics
Bonding in negative ions: The role of d orbitals in the heavy analogues of pyridine and furan radical anions
Reactivity of three-membered heterocyclic rings with respect to sodium methoxide
Should negative electron affinities be used for evaluating the chemical hardness?
Mechanistic approach of the difference in hydrolysis rate between the 2- and 4-isomers of no-carrier-added [18F]fluoromethyl-L-phenylalanine
Intramolecularly Coordinated Tin(II) Selenide and Triseleneoxostannonic Acid Anhydride
Computing Second-Order Functional Derivatives with Respect to the External Potential
Density Functional Steric Analysis of Linear and Branched Alkanes
[2 + 2] Cycloaddition of Carbon Disulfide to NCN-Chelated † Organoantimony(III) and Organobismuth(III) Sulfides: Evidence for Terminal Sb−S and Bi−S Bonds in Solution ‡
Negative Electron Affinities from DFT: Fluorination of Ethylene
The linear response kernel of conceptual DFT as a measure of electron delocalisation
Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory
Mechanistic approach of the difference in non-enzymatic hydrolysis rate between the L and D enantiomers of no-carrier added 2-[18F]fluoromethyl-phenylalanine
Regaining the Woodward– –Hoffmann rules for chelotropic reactions via conceptual DFT
Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures
ChemInform Abstract: 1,3-Dipolar Cycloadditions of Thionitroso Compounds (R-N=S): A Density Functional Theory Study.
Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin
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