Mendeley Data Showcase

Multiscale modeling, which integrates material properties from ab initio calculations into continuum-scale simulations, is a promising strategy for optimizing semiconductor devices. However, a key challenge remains: while ab initio methods provide diffusion parameters specific to individual migration paths, continuum equations require a single effective set of parameters that captures the overall diffusion behavior. To address this issue, we present VacHopPy, an open-source Python package for vacancy hopping analysis based on molecular dynamics (MD). VacHopPy extracts an effective set of hopping parameters, including hopping distance, hopping barrier, number of effective paths, correlation factor, and attempt frequency, by statistically integrating energetic, kinetic, and geometric contributions across all paths. It also includes tools for tracking vacancy trajectories and for detecting phase transitions during MD simulations. The applicability of VacHopPy is demonstrated in three representative materials: face-centered cubic Al, rutile TiO2, and monoclinic HfO2. The extracted effective parameters reproduce temperature-dependent diffusion behavior and are in good agreement with previous experimental data. Provided in a simplified form, these parameters are well suited for continuum-scale models and remain valid over a wide temperature range spanning several hundred kelvins. Furthermore, VacHopPy inherently accounts for anisotropy in thermal vibrations, a factor often overlooked, making it suitable for simulating diffusion in complex crystals. Overall, VacHopPy establishes a robust bridge between atomic- and continuum-scale models, enabling more reliable multiscale simulations.

We present an open-source program QR2-code that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR2-code can calculate not only two-phonon DRR spectra but also single-resonance Raman spectra and defect-induced DRR spectra. For defect-induced DRR spectra, we simply assume that the electron-defect matrix element of elastic scattering is a constant. Hands-on tutorials for graphene are given to show how to run QR2-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR2-code with that by QERaman code. In QR2-code, the Raman spectrum is calculated by the time-dependent perturbation theory, in which the energy dispersions of electron and phonon are taken from Quantum ESPRESSO (QE) code and the electron-phonon matrix element is obtained from the modified Electron-Phonon-Wannier (EPW) code. All codes, examples, and scripts are available on the GitHub repository.

This dataset contains the spatially thinned occurrence records (833 points), MaxEnt logistic suitability rasters (current and future scenarios under SSP2-4.5 and SSP5-8.5), final 12 selected environmental predictors, Pearson correlation matrix, and R scripts used in the manuscript "Global potential distribution of Paeonia lactiflora and its climate-driven shifts: insights from an enhanced MaxEnt model integrating soil and solar radiation variables". All data support the findings of the study.

ABSTRACT Lung cancer (LC) remains the most prevalent malignant tumor globally in terms of both incidence and mortality. While immune checkpoint inhibitors (ICIs) have significantly improved survival outcomes in some patients in recent years, the high prevalence of primary and acquired resistance substantially limits therapeutic efficacy. Emerging evidence indicates that exosomes derived from cancer-associated fibroblasts (CAFs) are implicated in immunotherapy resistance in lung cancer. This review summarizes the biological characteristics of lung CAF-derived exosomes, outlines their mechanistic roles in promoting immune evasion, evaluates their clinical impact on immunotherapy outcomes, and discusses emerging molecular targets for therapeutic intervention, thus guiding future research directions.

Supplemental Figure 1. State-level median negotiated rates for private equity vs control (ZIP matched) clinics.

Revised data of the Subthreshold Autism Trait Questionnaire in Chinese, data of the criterion scale, data and code of the R language network analysis of SATQ and Big Five.

Paper Title: Does AI Development Increase Stock Price Crash Risk? Evidence from China Authors: Chen WU; Zhiyong DONG

Input and output files for DFT calculations on the “Constructing 3D porous honeycomb based on sulfurization-microwave assisted Prussian blue analogues for boosted water oxidation”.

We present INTW, a modular software environment designed for advanced electronic structure calculations. Developed in Fortran95, INTW is capable of reading self-consistent field (SCF) results, such as electron energies, wave functions, and potentials, generated by the Quantum ESPRESSO and SIESTA codes. Using these SCF results as input, INTW provides a suite of specialized subroutines and functions for the computation of various electron- and phonon-related physical properties, facilitating detailed analysis of material properties at the quantum level. INTW particularly stands out in its treatment of symmetry, fully exploiting it even when dealing with electron spinor wave functions. Furthermore, it can efficiently work with both localized basis set codes, such as SIESTA, and plane-wave codes like Quantum ESPRESSO. These capabilities make INTW unique, offering a versatile approach that effectively combines the use of symmetry with both localized basis sets and plane-wave methods.

Here are microbial data from three experimental groups.