Gaussian-3 total energies has been approximated using single-point Hartree-Fock-self-consistent field (HFSCF) total energies plus the correlation energy corrections calculated from the HF-SCF partial atomic charges according to the rapid estimation of correlation energy from partial charges (RECEP) method (Chem. Phys. Lett. 1999, 307, 469). Sixty-five closed-shell neutral molecules (composed of...

Bayesian optimisation has gained great popularity as a tool for optimising the pa-rameters of machine learning algorithms and models. Somewhat ironically, settingup the hyper-parameters of Bayesian optimisation methods is notoriously hard.While reasonable practical solutions have been advanced, they can often fail tofind the best optima. Surprisingly, there is little theoretical...

The quantum mechanical approach to vector correlation of angular momentum orientation and alignment in chemical reactions [G. Balint-Kurti and O. S. Vasyutinskii, J. Phys. Chem. A 113, 14281 (2009)] is applied to the molecular reagents and products of the Li + HF [L. Gonzalez-Sanchez, O. S. Vasyutinskii, A. Zanchet, C. Sanz-Sanz, and O. Roncero, Phys. Chem. Chem. Phys. 13, 13656 (2011)] and F +...

In this paper, we propose a novel learning-based image restoration scheme for compressed images by suppressing compression artifacts and recovering high frequency (HF) components based upon the priors learnt from a training set of natural images. The JPEG compression process is simulated by a degradation model, represented by the signal attenuation and the Gaussian noise addition process. Based...

BACKGROUND Sympathetic activity involves the pathogenesis of atrial fibrillation (AF). Renal sympathetic denervation (RSD) decreases sympathetic renal afferent nerve activity, leading to decreased central sympathetic drive. The aim of this study was to identify the effects of RSD on AF inducibility induced by hyper-sympathetic activity in a canine model. METHODS To establish a hyper-sympathet...

3 E . M Ü L L E R U. I . M Ü L L E R R O D L O F F , L i e b i g s A n n . C h e m . 517, 134 [1935]. 4 Bei der Aufnahme des in Abb. 2 wiedergegebenen Spektrums einer von + 6 0 °C abgeschreckten toluolischen Lösung von 1 wurde die Modulationsamplitude so gewählt, daß neben den Triplett-Signalen auch die HF-Struktur des //0-Signals sichtbar ist. 5 R. SCHMIDT U. H.-D. BRAUER, Angew. Chem. 83, 498...

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RampItUp. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density f...

Phosphatidylcholine (PC) is made in the liver by the CDP-choline pathway and via phosphatidylethanolamine N-methyltransferase (PEMT), which catalyzes the conversion of phosphatidylethanolamine to PC. Unexpectedly, hepatic apolipoprotein B-100 secretion is inhibited in male, but not female, Pemt-/- mice (Noga, A. A., Y. Zhao, and D. E. Vance. 2002. J. Biol. Chem. 277: 42358-42365; Noga, A. A., a...

Using the long-range corrected (LC) density functional theory (DFT) scheme introduced by Iikura et al. [J. Chem. Phys. 115, 3540 (2001)] and the Coulomb-attenuating model (CAM-B3LYP) of Yanai et al. [Chem. Phys. Lett. 393, 51 (2004)], we have calculated the longitudinal dipole moments and static electronic first hyperpolarizabilities of increasingly long polymehtineimine oligomers. For comparis...

We report a general implementation of alternative formulations of single-reference coupled cluster theory (extended, unitary, and variational) with arbitrary-order truncation of the cluster operator. These methods are applied to compute the energy of Ne and the equilibrium properties of HF and C(2). Potential energy curves for the dissociation of HF and the BeH(2) model computed with the extend...