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 661-672 of 9,538
Computational carrier dynamics across heterojunction interface between hole injection and transport layers in quantum-dot light-emitting diodes.
Jung SM, Kim Y, Jo JW, Thelen DM, Mlejnek M, Zhang C, Kim JM
Computational design of ESIPT-based molecular photoswitches: Electronic structure and quantum transport properties of salicylideneaniline derivatives
Pengcheng Zhang, Wenjie Shi, Songfang Han, Zhendong Li, Yubing Si
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 Actinonin@Cucurbit[8]uril supramolecular complexes for colorectal cancer therapy.
Mostefai N, Cherif FY, Ouici HB, Brahim H, Guendouzi A, Belkhiri L, Mostefa B, Guendouzi A, Alqahtani T, Sindi ER, Chakrabarty B, Zaki MEA
Computational Study of the Effect of the Phosphorus Atom on the Doping of Graphene Quantum Dots for Mercury Removal
Joaquín Alejandro Hernández Fernández, Rafael Gonzalez-Cuello, Rodrigo Ortega-Toro
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