Quantum Chemistry
9,538 papers
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 2617-2628 of 9,538
Quantum chemical insights into adsorption potential of pristine and M-encapsulated (M = Li, Na, and K) B12N12 towards epinephrine neurotransmitter
T. Yadav, E. Shakerzadeh, P. Yadav, R.K. Pandey, V. Vetrivelan, N. Kumar
Quantum chemical insights into radical-selective photolysis and toxicity evolution of carbamazepine
Yifan Shen, Yuming Yang, Haolin Liu, Guizhou Xu, Tao Shan, Yi Lu, Zongcheng Zhu, Wentao Li, Aimin Li
Quantum chemical insights into reactivity trends of half-sandwich Os(II), Ru(II), Ir(III) and Rh(III) complexes: hydrolysis, cysteine binding, and NADH oxidation from DFT analysis.
Song W, Li H, Xu N, Wang Q, Li P, Wang Q, Zhao D
Quantum Chemical Investigation of Structural, Spectroscopic, and Thermochemical Properties of FPCA with Toxicological Insights
Mücahit Yılmaz, Mehmet Hanifi Kebiroglu
Quantum chemical investigations of electronic properties, chemical reactivity, FTIR, thermodynamic behaviors and biological activity for some novel quercetin derivatives
Noha A. Saleh, Bushra M.D. Mansoor, A. Alkhaldi, Munirah A. Almessiere
Quantum chemical modeling of zirconium complexes: methanesulfonate, carbonate, chloride, and sulfate
О.О. Pasenko, Y.S. Osokin
Quantum chemical prediction and benchmark study for structural isomers of terpyridine: electronic structure modulations and charge transfer dynamics.
Ehsan S, Muhammad S, Bibi S, urRehman S, Al-Sehemi AG, Kalam A, Adnan M, Tousif MI
Quantum Chemical Study of the Formation Mechanism of 5-Substituted N-Methylthiophen-2-amine and N-Methyl-1H-pyrrol-2-thiol from Allenylimidothioates.
Bobkov AS, Vitovskaya OP, Teplyashin NV, Vitkovskaya NM
Quantum chemical study on molecular structure, chemical reactivity, MEP, NLO and charge analysis of new quinoxaline-linked-1,2,4-triazole-sulfonamide
Nallapu Mallla Reddy, Gaddam Ramesh Reddy, Jeyanthi Arasan, Byru Venkatram Reddy
Quantum chemical theoretical study on the reaction mechanisms of model compound cellobiose into furfural and dehydration reaction
Kaizheng Wang, Feipeng Wang, Jian Li, Zhengyong Huang
Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F(-) along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries.
Bahena-Méndez CE, Saint-Martin H, McCabe C, Guevara-Vela JM, Rocha-Rinza T
Quantum Chemical, Spectroscopic, Biological and Molecular Simulation Evaluation of N-(4-Methyl-2-pyridyl)acetamide as COX-2 Targeting Anti-Inflammatory Agent
V. Gokila, K. Karpagavalli, K. Raju, R. Aswini, S. Selvakumar, P. Manikandan