Quantum Chemistry
378 papers from DOAJ
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 1-12 of 378
A Quantum Dynamics Simulation of the Adsorption of Water/Oxygen on Perovskite Material
Jingyang Wu, Jinniu Miao, Yue Wang, Liqian Zhao, Jiaji Liang, Peng Du
Accelerated Screening of Halide Double Perovskites via Hybrid Density Functional Theory and Machine Learning for Thermoelectric Energy Conversion
Souraya Goumri‐Said, Ghouti Abdellaoui, Mohammed Benali Kanoun
ANTIOXIDANT ACTIVITY AND DFT STUDIES OF ETHYL 2-(2-((6-METHYL-4-OXO-4H-CHROMEN-3-YL) METHYLENE)HYDRAZINYL)THIAZOLE-4-CARBOXYLATE
Adriana GROZAV, Gabriel MARC, Cristina AZAROV, Violeta NECULA, Smaranda ONIGA, Tamas LOVASZ, Ovidiu CRIȘAN
Automated Exploration of Radical-molecule Chemistry: The Case of Oxirane + CH in the Interstellar Medium
Moritz Bensberg, Silvia Alessandrini, Mattia Melosso, Cristina Puzzarini, Markus Reiher
Efficiency of an unsupervised machine learning approach for superatomic cluster assessment
Sümeyye Atmaca, Celina Sikorska
Evolution of electronic and magnetic properties in Mn- and Co-alloyed ferromagnetic kagome metal Fe3Sn2
Prajwal M. Laxmeesha, Rajesh Dutta, Rajeev Kumar Rai, Sharup Sheikh, Michael F. DiScala, Uditha M. Jayathilake, Alexander Velič, Tarush Tandon, Tessa D. Tucker, Christoph Klewe, Haile Ambaye, Timothy Charlton, Tien-Lin Lee, Eric A. Stach, Kemp W. Plumb, Alexander X. Gray, Steven J. May
Flat topological nodal lines in heavy-fermion compound CeCoGe3
Yuting Wang, Weikang Wu, Jianzhou Zhao
Fluorescent Nanoporous Gene Drugs with Fenton-like Catalysis Vector Research
Yulin Li, Jianjun Pan, Lili Xu, Yan Sun, Tong Li
Improved X-ray absorption capability of Core-shell nano-transducer in situ enhances γ-ray-excited radioluminescence imaging in vivo
Rong Guo, Tianye Cao, Shaowen Yang, Huanhuan Liu, Qi Guo, Xiaoli Lan, Rui An, Jonathan W. Engle, Weibo Cai, Dawei Jiang
Influence of ethonium on the adsorption and keto-enol tautomerism of curcumin on the surface of fumed silica
O.O. Kazakova, N.O. Lipkovska, V.M. Barvinchenko
Investigation on Wavelength-Dependent Light Extraction Efficiency of InGaN-Based Micro-LED Structures Using Numerical Simulations
Chibuzo Onwukaeme, Han-Youl Ryu
Microscopic origin of the magnetic interactions and their experimental signatures in altermagnetic La2O3Mn2Se2
Laura Garcia-Gassull, Aleksandar Razpopov, P. Peter Stavropoulos, Igor I. Mazin, Roser Valentí