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Calculations of the Electric Fields in Liquid Solutions
Calculations Electric Fields Liquid Solutions
2016/5/25
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...
Photodissociation and Density Functional Calculations of Small VmOn+ Clusters
Mass spectrometry Mass-selection Photodissociation Vanadium oxide cluster
2012/4/5
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...
Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
Thermodynamic property Elastic property MgSiO3 perovskite
2012/4/5
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...
FEAST fundamental framework for electronic structure calculations
fundamental framework electronic structure calculations
2011/9/14
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...
A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
Para-substituted nitrosobenzenes C-N bond rotation polar substituent effect
2010/10/18
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...
Structural Analysis of High-Silica Ferrierite with Different Structure-Directing Agents by Solid-State NMR and Ab Initio Calculations
Structural Analysis High-Silica Ferrierite Structure-Directing Agents Solid-State NMR Calculations
2010/9/19
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...
Reactions of the solvent-stabilized compound [MoOCl2(THF)2] with aromatic nitrogen donor ligands: spectroscopic characterization and semiempirical AM1* calculations
Mo(VI) complexes oxo-imido complexes oxomolybdenum complexes oxygen atom
2010/4/8
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...
Spectroscopic studies and Hartree-Fock ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid - C16H18ClN3O
Amides of pyrazine carboxylic acid IR Hartree-Fock ab initio calculations, hyperpolaziability
2010/4/8
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 ...
Synthesis of methyl (E)-2',4''-thiazachalcones and their N-alkyl derivatives, photochemistry with theoretical calculations and antimicrobial activities
Thiazachalcones N-decyl-4-thiazaclaconium bromide photodimerization antimicrobial activity
2010/4/8
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...
A New Method for the Preparation of Pyridazine Systems: Experimental Data and Semiempirical PM3 Calculations
Hydrazide furandione pyridazine semiempirical PM3
2010/4/19
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...
Synthesis and Biological Activities of N-Alkyl Derivatives of o-, m-, and p-Nitro (E)-4-Azachalcones and Stereoselective Photochemistry in Solution, with Theoretical Calculations
Nitro-(E)-4-azachalcones nitro-(E)-N-decyl-4-azachalconium bromide photodimerisation antimicrobial and antioxidant activities
2010/4/19
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, ...
Calculations of nonlinear spectra of liquid Xe. I. Third-order Raman response
nonlinear spectra liquid Xe Third-order Raman response
2014/9/24
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...
Calculations of nonlinear spectra of liquid Xe. II. Fifth-order Raman response
nonlinear spectra liquid Xe Fifth-order Raman response
2014/9/24
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 ...