Search results for "COMPUTATION"

The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster

2015

We present a density functional theory (DFT) investigation on the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au–Au and Au–X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra. We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au25(X…

Crystal Structures and Density Functional Theory Calculations of o-and p-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and aromatic i…

2013

The interplay of strong and weak hydrogen bonds, dipole–dipole interactions, and aromatic interactions of o- and p-nitroaniline derivatives was studied by combining crystal structure analysis and density functional theory (DFT) calculations. Crystal structures of four 2-nitroaniline derivatives, 2-((2-nitrophenyl)amino)ethyl methanesulfonate (1A), 2-((2-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (2A), N,N′-((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(2-nitroaniline) (3A), and N-(2-chloroethyl)-2-nitroaniline (4A), and crystal structures of three 4-nitroaniline derivatives, 2-((4-nitrophenyl)amino)ethyl methanesulfonate (1B), 2-((4-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (…

Programming, blogs and videos : are these really part of literacy?

2018

Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation

2019

In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The as-synthesized samples were characterized using X-ray diffraction, Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first-principles calculations, at the density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energie…

Distinctive attributes for predicted secondary structures at terminal sequences of non-classically secreted proteins from proteobacteria

2008

Abstract C- and N-terminal sequences (64 amino acid residues each) of 89 non-classically secreted type I, type III and type IV proteins (Swiss-Prot/TrEMBL) from proteobacteria were transformed into predicted secondary structures. Multivariate analysis of variance (MANOVA) confirmed the significance of location (C- or N-termini) and secretion type as essential factors in respect of quantitative representations of structured (a-helices, b-strands) and unstructured (coils) elements. The profiles of secondary structures were transcripted using unequal property values for helices, strands and coils and corresponding numerical vectors (independent variables) were subjected to multiple discriminan…

A Completeness Proof for a Regular Predicate Logic with Undefined Truth Value

2023

We provide a sound and complete proof system for an extension of Kleene's ternary logic to predicates. The concept of theory is extended with, for each function symbol, a formula that specifies when the function is defined. The notion of "is defined" is extended to terms and formulas via a straightforward recursive algorithm. The "is defined" formulas are constructed so that they themselves are always defined. The completeness proof relies on the Henkin construction. For each formula, precisely one of the formula, its negation, and the negation of its "is defined" formula is true on the constructed model. Many other ternary logics in the literature can be reduced to ours. Partial functions …

Multi-scale modelling of heterogeneous shell structures

2011

International audience; This paper reviews multi-scale computational homogenisation frameworks for the non-linear behaviour of heterogeneous thin planar shells. Based on a review of some of the currently available methods, a computational homogenisation scheme for shells is applied on to representative volume elements for plain weave composites. The effect of flexural loading on the potential failure modes of such materials is analysed, focusing on the reinforcement-matrix delamination mechanism. The attention is next shifted toward failure localisation in masonry unit cells. Subsequently, a recently developed computational FE2 solution scheme accounting for damage localisation at structura…

IDPlanT: the Italian database of plant translocation

2021

IDPlanT is the Italian Database of Plant Translocation, an initiative of the Nature Conservation Working Group of the Italian Botanical Society. IDPlanT currently includes 185 plant translocations. The establishment of a national database on plant translocation is a key step forward in data sharing and techniques improvement in this field of plant conservation. Supplemental data for this article is available online at https://doi.org/10.1080/11263504.2021.1985004.

A Study on the Assessment of Introductory Computational Thinking via Scratch Programming in Primary Schools

2018

Computational thinking (CT), a transversal intellectual foundation integral to computer science, is making its way into compulsory comprehensive education worldwide. Students are expected to attain skills and knowledge in such interdisciplinary CT principles as Algorithmic thinking, Data representation, and Debugging. Problem-solving by designing and manipulating interactive media with Scratch, a graphical programming tool, is popular especially at the primary school level. However, there has been confusion regarding how introductory CT can be operationalized for educational practice. Teachers and students need research-based knowledge for setting appropriate learning goals in addition to i…

Single-cell analysis of population context advances RNAi screening at multiple levels

2012

Isogenic cells in culture show strong variability, which arises from dynamic adaptations to the microenvironment of individual cells. Here we study the influence of the cell population context, which determines a single cell's microenvironment, in image‐based RNAi screens. We developed a comprehensive computational approach that employs Bayesian and multivariate methods at the single‐cell level. We applied these methods to 45 RNA interference screens of various sizes, including 7 druggable genome and 2 genome‐wide screens, analysing 17 different mammalian virus infections and four related cell physiological processes. Analysing cell‐based screens at this depth reveals widespread RNAi‐induce…