Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States

The semiempirical orthogonalization-corrected OMx methods have recently been shown to perform well in extensive ground-state benchmarks. They can also be applied to the computation of electronically excited states when combined with a suitable multireference configuration interaction (MRCI) treatment. We report on a comprehensive evaluation of the performance of the OMx/MRCI methods for electronically excited states. The present benchmarks cover vertical excitation energies, excited-state equilibrium geometries (including an analysis of significant changes between ground- and excited-state geometries), minimum-energy conical intersections, ground- and excited-state zero-point vibrational energies, and 0–0 transition energies for a total of 520 molecular structures and 412 excited states. For comparison, we evaluate the TDDFT/B3LYP method for all benchmark sets, and the CC2, MRCISD, and CASPT2 methods for some of them. We find that the current OMx/MRCI methods perform reasonably well for many of the excited-state properties. However, in comparison to the first-principles methods, there are also a number of shortcomings that should be addressed in future developments

Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile

The photoinduced nonadiabatic decay dynamics of 2-[4-(dimethylamino)­benzylidene]­malononitrile (DMN) in the gas phase is investigated at the semiempirical OM2/MRCI level using surface hopping simulations. A lifetime of 1.2 ps is predicted for the S₁ state, in accordance with experimental observation. The dominant reaction coordinate is found to be the twisting around the C7C8 double bond accompanied by pronounced pyramidalization at the C8 atom. Motion along this coordinate leads to the lowest-energy conical intersection (CI_01α). Several other S₀/S₁ conical intersections have also been located by full optimization but play no role in the dynamics. The time-resolved fluorescence spectrum of DMN is simulated by computing emission energies and oscillator strengths along the trajectories. It compares well with the experimental spectrum. The use of different active spaces in the OM2/MRCI calculations yields similar results and thus demonstrates their internal consistency

The Association between TGF-β1 Polymorphisms and Radiation Pneumonia in Lung Cancer Patients Treated with Definitive Radiotherapy: A Meta-Analysis

<div><p>Background</p><p>Previous studies investigating the association between TGF-β1 polymorphisms and Radiation Pneumonia (RP) risk have provided inconsistent results. The aim of our study was to assess the association between the TGF-β1 genes C509T, G915C and T869C polymorphisms and risk of RP in lung cancer patients treated with definitive radiotherapy.</p><p>Methods</p><p>Two investigators independently searched the Medline, Embase, CNKI, and Chinese Biomedicine Databases for studies published before September 2013. Summary odds ratios (ORs) and 95% confidence intervals (CIs) for TGF-β1 polymorphisms and RP were calculated in a fixed-effects model or a random-effects model when appropriate.</p><p>Results</p><p>Ultimately, each 7 studies were found to be eligible for meta-analyses of C509T, G915C and T869C, respectively. Our analysis suggested that the variant genotypes of T869C were associated with a significantly increased RP risk in dominant model (OR = 0.59, 95% CI = 0.45–0.79) and CT vs. TT model (OR = 0.47, 95% CI = 0.32–0.69). In the subgroup analyses by ethnicity/country, a significantly increased risk was observed among Caucasians. For C509T and G915C polymorphism, no obvious associations were found for all genetic models.</p><p>Conclusion</p><p>This meta-analysis suggests that T869C polymorphism of TGF-β1 may be associated with RP risk only in Caucasians, and there may be no association between C509T and G915C polymorphism and RP risk.</p></div

Pooled Analysis on Association between the C509T polymorphism and the RP risk.

<p>Dominant model: CT+TT vs. CC; Recessive model: TT vs. CC+CT; Additive model: T vs. C; R, Random-effects model; F, fixed-effects model;</p

Pooled Analysis on Association between the G915C polymorphism and the RP risk.

<p>Dominant model: GC+CC vs. GG; Recessive model: CC vs. GG+GC; Additive model: C vs. G; R, Random-effects model; F, fixed-effects model;</p

Growth performance, feed utilization and morphologic index of large yellow croaker fed diets containing different lipid sources.

<p>Growth performance, feed utilization and morphologic index of large yellow croaker fed diets containing different lipid sources.</p

The literature search and study selection procedures.

<p>The literature search and study selection procedures.</p

Effect of dietary lipid sources on relative expression of hepatic fatty acid oxidation-related genes in large yellow croaker.

<p>Values are means, bars bearing the same letters are not significantly different among treatments by Tukey’s test (<i>P</i>>0.05). <i>lpl</i>: lipoprotein lipase; <i>atgl</i>: adipose triglyceride lipase; <i>cpt-1</i>:carnitine palmitoyltransferase-1 FO: fish oil; SO: soybean oil; LO: linseed oil; RO: rapeseed oil; PO: peanut oil</p

Fatty acid composition of the experimental diets (% total fatty acid).

<p>Fatty acid composition of the experimental diets (% total fatty acid).</p

Characteristics of the included case-control studies on the TGF-β1 polymorphisms and Radiation Pneumonia (RP) risk.

<p>Characteristics of the included case-control studies on the TGF-β1 polymorphisms and Radiation Pneumonia (RP) risk.</p