We present an electricity demand forecasting algorithm based on Gaussian processes. By introducing a taskspecific, custom covariance function kpower , which incorporates all available seasonal information as well as weather data, we are able to make accurate predictions of power consumption and renewable energy production. The hyper-parameters of the Gaussian process are optimized automatically...

An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential (ESP) calculated at the B3LYP/6-31G* and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer ene...

The SVWN, BVWN, BP86, BLYP, BPW91, B3P86, B3LYP, B3PW91, B1LYP, mPW1PW, and PBE1PBE density functionals, as implemented in Gaussian 98 and Gaussian 03, were used to calculate G and H values for 17 deprotonation reactions where the experimental values are accurately known. The PBE1PBE and B3P86 functionals are shown to compute results with accuracy comparable to more computationally intensive co...

The monitoring and regulation of one's own physiological reactions and cardioregulatory abnormalities are central to the aetiology and maintenance of social anxiety disorder (SAD). We therefore explored the neural correspondences of these heart rate alterations. 21 patients with SAD and 21 matched healthy controls (HCs) underwent 3T-fMRI scanning. Simultaneously, high-frequency heart rate varia...

Enaminones are chemical compounds consisting of an amino group (−N=) linked through a C=C to a C=O group. In this research, four various enaminone structures were theoretically optimized. These enaminone structures have been studied for substituent effect on hydrogen bond, method and basic set effects on the geometrical parameters, vibrational frequencies and etc. Drawing molecular structures a...

According to the Bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. A thermodynamical cycle is proposed to calculate absolute pKa values forBronsted acids in aqueous solution. The equilibrium of dissociation of a Bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. There fore the pKa valuedepends...

As drug delivery systems Nanoparticulan widely investigated because of many advantages such as smaller size,controlled drug release potentiaL targeting ability, enhancement of therapeutic efficacy and reduction oftoxicity. So, carbon nanotubes have recently received considerable attention as alternative drug delivery carrierIn this study we investigate interaction of tamoxifen with open-end of ...

in this paper, we aresupposed to introduce the definitions of n-fold commutative, andimplicative hyper k-ideals. these definitions are thegeneralizations of the definitions of commutative, andimplicative hyper k-ideals, respectively, which have been definedin [12]. then we obtain some related results. in particular wedetermine the relationships between n-fold implicative hyperk-ideal and n-fold...

We describe a method for searching the optimal hyper-parameters in reservoir computing, which consists of a Gaussian process with Bayesian optimization. It provides an alternative to other frequently used optimization methods such as grid, random, or manual search. In addition to a set of optimal hyper-parameters, the method also provides a probability distribution of the cost function as a fun...

In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks a...