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Vibrational frequency prediction using density functional theory
A comparison of several density functional methods for calculating vibrational frequencies is reported. Methods examined include the local S-VWN (LSDA) functional, the non-local B-LYP and B-VWNExpand
Diallyl Trisulfide Is a Fast H2S Donor, but Diallyl Disulfide Is a Slow One: The Reaction Pathways and Intermediates of Glutathione with Polysulfides.
Diallyl trisulfide (DATS) reacts rapidly with glutathione (GSH) to release H2S through thiol-disulfide exchange followed by allyl perthiol reduction by GSH. Yet diallyl disulfide (DADS) only releasesExpand
Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application
A compact formalism for the second and third derivatives of the Hartree–Fock energy in the presence of an Onsager solvent reaction field is presented. All three standard algorithms (MO, AO, andExpand
Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models
TLDR
A simple and efficient procedure of calculating molecular volume (VM) based on the Monte Carlo method is presented. Expand
Saturated hydrocarbon-benzene complexes: theoretical study of cooperative CH/pi interactions.
High-level ab initio calculations at the CCSD(T)/aug-cc-pVTZ//MP2/aug(d,p)-6-311G(d,p) level were employed to investigate the cooperative CH/pi effects between the pi face of benzene and severalExpand
Column Characterization and Selection Systems in Reversed-Phase High-Performance Liquid Chromatography.
Reversed-phase high-performance liquid chromatography (RP-HPLC) is the most popular chromatographic mode, accounting for more than 90% of all separations. HPLC itself owes its immense popularity toExpand
The prediction of vibrational frequencies of inorganic molecules using density functional theory
Abstract Vibrational frequencies for 50 inorganic molecules (511 frequencies) have been calculated using the S-VWN (LSDA), B-LYP and B3-LYP functionals in conjunction with either the 6-311G * basisExpand
(Cyanovinyl)ketenes from azafulvenones. An apparent retro-Wolff rearrangement
Flash vacuum pyrolyses or pulsed pyrolysis of azole esters 1b and 20 and their carboxylic acids 1a and 19 or acid chloride 1c give five-membered ring ketenes (azafulvenones) 2 and 24 which dimerizeExpand
Atomic properties of N(2)O(4) based on its experimental charge density.
Nitrogen dioxide, being known to exist as a dimer N2O4 in the crystal with a very long N-N bond length of 1.76 A, was crystallized at low-temperature conditions on a diffractometer. High-resolutionExpand
Interpretation of ANN‐based QSAR models for prediction of antioxidant activity of flavonoids
TLDR
Quantitative structure–activity relationships (QSARs) built using machine learning methods, such as artificial neural networks, are powerful in prediction of (antioxidant) activity from quantum mechanical (QM) parameters describing the molecular structure, but are usually not interpretable. Expand
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