Nonadiabatic (NA) molecular dynamics (MD) allows one to study far-from-equilibrium processes involving excited electronic states coupled atomic motions. While NAMD involves expensive calculations of excitation energies and NA couplings (NACs), ground-state properties require much less effort can be obtained with machine learning (ML) at a fraction the ab initio cost. Application ML NACs is more...

Triple Graph Grammars are a well-established, formal and intuitive concept for the speci cation and analysis of bidirectional model transformations. In previous work we have formalized and analyzed already termination, correctness, completeness, local con uence and functional behaviour. In this paper, we show how to improve the e ciency of the execution and analysis of model transformations in ...

BACKGROUND The Neurologic and Adaptive Capacity Score (NACS) is a multi-item scale that was published in 1982 to measure the effects of intrapartum drugs on the neonate. Although this scoring system has been widely used in obstetric anesthesia research, studies confirming its reliability have not been published. The purpose of this study was to assess the reliability of the NACS. METHODS Two ...

Abstract. Nitrated aromatic compounds (NACs) are a group of key chromophores for brown carbon (light-absorbing organic carbon, i.e., BrC) aerosol, which affects radiative forcing. The chemical composition and sources NACs their contributions to BrC absorption, however, still not well understood. In this study, PM2.5-bound in Xi'an, Northwest China, were investigated 112 daily PM2.5 filter sampl...

Opiate-induced motor sensitization refers to the progressive and enduring motor response that develops after intermittent drug administration, and results from neuroadaptive changes in ventral tegmental area (VTA) and nucleus accumbens (NAc) neurons. Repeated activation of mu-opioid receptors localized on gamma-aminobutyric acid (GABA) neurons in the VTA enhances dopaminergic cell activity and ...

We discuss the statistical mechanics of a two-dimensional gas of nonAbelian Chern-Simons particles which obey the non-Abelian braid statistics. The second virial coefficient is evaluated in the framework of the non-Abelian Chern-Simons quantum mechanics. PACS numbers: 03.65.Bz, 05.30.-d Typeset using REVTEX 1 One of the novel features of anyons [1] is that their thermodynamic character as well ...

We present a study of two-photon pathways for the transfer NaCs molecules to their rovibrational ground state. Starting from Feshbach molecules, we perform bound-bound excited state spectroscopy in wavelength range 900~nm 940~nm, covering more than 30 vibrational states $c \, ^3\Sigma^+$, $b ^3\Pi$, and $B ^1\Pi$ electronic states. Analyzing rotational substructure, identify highly mixed ^3\Sig...

Nitroaromatic compounds (NACs) are commonly found as soil contaminants in military training sites and manufacturing facilities, and may adversely affect human and ecosystem health. Exchangeable cation effects on p-nitrocyanobenzene (p-NCB) and 1,4-dinitrobenzene (1,4-DNB) sorption by the Webster (fine loamy, mixed, mesic Typic Haplaquoll) soil series A (WA) andB (WB) horizons were determined fr...

UNLABELLED The enzymatic reactivity of a series of benzo[1,2-c]1,2,5-oxadiazole N-oxides (benzofuroxans; BFXs) towards mammalian single-electron transferring NADPH:cytochrome P-450 reductase (P-450R) and two-electron (hydride) transferring NAD(P)H quinone oxidoreductase (NQO1) was examined in this work. Since the =N+ (→O)O- moiety of furoxan fragments of BFXs bears some similarity to the arom...