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In Situ Synthesis of Metal Nanoparticles and Selective Naked-Eye Detection of Lead Ions from Aqueous Media
A novel one step synthesis of water soluble Au and Ag nanoparticles has been reported at room temperature using a naturally occurring bifunctional molecule, namely, gallic acid. The mechanisticExpand
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Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods
TLDR
A comparison of the performance of various density functional methods including long‐range corrected and dispersion corrected methods [MPW1PW91, B3LYP, B1B95, MPWB1K, M06‐2X, SVWN5, ωB97XD, long-range correction (LC)‐ωPBE, and CAM‐B3LYPs using 6‐31+G(d,p) basis set]. Expand
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DPPH radical scavenging activity of tricin and its conjugates isolated from "Njavara" rice bran: a density functional theory study.
Structural, electronic, and energetic characteristics of tricin, tricin-4'-O-(erythro-β-guaiacylglyceryl)ether (TEGE), and tricin-4'-O-(threo-β-guaiacylglyceryl)ether (TTGE), isolated from "Njavara"Expand
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Quantifying the electronic effect of substituted phosphine ligands via molecular electrostatic potential.
Values of the molecular electrostatic potential minimum (V(min)) corresponding to the lone pair region of several substituted phosphine ligands (PR(3)) have been determined at the DFT level. TheExpand
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Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09
TLDR
A benchmark study on all possible density functional theory (DFT) methods in Gaussian09 is done to locate functionals that agree well with CCSD/aug‐cc‐pVTZ geometry and Ave‐CCSD(T)/(Q‐T) interaction energy for small non‐covalently interacting molecular dimers. Expand
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A Novel Electrostatic Approach to Substituent Constants: Doubly Substituted Benzenes
The most negative-valued molecular electrostatic potential (MESP) minimum (Vmin) observed over the benzene ring is proposed as a sensitive quantity for the analysis of the electronic perturbationsExpand
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Use of molecular electrostatic potential for quantitative assessment of inductive effect.
Density functional theory computations at the B3LYP/6-31G(d,p) level have been carried out for three types of model compounds, viz. (i) 4-substituted bicyclo[2.2.2]octane carboxylic acids, (ii)Expand
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Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography.
Through-bond (TB) and through-space (TS) substituent effects in substituted alkyl, alkenyl, and alkynyl arenes are quantified separately using molecular electrostatic potential (MESP) topographicalExpand
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Intramolecular hydrogen bond energy in polyhydroxy systems: a critical comparison of molecular tailoring and isodesmic approaches.
The intramolecular hydrogen bond (H-bond) energies in several polyhydroxy systems are estimated using an isodesmic/homodesmic reaction approach as well as a molecular tailoring approach (MTA)Expand
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Oxidation reactions of 2-thiouracil: a theoretical and pulse radiolysis study.
The reaction of hydroxyl radical ((•)OH) with the nucleic acid base analogue 2-thiouracil (1) has been studied by pulse radiolysis experiments and DFT. The generic intermediate radicals feasible forExpand
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