Results 291 to 296 of about 1,238,882 (296)

Surface-Mediated Processes for Energy Production and Conversion: Critical Considerations in Model System Design for DFT Calculations

ACS Energy Letters, 2018
Phillip Christopher
exaly  

DFT Calculations of Thiosemicarbazide, Arylisothiocynates, and 1-Aryl-2,5-Dithiohydrazodicarbonamides as Corrosion Inhibitors of Copper in an Aqueous Chloride Solution

Journal of Industrial and Engineering Chemistry, 2015
exaly  

Evaluation of Electronic State of Cs-Adsorbed Clay Minerals by NEXAFS Analysis Using DFT Calculations

Journal of Physics and Chemistry of Solids, 2019
David Shuh, Alison B Altman, Hiroyuki Yoshida   +2 more
exaly  

Interaction Characteristics and Mechanism of Cr(VI)/Cr(III) With Microplastics: Influence Factor Experiment and DFT Calculation

Journal of Hazardous Materials
Linlin Ma
exaly  

An Interatomic-Energy-Based New Materials Design Strategy Combining DFT Calculations and Active Machine Learning

Journal of Materials Science and Technology
Peiwen Yun, Zhilei Wang
exaly  

DFT Calculations and Fabrication of MnB Nanoparticles

2015
Özcan, Şadan, Şimşek, Telem
openaire   +1 more source