Quantum Chemistry
3,656 papers from PubMed
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 2269-2280 of 3,656
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 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 reaction kinetics of ethyl propiolate with OH radicals.
Dash MR, Lokesh
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
Unveiling field-induced single-ion magnetism in pentacoordinate and heptacoordinate cobalt(II), dysprosium(III) and terbium(III) complexes with a tridentate bis(benzimidazole)pyridine ligand.
Malinová N, Pavlik J, Kotrle K, Nemec I, Dubaj T, Brachňaková B, Ruben M, Šalitroš I
Unveiling n → π* interactions: convergence of quantum crystallography and computational insights.
Polo A, García-Orduña P, Echeverría J, Sanz Miguel PJ
Unveiling the Antifouling Mechanism of Polyester and Polyamide Membranes against Alginate Fouling via Molecular Dynamics Simulations.
Tian W, Yu C, Gong L, Zhou Y
Unveiling the binding mechanism of orexin 2 receptor antagonists with computational chemistry.
de Souza Sena CP, de Albuquerque PC, Fulco UL, de Oliveira JIN, Vieira DS
Unveiling the Effect of Interfacial Structure on Hot Carrier Dynamics in Ag/ZnS Heterostructures through Interface Engineering.
Ge F, Wei Z, Bao X, Ji Q, Zhang W, Wang Y, Jiang Y, Li A, Ju MG, Liu X, Tian Y, Wu XJ
Unveiling the influence of 3d transition metal (Sc-Zn) doping on quantum capacitance and surface charge storage in bare nano cages (Al(12)N(12), Al(12)P(12), B(12)N(12), and B(12)P(12)) - a first principles simulation study.
Subramani D, Arumugam D, Muralidharan A, Beena SP, Ramasamy S
Unveiling the molecular interactions of flavonoid derivatives as human aldose reductase inhibitors: a detailed DFT-based per-residue interaction energy mapping.
İş YS
Unveiling the plasmonic electron origin: dual vacancies synergy in an S-scheme Cu(7)S(4)@ZnIn(2)S(4) heterojunction boosting hot electron flow for photothermal H(2) evolution.
Wu M, Chu B, Hu B, Zhang J, Yang W, Tian M