Quantum Chemistry
8,661 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 493-504 of 8,661
Computation of Partial Auger Decay Widths from Complex-Valued Equation-of-Motion Coupled-Cluster Energies.
Matz F, Gkogkos A, Jagau TC
Computational and Spectroscopic Insights Into the Rice Bran Derived Glu‐Gln‐Arg‐Pro‐Arg Pentapeptide as an Anticancer Agent: A <scp>DFT</scp> , Molecular Docking, and Molecular Dynamics Study
Gozde Yilmaz, Sefa Celik, Aysen E. Ozel, Sevim Akyuz
Computational assessment of the antioxidant activity of maculosin: a theoretical approach.
Trang HTT, Thuy PT, Ha NX
Computational dual-loop frameworks bridging single-enzyme design and cascade tunnel network engineering for next-generation biosynthetic systems.
Li Y, Du G, Chen J, Lv X, Liu L
Computational exploration of quercetin derivatives from Azadirachta indica leaf as threonine tyrosine kinase inhibitors for potential lung and pancreatic cancer treatment.
Al Imran AQM, Sarker S, Priya SN, Hossain MR, Al Ashik SA
Computational Insights into How Cationic Residue Length Tunes Antibacterial Activity in Ultrashort Histidine-Based Lipopeptides.
Salas RL, Nellas RB, Sabido PMG
Computational Modeling of Sequential Dependencies in Mother-Child Social Interaction and Associations to Empathic Responses.
Nunez E, Minagawa Y, Hirokawa M, Yamamoto E, Hakuno Y, Suzuki K
Computational progress of designing single-atom alloy catalysts for methane activation.
Zhou C, Zhao Q
Computational Redesign of a Urethanase for Efficient Polyurethane Depolymerization
Mingna Zheng, Jiawei Liu, Xiao Zhu, Jinfeng Chen, Qingzhu Zhang, Wei Wang, Thomas Bayer, Uwe T. Bornscheuer, Ren Wei, Weiliang Dong, Yanwei Li
Computational spectroscopy using MULTIMODE and machine-learned potentials.
Qu C, Allison TC, Houston PL, Conte R, Nandi A, Bowman JM
Computational study of the kinetics and mechanism of radical polymerization of acrylic acid and derivatives in organic solvents.
Bay MV, Linh PTT, Tram TLB, Hoa NT, Mechler A, Vo QV
Computing the free energy of quantum Coulomb gases and molecules via quantum Gibbs sampling
Simon Becker, Cambyse Rouzé, Robert Salzmann