Quantum Chemistry
382 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 382
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
A tetraquark 81-plet with $$J^{PC}=1^{-+}$$ J PC = 1 - + or a hybrid nonet
Niu Su, Er-Liang Cui, Yi-Wei Jiang, Hua-Xing Chen
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
Atomic heat transfer in nanoscale contacts mediated by van der Waals interactions
Seunghoe Koo, Jaehee Park, Junki Jung, Hyo Jae Yoon, Seungha Shin, Minsub Han, Kyeongtae Kim
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
Comparative Interaction of Pesticides with Microplastics and Soil Organic Matter: A Molecular Simulation Study
Fan Zhang, Guoxu Yin, Xibo Lu, Zhuang Wang
Decoding the hydrogen storage signature of LaMgHn (n = 1–24) clusters: Atomic-scale insights for rare-earth modified magnesium hydrides
Ben-Chao Zhu, Lei Bao, Wen-Yu Fang, Jia Guo, Chun-Jing Liu, Ping-Ji Deng, Lu Zeng, Jun Zhao
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