Results 211 to 220 of about 13,478,919 (312)

A Divide-and-Conquer Embedded Correlated Wavefunction Transfer Learning Approach for Chemically Accurate Condensed-Phase Interatomic Potentials: Liquid Water as a Test Case. [PDF]

J Phys Chem Lett
Bian X, Carter EA.
europepmc   +1 more source

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source

Simulating Infrared Spectra of Matrix Isolation Experiments: What Works Best? [PDF]

J Comput Chem
Graneri MHV, Spagnoli D, Wild DA, McKinley AJ.   +3 more
europepmc   +1 more source

Electrolyte Additive Strategies in Aqueous Zn‐Ion Batteries: Recent Advances and Prospects

Advanced Science, EarlyView.
This article provides a comprehensive overview of the current status and future development directions of AZIBs electrolyte additives in three aspects: stabilizing zinc anodes (uniform deposition, inhibition of dendritic crystals), protecting cathodes (structural stability, inhibition of dissolution), and enhancing electrolyte stability (wider ...
Yuanze Yu, Hongmin Liu, Long Fan, Huakun Liu, Shixue Dou, Guoxiu Wang, Nana Wang, Zhongchao Bai   +7 more
wiley   +1 more source

Photoacidity and ESIPT in luteolin: acidity-vibrational frequency relationships across electronic states. [PDF]

RSC Adv
Photiganit S, Thongyu A, Panajapo P, Thisuwan J, Sagarik K.   +4 more
europepmc   +1 more source

Orbital Magnetic Moment Controlled Converse Magnetoelectric Effect in bcc‐Co3Mn/Fe/V/PMN‐PT Multiferroic Heterostructures

Advanced Science, EarlyView.
Based on orbital magnetic moment control, a material design strategy is proposed for a giant converse magnetoelectric effect in multiferroic heterostructures. This study will pioneer a promising route toward low‐power spintronic devices with an electric field.
Takamasa Usami, Yuichi Murakami, Ryota Watarai, Yu Shiratsuchi, Yoshihiro Gohda, Kohei Hamaya   +5 more
wiley   +1 more source

Improved Combustion Enthalpy Predictions Obtained by DFT-Based Methods through Empirical Correction: A Study of Cycloparaffins for Sustainable Aviation Fuel. [PDF]

ACS Omega
Silva TS, Ferrão LFA, Pereira DH.
europepmc   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Enhanced Oxygen Reduction of Biatom Catalysts on g‑CN with Heteroatom Doped: A Theoretical Investigation by Density Functional Theory and Machine Learning. [PDF]

ACS Omega
Wang Y, Hu R, Shang J, Qiu M.
europepmc   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source