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Sustainable Synthesis of 2,3-Dihydroquinazolin-4(1H)-ones Using Ni-Fe2O3@SiO2-Pr-DMAP Novel Nanocatalyst: a Profiling Approach by DFTLalit Dhananjay Bhosale & Akshay Pandurang Gurav & Pradeep Jangonda Patil & Dilip Hanumant Dagade & Sandeep Ashok Sankpal & Shankar Poshatti Hangirgekar2025PDF
DFT-based 11B solid-state NMR calculations for guiding fine local structure identification and phase-property modulation in ZnxY1−xBO3–0.5x borate oxide ion conductorsYuan Gou, Xiaohui Li & 6 morePDF
Automated Variable Electric-Field DFT Application for Evaluation of Optimally Oriented Electric Fields on Chemical ReactivityDalton J. Hanaway & C. Rose Kennedy2022PDF
Density Functional Theory : Principles, Applications and AnalysisJean Marie Pelletier Joseph Morin2013PDF
DFT–kMC Analysis for Identifying Novel Bimetallic Electrocatalysts for Enhanced NRR Performance by Suppressing HER at Ambient Conditions Via Active-Site SeparationChi Ho Lee, Silabrata Pahari & 2 morePDF
DFT Studies of Electronic and Nonlinear Optical Properties of a Novel Class of Excess Electron Compounds Based on Multi-alkali Metal Atoms-doped Janus Face C13H10F12Ruiting Zheng & Bicheng Zhang & Chao Wang & Jianhua HouPDF
DFT Mechanistic Insights into the Formation of the Metal-dioxygen Complex [Co(12-TMC)O2]+ Using H2O2 as an [O2] Unit SourceRuihua Zhao, Zhi-Xiang Wang & 2 morePDF
DFT Investigation of Mechanism, Regioselectivity, and Chemoselectivity in Rhodium(iii)-catalyzed Oxidative Cyclization of Chalcones with Internal AlkynesSimeng Qi & Ran Fang & Yanyun Dong & Jiacheng Fan & Alexander M. Kirillov & Lizi YangPDF