We propose here a DFT-based diagnostic for static correlation %TAEX[TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies given density are. This %TAEcorr[TPSS] are two cost-effective priori estimates adequacy of importance correlation. contains nearly same information as earlier A diagnostic, but may be more intuitive to understand. Principal component variabl...

Plants and insects often use the same compounds for chemical communication, but not much is known about genetics of convergent evolution signals. The terpene ( E )-?-ocimene a common component floral scent also used by butterfly Heliconius melpomene as an anti-aphrodisiac pheromone. While biosynthesis terpenes has been described in plants microorganisms, few synthases (TPSs) have identified ins...

With the increasing requirements of railway sector for electrified railways and development society, traction power supply system needs to become more flexible, economic reliable. The traditional has many problems due its own topology, such as negative sequence current, load fluctuation, low utilization rate regenerative braking energy, inability use distributed generation along railway. In ord...

BACKGROUND Although the routine use of treatment plans and summaries (TPSs) has been recommended to improve the quality of cancer care, limited data exist about their impact on quality, including patient satisfaction and coordination of care. METHODS Patients received TPSs as part of the American Society of Clinical Oncology Breast Cancer Registry (BCR) pilot program of 20 community oncology ...

A challenging problem in sensor network research is location discovery. In this paper, we present TPSS, a time-based positioning scheme for sensor networks with short-range beacons1. By measuring Time Difference of Arrival (TDoA) of signals from those nearby beacons, nodes can use TPSS, according to the range differences, to effectively estimate their locations through trilateration. After a se...

With the large-scale construction of high-speed railway and wind farms, traction power supply system (TPSS) farms are connected through system. The three-phase unbalance grid voltage caused by TPSS will seriously affect traditional farms’ operation control. Considering to system's public point common coupling (PCC), farm's current control support strategy studied. Firstly, aiming suppress influ...

It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present work, the capability of the adiabatic nonempirical meta-generalized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) to describe atomic and molecular excitations is tested. The adiabati...

The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density functional on binding energies and excitation energies of titanium dioxide and water clusters, as well as reaction barrier heights. To make a comparison, a combinatio...

Terpenes are the largest group of natural products with important and diverse biological roles, while of tremendous economic value as fragrances, flavours and pharmaceutical agents. Class-I terpene synthases (TPSs), the dominant type of TPS enzymes, catalyze the conversion of prenyl diphosphates to often structurally diverse bioactive terpene hydrocarbons, and inorganic pyrophosphate (PPi). To ...