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 3637-3648 of 9,538
Unraveling molecular flexibility in prebiotic chemistry: Tiopronin under the lens of rotational spectroscopy and quantum chemistry.
Uribe L, Mato S, Crisci L, Municio S, Alonso ER, Alonso JL, León I, Barone V
Unraveling On-Resonance Amplification and Reversion of Molecular Optical Chirality Mediated by Plexcitons in Single Nanocavities.
Li D, Li H, Zhang H, Wang L, Wang J, Ni W
Unraveling structure-Toxicity relationships of PFAS: Insights from quantum chemical descriptors and QSAR models.
Cheng Z, Zhou J, Peng X, Xue D, Shen Z, Chen Q, Hu X
Unraveling the Catalytic Promiscuity Mechanism of Triterpene Synthase AaOSC-22030 via Multiscale QM/MM Simulations and Mutagenesis.
Liu C, Liang S, Jiao J, Li B, Jian Y, Chen Y, Wang F, Liang J, Duan L, Zhang F
Unraveling the Charge Rearrangement-Driven Synergistic Mechanism in SiO(2)@Ni-Co/CNTs: The Regulatory Role of Ni-Doping in the Bimetallic Shell.
Chen Q, Li M, Yang Z, Liu Z, Nie Z, Yao C, Ouyang B, Zhao Z, Xu S, Fan B, Li X
Unraveling the Excited State Proton Transfer Mechanism of Salicylamide: A <scp>TD</scp> ‐ <scp>DFT</scp> Study
Xiaohao Jiang, Yinhua Ma, Xuesong Xu, Hongming Yin
Unraveling the Hidden Balance between Quantum Confinement and Structural Modifications in Near-Infrared Fluorescent Carbon Dots.
Madni M, Ullah Z, Jiang H, Roy J, Yan Y, Chen D, Jin Z, Wu X, Lan Y, Wang S, Roy S, Guo B
Unraveling the phototransformation of 2,4,6-tribromophenol: Aqueous mechanisms involving ·OH and the emergence of hydroxylated PBDEs.
Ma J, Zeshan M, Cao R, Xie HB, Geng N, Zhang H, Gao Y, Wu L, Chen J
Unraveling the significance of Raman modes, Gruneisen parameters and phonon lifetimes in the hexagonal allotropes of Silicon and Germanium compounds
Lekshmi S M, Upasana Agrawal, Akarsh Jain, Siddharth Sastri, Suvadip Das
Unraveling the structural features of Dion-Jacobson-type layered perovskite-related material HCa(2)Nb(3)O(10)·1.5H(2)O.
Zhang Z, Kano J, Morita S, Shimokawa H, Osada M
Unravelling the combustion kinetics of N-methyl aniline: decomposition and OH-addition pathways from quantum chemistry and flame speed measurements
Aboli Pingle, Sudarshan Kumar, Neeraj Kumbhakarna
Unusual Diterpenoids from the South China Sea Soft Coral Sarcophyton ehrenbergi.
Yan X, Xia Y, Chen X, Ouyang H, Li T, Zhang W, Lin W, Wu B, Chen X, He S