Quantum Chemistry
9,662 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 3757-3768 of 9,662
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
Unravelling the reaction kinetics of ethyl propiolate with OH radicals.
Dash MR, Lokesh