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[HTML][HTML] Modeling of the structural, optoelectronic, thermodynamic, dynamical stability, and the hydrogen storage density of CsSnX3 (X= O, S, Se and Te) …
H Louis, EC Agwamba, UG Chukwu… - Chemistry of Inorganic …, 2023 - Elsevier
Based on density functional theory (DFT) approach, investigations on the structural,
thermodynamic, electronic, optoelectronic, phonon, mechanical, and the hydrogen …
thermodynamic, electronic, optoelectronic, phonon, mechanical, and the hydrogen …
Study on the modulating effect of halogen atom substitution on the detection range of water content detection probes in organic solvents
J Xu, M Huang, S Zhang, D Ning, H Pang, L Jiao… - … Acta Part A: Molecular …, 2024 - Elsevier
Fluorescence probes based on the variations of aggregation state (Aggregation-Induced
Emission (AIE) and Aggregation-Caused Quenching (ACQ)) have received widespread …
Emission (AIE) and Aggregation-Caused Quenching (ACQ)) have received widespread …
Chalcogen Noncovalent Interactions between Diazines and Sulfur Oxides in Supramolecular Circular Chains
E Rahali, Z Noori, Y Arfaoui… - International Journal of …, 2024 - pmc.ncbi.nlm.nih.gov
The noncovalent chalcogen interaction between SO2/SO3 and diazines was studied
through a dispersion-corrected DFT Kohn–Sham molecular orbital together with quantitative …
through a dispersion-corrected DFT Kohn–Sham molecular orbital together with quantitative …
Study of the Torquoselectivity of a Set of Unusual Ring‐Opening Electrocyclic Reactions: Determination of the Electronic Bonding Structure Through the …
J Sánchez‐Márquez… - International Journal of …, 2024 - Wiley Online Library
In this work, we have studied the torquoselectivity of a set of unusual ring‐opening
electrocyclic reactions that have not been successfully rationalized using models based on …
electrocyclic reactions that have not been successfully rationalized using models based on …
Exploring the electron donor–acceptor duality of B 3 N 3 in noncovalent interactions
Boron nitrides are very important and are used as lubricants, insulating agents, etc.
Interactions of such systems with small molecules are important. This study examined the …
Interactions of such systems with small molecules are important. This study examined the …
Experimental and DFT Structure Investigation of Pyridine Interaction with Dihalogen Molecules, UV–Visible, Cyclic Voltammetry and Hirshfeld Surface Analysis
R Gara, MO Zouaghi, Y Arfaoui - Chemistry Africa, 2023 - Springer
Different density functional theory (DFT) approaches (CAM-B3LYP, B3LYP, B97-D3, and
M06-2X) were performed to determine the structures and the interaction energies of the …
M06-2X) were performed to determine the structures and the interaction energies of the …
Utilizing the Pyrx Program to Conduct in Silico Screening of Polyphenol Compounds as Potential Inhibitors of the Epidermal Growth Factor Receptor (EGFR) in Mango …
Mango (Mangifera indica) is a tropical plant from Asia with the potential to cure diseases
including colorectal cancer. The research aimed to determine the amount of free energy …
including colorectal cancer. The research aimed to determine the amount of free energy …