Prompted by the stability of some lithium decorated star-like clusters and super-alkali systems, their hydrogen trapping potential is assessed at the M06/6-311+G(d,p) and the M052X/6-311+G(d) levels, respectively. The effect of an applied electric field is also analyzed. Most of these systems are found to have the potential to become effective hydrogen storage materials with high gravimetric we...

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

Using a set of oscillator strengths and excited-state dipole moments near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances several single-reference wave function methods (CC2, CCSD, CC3, CCSDT, ADC(2), ADC(3/2)) time-dependent density-functional theory (TD-DFT) with various functionals (B3LYP, PBE0, M06-2X, CAM-B3LYP, $\omega$B97X-D). We...

In this work, we present a study on series of recently synthesized indole derived compounds that were previously suggested by experimental tests as having herbicidal action. Density functional theory (DFT) and its time-dependent formalism (TD-DFT) used for investigating ground excited state properties, respectively. The M06-2X CAM-B3LYP exchange-correlation with the aug-cc-pVTZ basis set. Compu...

Молекулу N,N-дифенилциклогекса-2,5-диен-1,4-диимина можно рассматривать как структурный фрагмент макромолекулы полианилина в окисленном состоянии. Сравнительный расчѐт структуры этой молекулы проведѐн методами молекулярной механики, полуэмпирической квантовой механики и ab initio (HF DFT). При расчѐте методом DFT использованы функционалы ωB97X-D3, ωB97M-V, ωPBE-D3, M11, M06HF-D3, BLYP-D3, M05-2...

Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers Eu@C 88 are computed using the Gibbs energy based on characteristics from density functional theory and MP2 calculations (M06-2X/3-21G∼SDD entropy term, MP2=FU/6-31G*∼SDD or B2PLYPD=FU/6-31 + G*∼SDD energetics). The predict coexistence isomers, in agreement with extraction a polar solvent, offer possible explanatio...

Alkaline hydrolysis of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), as one of the most promising methods for nitrocompound remediation, was investigated computationally at the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory. Computational simulation shows that RDX hydrolysis is a highly exothermic multistep process involving initial deprotonation and nitrite elimination, cycle cleavage, fur...

The shock tube technique was used to study the high temperature thermal decomposition of dimethyl carbonate, CH3OC(O)OCH3 (DMC). The formation of H-atoms was measured behind reflected shock waves by using atomic resonance absorption spectrometry (ARAS) over a temperature range of 1053–1157 K at pressures ~ 0.5 bar. The measured formation of H-atoms is sensitive to the rate constants for the ene...