Data-Driven Design of High-Performance Graphene-Based Seawater Desalination Membranes by Kun Meng (141278)

“…A high-throughput screening involving density functional theory–machine learning (DFT-ML) framework is considered to be an essential avenue to tackle this dilemma. …”

Full Counting Statistics of Phonon Thermal Transport for Disordered Systems by Chao Zhang (9218868)

Principal component analysis (PCA) of sub-layer mean intensities. by Maëlle Vilbert (17101954)

Global Aridity Index and Potential Evapotranspiration (ET0) Database: Version 3.1 by Robert Zomer (12796235)

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler–Natta Catalysts Based on Nonempirical Structural Determination by João Marcos da Silveira (17871851)

“…In this work, we apply nonempirical structure determination, based on a genetic algorithm and density functional theory calculations, to ternary systems composing MgCl₂, TiCl₄, and ID. …”

GridScopeRodents: High-Resolution Global Typical Rodents Distribution Projections from 2021 to 2100 under Diverse SSP-RCP Scenarios by Yang Lan (20927512)

“…Using occurrence data and environmental variable, we employ the Maximum Entropy (MaxEnt) algorithm within the species distribution modeling (SDM) framework to estimate occurrence probability at a spatial resolution of 1/12° (~10 km). …”

Formation of Highly Stereospecific Ziegler–Natta Catalysts in the Presence of Phthalates Studied by Nonempirical Structure Determination by João Marcos da Silveira (17871851)

“…Although this connection is still not fully understood, theoretical investigations have played an important role in understanding how IDs can increase the stereospecificity by adsorbing next to TiCl₄. In this study, we performed a nonempirical structure determination, combining density functional theory and a genetic algorithm, of nanoplates with varying ID/Ti ratio and coverage: 19MgCl₂/5DEP, 19MgCl₂/2TiCl₄/5DEP, and 19MgCl₂/4TiCl₄/2DEP. …”

Supporting Data for “All-temperature barocaloric effects at pressure-induced phase transitions” by Zhao Xueting (21796316)

“…The PBEsol⁴⁰ exchange-correlation functional was used, which yields a better description of the equilibrium properties of solids⁴⁰. …”

Significantly enriched Gene Ontology (GO) terms among the genes showing significant results in the ancestry-specific TWAS. by Jenna C. Carlson (3950024)

Fig 4 - by Marcus Ghosh (7847267)

SpatialKNifeY analysis landscape. by Shunsuke A. Sakai (13789939)

Data for "A multi-objective platform for autonomous property targeting and optimization of colloidal lead halide perovskite quantum dots" by Neal Munyebvu (19690954)

Data_Sheet_1_Non-Linear Mixed-Effects Pharmacokinetic Modeling of the Novel COX-2 Selective Inhibitor Vitacoxib in Cats.pdf by Jianzhong Wang (446991)

Data_Sheet_1_Non-Linear Mixed-Effects Pharmacokinetic Modeling of the Novel COX-2 Selective Inhibitor Vitacoxib in Cats.pdf by Jianzhong Wang (446991)

Hippocampal and cortical activity reflect early hyperexcitability in an Alzheimer's mouse model by Marina Diachenko (19739092)

“…</p><p dir="ltr">All data are available upon request. The standalone Python implementation of the fE/I algorithm is available under a CC-BY-NC-SA license at <a href="https://github.com/arthur-ervin/crosci" target="_blank">https://github.com/arthur-ervin/crosci</a>. …”

Akt1 prodigiosin docking and dynamic molecular by Fares ELGHALI (18467655)

“…Following the methodology outlined by Faker et al. 2024,(Frikha et al., 2024) Here's a breakdown of the steps outlined: (1) Preparation of Inputs: The CHARMM-GUI was used to prepare inputs with the CHARMM36 force field for molecular simulations. (2) System Setup: The initial structure was placed in a rectangular box, solvated with water molecules using the TIP3P model, and neutralized by adding potassium (K+) and chloride (Cl-) ions. (3) Energy Minimization: The system underwent energy minimization using the steepest descent energy minimization algorithm for 50,000 steps to relieve steric clashes and correct bad contacts. (4) Pre-Equilibration Simulation: A pre-equilibration simulation was conducted for 125 picoseconds (ps) in the NVT ensemble (constant number of particles, volume, and temperature) at 300 Kelvin (K) using velocity rescaling with a stochastic term. (5) NPT Equilibrium Simulation: Each system underwent an NPT equilibrium simulation for 125 ps in the NPT ensemble (constant number of particles, pressure, and temperature). …”

Fig 3 - by Bill Zhao (11530264)

Structural features and sequence alignments of PTEN in <i>Entameoba histolytica</i>. by Samia Kadri (12488339)

“…<i>histolytica</i> trophozoites HM1: IMSS cl6 and G3 strains. The steady-state mRNA levels of PTEN isotypes in <i>E</i>. …”

Table_2_Visuospatial, oculomotor, and executive reading skills evolve in elementary school, and errors are significant: a topological RAN study.pdf by Mario Lecce (18777553)

Table_1_Visuospatial, oculomotor, and executive reading skills evolve in elementary school, and errors are significant: a topological RAN study.pdf by Mario Lecce (18777553)