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The electric field created by a condensed-phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many differ...
Oxygen-poor vanadium oxide clusters, V2On+ (n=1, 2), V3On+ (n=1, 2, 3), and V4O3+, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geom...
The thermodynamic and elastic properties of magnesium silicate (MgSiO3) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the de...
In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations.Here, F...
The activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes were calculated using the density functional theory (DFT) and second-order Møller-Plesset (MP2...
The host-guest interaction in high-silica ferrierite (FER) with different structure-directing agents (SDA), pyridine and piperidine, was analyzed by solid-state 29Si NMR relaxation experiments and mol...
Reaction of the solvent-stabilized dioxo-molybdenum(VI) compound [MoO2Cl2(THF)2] with PPh3 yielded the oxomolybdenum(IV) species [MoOCl2(THF)2] (1) by the removal of one oxygen atom as PPh3O. The comp...
A substituted amide of pyrazine-2-carboxylic acid was prepared and the IR spectrum was recorded and analysed. The compound prepared was identified by NMR and mass spectra. The vibrational frequencies ...
A series of 9 new (E)-thiazachalcones (1-3), and their N-alkyl substituted derivatives (4-6), and stereoselective dimerization products (7-9) were synthesized, then tested for antimicrobial activity a...
The reactions of 4-benzoyl-5-phenyl-2,3-furandione (1a) and 4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2,3-furandione (1b) with acyl hydrazines (2) (namely hydrazides) are reported. From these reactions...
The N-alkyl derivatisation and photochemical dimerisation of 3 o-, m-, and p-nitro substituted 4-azachalcones (1-3) yielded 3 new o-, m-, and p-nitro substituted (E)-N-decyl-4-azachalconium bromides, ...
The microscopic interactions and dynamics probed by third-order Raman spectroscopy in an atomic liquid ~Xe! are explored within the Drude oscillator model, both numerically and analytically. Many-body...
The polarization dependence and temporal profile of the fifth-order Raman response function and corresponding correlation function in liquid Xe are studied both analytically and numerically. Based on ...

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