The utility of the norms of one-particle density matrices, ∥γ∥, for understanding the trends in electronic properties is discussed. Using several model systems that are relevant in the context of singlet fission (butadiene, octatetraene, and ethylene dimer), the dependence of interstate properties (such as transition dipole moments and nonadiabatic couplings, NACs) on molecular geometries is in...

Understanding memory processes in social anxiety is important because these individuals often report negative memories of anxiety-provoking situations and because of the recent emphasis on learning and memory in models of anxiety. The authors examined the effect of learning on memory for negative social, positive social, and nonsocial information using the retrieval-induced forgetting paradigm ...

In this paper, we present a new decomposition algorithm for solving large-scale multistage stochastic programs (MSSP) with endogenous uncertainties. Instead of dualizing all the initial non-anticipativity constraints (NACs) and removing all the conditional non-anticipativity constraints to decompose the problem into scenario subproblems, the basic idea relies on keeping a subset of NACs as expl...

The sorption kinetics and thermodynamics of 1,3-dinitrobenzene (DNB), m-nitrotoluene (mNT), p-nitrophenol (pNP), and nitrobenzene (NB) on as-grown and nitric acid-oxidized multiwalled carbon nanotubes (MWCNTs) were investigated. The sorption kinetics was well described by a pseudo-second-order rate model, while both Langmuir and Freundlich models described the sorption isotherms well and the so...

The goal of this paper is the generalization of embedding and confluence results for graph transformation systems to transformation systems with negative application conditions (NACs). These conditions restrict the application of a rule by expressing that a specific structure must not be present before or after applying the rule to a certain context. Such a condition influences each rule applic...

The environmental impacts of energetic compounds can be minimized through the design and selection of new energetic materials with favorable fate properties. Building predictive models to inform this process, however, is difficult because of uncertainties and complexities in some major fate-determining transformation reactions such as the alkaline hydrolysis of energetic nitroaromatic compounds...

OBJECTIVE Studies have suggested that non-phase-locked event-related oscillations (ERO) in target stimulus processing might provide biomarkers of alcoholism. This study investigates the discriminatory power of non-phase-locked oscillations in a group of long-term abstinent alcoholics (LTAAs) and non-alcoholic controls (NACs). METHODS EEGs were recorded from 48 LTAAs and 48 age and gender comp...

This thesis describes the progress made in the production, spectroscopic characterization, and confinement of ultracold, polar NaCs molecules. A two-species magneto-optical trap (MOT) for the simultaneous cooling and trapping of sodium and cesium atoms is utilized for the creation of ultracold NaCs molecules via photoassociation. The molecules are detected via resonance-enhanced multi-photon io...

Reductive degradation of three typical multi-substituted nitroaromatic pollutants by zero valent iron was comprehensively compared in terms of performance, kinetics, toxicity and mechanisms in this study. The results showed that 0.5 mM 2,4-dinitrochlorobenzene (DNCB), 2,4-dinitroanisole (DNAN) and 2,4-dinitrophenol (DNP) could be completely removed in the ZVI reduction system within 75 min, 90 ...