The accuracies of the excited-state dipole and quadrupole moments obtained by TD-DFT are assessed by considering 16 different exchange-correlation functionals and more than 30 medium and large molecules. Except for excited-state presenting a significant charge-transfer character, a relatively limited dependency on the nature of the functional is found. It also turns out that while DFT ground-st...

objectives: maintaining pulp vitality is a main goal in restorative dentistry. introduction of pulp capping agents paved the way to eliminate the shortcomings of these materials and obtain successful restorations. on the other hand, nanotechnology is an emerging field of science with increasing use in dental materials. this study sought to assess the effect of addition of nano-tio2, nano-sio2 a...

A subtractive implementation of the QM/QM hybrid method for the description of photochemical reactions occurring in molecular crystals is presented and tested by applying it in a simulation study of the ultrafast intramolecular excited-state proton transfer reaction in the crystal form of 7-(2-pyridyl)-indole, an organic compound featuring an intramolecular hydrogen bond within a six-membered r...

The dynamics of globular proteins can be described in terms of transitions between a folded native state and less-populated intermediates, or excited states, which can play critical roles in both protein folding and function. Excited states are by definition transient species, and therefore are difficult to characterize using current experimental techniques. Here, we report an atomistic model o...

This paper analyzes and evaluates various topologies of yokeless rotary-linear (RL) machine with permanent-magnet (PM) mover targeting for the achieving high dynamic performance. For conventional RL machines, single-stator topology features limited slot area armature winding excited both motions, coupled magnetic fields motions requires complex control strategy. In order to mitigate these issue...

The ground and first excited states of the hybrid charmonium c̄cg, with non-exotic quantum numbers J = 0, 1−− and 1 are investigated using quenched lattice QCD. They are completely ignored in the literature, only because their ground states are degenerate with ηc, J/ψ, and χc1, and are difficult to be distinguished from these conventional charmonium mesons in experiment. However, we observe stro...

Sentiment classification attempts to identify the sentiment polarity of a given text as either positive or negative. Much of the work has been focused on Sentiment classification using machine learning methods in last decades. Analyzing and predicting the polarity of the sentiment plays an important role in decision making. Related work about hybrid methods contributing to sentiment classificat...