Search results for " correlation"

Optimal calculation of the pair correlation function for an orthorhombic system

2012

We present a new computational method to calculate arbitrary pair correlation functions of an orthorombic system in the most efficient way. The algorithm is demonstrated by the calculation of the radial distribution function of shock compressed liquid hydrogen.

Resonating valence bond quantum Monte Carlo: Application to the ozone molecule

2015

We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the potential energy surface for the ozone molecule in three vibrational states: symmetric, asymmetric and scissoring. We find that the employed wave function provides a de…

Size Dependence of Tracer Diffusion in Supercooled Liquids

1996

We have determined by forced Rayleigh scattering the diffusion coefficients D of several photochromic tracers with van der Waals radii between 0.38 and 8 nm (the largest ones being photolabeled polystyrene micronetworks) in 10 glass-forming liquids at temperatures between the glass temperature Tg and ∼1.2Tg. The results were analyzed in terms of power law plots, D(T) ∝ T/η(T)ξ, where η is the solvent shear viscosity, and temperature shifts, D(T) ∝ T/η(T + ΔT). The shift ΔT was related with the width of the rotational correlation time distribution via the time−temperature superposition principle.

Synthesis, Crystal Structure and Magneto‐Structural Correlation of an Unusual Thiocyanato‐Bridged Nickel( II ) Compound, [Ni(μ‐NCS)(dpt)(NCS)] 2 [Ni(…

2003

Reaction of Ni(ClO4)2·6H2O with bis(3-aminopropyl)amine (dpt) and ammonium thiocyanate produces the novel thiocyanato-bridged nickel(II) compound [Ni(μ-NCS)(dpt)(NCS)]2[Ni(μ-NCS)(dpt)(NCS)]4, which has been structurally characterised. The structure determination reveals that there are two different molecules in the crystal lattice; one is dinuclear and other is tetranuclear. Low-temperature magnetic measurements show that there are ferro- as well as antiferromagnetic interactions. The ferromagnetic interaction arises from the dinuclear part and the doubly bridged part of the tetranuclear unit; the antiferromagnetic interaction occurs between singly bridged nickel centres in the tetranuclear…

Montecarlo calculation of the structure of liquid acetonitrile

1992

Abstract A Montecarlo calculation of the structure of liquid acetonitrile, based on a Lonnard-Jones ab initio potential, has been performed. Pair correlation functions between all the heavy atoms are obtained for distances within 8 A°. The features of the obtained structure are discussed.

Childhood adversity and psychosis: a systematic review of bio-psycho-social mediators and moderators.

2020

AbstractThe association between childhood adversity (CA) and psychosis has been extensively investigated in recent years. An increasing body of research has also focused on the mediating or moderating role of biological and psychological mechanisms, as well as other risk factors that might account for the link between CA and psychosis. We conducted a systematic search of the PsychINFO, Embase, Ovid, and Web of Science databases for original articles investigating the role of genetic vulnerabilities, environmental factors, psychological and psychopathological mechanisms in the association between CA and psychosis up to August 2019. We included studies with individuals at different stages of …

Associations Between Built Environment Characteristics and Walking in Older Adults in a High-Density City: A Study From a Chinese Megacity

2020

The built environment is an important factor affecting physical activity, especially walkability. Walkability is used to characterize the user friendliness of outdoor physical activity. However, studies on walkability and physical activity are mainly concentrated on low-density Western cities. Study on the walkability of high-density cities in Asia, especially with the elderly, is seriously lacking. And walkability is often used as a composite indicator. This study mainly re-examines the relationship between the common indicators of walkability (population density, street connectivity, land-use mix, and retail density), transport-related walking, and leisure-time walking with older adults i…

The Place of Energy Security in the National Security Framework: An Assessment Approach

2022

The term “energy security” is used almost everywhere in economic and political discussions related to energy supply. However, different authors use different meanings to express the concept of energy security. Quite often, this term is used to give more importance or relevance to issues that are often not inherently related to energy security. Attempts to define the essence of the concept of “energy security” have hitherto not been systematic and are characterized by a variety of approaches, and some insufficient justification especially in the aspect of state national security is notable. Our contribution to the discourse development is the consideration of energy s…

Calculation of chromatographic parameters by molecular topology: sulphamides

1994

This investigation was undertaken to test the ability of the molecular connectivity model to predict RF values in thin-layer chromatography (TLC) for a group of sulphamides using multi-variable regression equations with multiple correlation coefficients, standard error of estimate, F-Snedecor function values and Student's t-test as criteria of fit. Regression analyses showed that the molecular connectivity model predicts the values for this property in different silica gel stationary phases and different polar mobile phases. Corresponding stability and random studies were made on the selected prediction models which confirmed their goodness of fit. The results also demonstrated that differe…

2020

In this study, the potential for correlation between disintegration and dissolution performance of enteric-coated (EC) dosage forms was investigated. Different enteric hard shell capsule formulations containing caffeine as model drug were tested for disintegration (in a compendial disintegration tester) and for dissolution in both USP type I (basket) and type II (paddle) apparatuses using different media. Overall, good correlations were obtained. This was observed for both the basket and the paddle apparatus, indicating that the use of disintegration testing as a surrogate for dissolution testing (allowed by International Conference on Harmonization (ICH) for immediate release dosage forms …