Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: the Effect of Solvation, Method, Basis Set, and Transition Moment Gauge by Jorge C. Garcia-Alvarez (11934119)

Data_Sheet_1_Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS.PDF by Zhaolong Luo (9692087)

“…Therefore, sparse matrix multiplication is the most time-consuming step in the density matrix purification algorithm for linear-scaling DFT calculations. …”

datasheet1_Real-Time Dispatching Performance Improvement of Multiple Multi-Energy Supply Microgrids Using Neural Network Based Approximate Dynamic Programming.pdf by Bei Li (90587)

Averaged absorption spectra as a function of cost compared to the far-red adapted cyanobacteria <i>Acarychloris marina</i> [62] for (A) 40% of available visible light below 700nm,... by Callum Gray (2691769)

A.) Pictorial representation of light-harvesting structures evolved for different values of the cost <i>χ.</i> by Callum Gray (2691769)

Generated absorption spectra as a function of cost for cool M-dwarf (stellar temperature 2300K) (top row) and larger K-dwarf (stellar temperature 3800K) (middle row) for antennae w... by Callum Gray (2691769)

A.) Thermodynamic model of antenna. Rounded squares represent antenna subunits with the small circles representing pigments. by Callum Gray (2691769)

Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation by Tianyi Shi (9599950)

“…In particular, the algorithm relies on a fixed sparsity pattern matrix multiplication and a corresponding distributed conjugate gradient solver, which exhibits almost linear scaling in both strong and weak scaling analyses. …”

Structure of the deep learning model, exemplified by two admissions. by Davide Placido (16275060)

Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification by Pit Steinbach (12795798)

“…For semiempirical electronic structure methods, solving the Roothaan–Hall equations to determine the one-electron density matrix is generally the computational bottleneck. …”

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis by Anselm W. Hahn (2617267)

“…We will show how to analyze the XAS spectra via CLI and in a Jupyter Notebook by simultaneously fitting multiple data sets using SpectraFit. Additionally, we will demonstrate how SpectraFit can be used as a black box and white box solution, allowing users to apply their own algorithms to engineer the data further. …”

Optimized Cross-Linking Mass Spectrometry for in Situ Interaction Proteomics by Zheng Ser (1308123)

“…Recent development of mass spectrometer cleavable protein cross-linkers and algorithms for their spectral identification now permits large-scale cross-linking mass spectrometry (XL-MS). …”

DataSheet1_A Multimodal Neuroprosthetic Interface to Record, Modulate and Classify Electrophysiological Biomarkers Relevant to Neuropsychiatric Disorders.PDF by Bettina Habelt (11638642)

Household dust as a reservoir for environmentally persistent free radicals: a longitudinal study by Dwan Vilcins (17821144)

“…The ELLF cohort is a longitudinal birth cohort (<i>n</i> = 82) with house dust collected at multiple time points. EPFR characteristics were assessed with electron paramagnetic resonance, and oxygen-weighted concentration was estimated by an algorithm. …”

Table_2_Effects of alcohol-related problems on the costs of frequent emergency department use: an economic analysis of a case–control study in Spain.pdf by Clara Oliveras (10828899)

“…Clinical data and direct healthcare costs for a single ED visit were obtained by a retrospective review of the first electronic medical register. Costs and duration of stay were compared between cases and controls using paired-samples t-tests, and ED users with and without alcohol-related problems were compared using bivariate (independent-samples t-tests, one-way analysis of variance, Chi square tests, and multiple linear regression) and multivariate analyses (multiple linear regression models with backward stepwise selection algorithm, and dependent variable: total mean direct costs).…”

Table_1_Effects of alcohol-related problems on the costs of frequent emergency department use: an economic analysis of a case–control study in Spain.pdf by Clara Oliveras (10828899)

“…Clinical data and direct healthcare costs for a single ED visit were obtained by a retrospective review of the first electronic medical register. Costs and duration of stay were compared between cases and controls using paired-samples t-tests, and ED users with and without alcohol-related problems were compared using bivariate (independent-samples t-tests, one-way analysis of variance, Chi square tests, and multiple linear regression) and multivariate analyses (multiple linear regression models with backward stepwise selection algorithm, and dependent variable: total mean direct costs).…”

Table_3_Effects of alcohol-related problems on the costs of frequent emergency department use: an economic analysis of a case–control study in Spain.pdf by Clara Oliveras (10828899)

“…Clinical data and direct healthcare costs for a single ED visit were obtained by a retrospective review of the first electronic medical register. Costs and duration of stay were compared between cases and controls using paired-samples t-tests, and ED users with and without alcohol-related problems were compared using bivariate (independent-samples t-tests, one-way analysis of variance, Chi square tests, and multiple linear regression) and multivariate analyses (multiple linear regression models with backward stepwise selection algorithm, and dependent variable: total mean direct costs).…”

2D QSAR studies on a series of (4<i>S</i>,5<i>R</i>)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one as CETP inhibitors by S. Bitam (4816938)

“…In the present work, quantitative structure–activity relationship (QSAR) models have been developed to predict the therapeutic potency of 108 derivatives of (4<i>S</i>,5<i>R</i>)-5-[3,5-bis(trifluoromethyl)phenyl]−4-methyl-1,3-oxazolidin-2-one: Multiple Linear Regression (MLR), Support Vector Regression (SVR) and Feedforward Neural Network using Particle Swarm Optimization (FNN-PSO). …”