Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Sulfite activation by Jahn-Teller-driven oxygen vacancies Cu-Mn composite oxide for chlortetracycline degradation
Copper-manganese composite metal oxides (CuMnO y) were prepared by hydrolysis-driven
oxidation-reduction method and used to activate sulfite to degrade chlortetracycline …
oxidation-reduction method and used to activate sulfite to degrade chlortetracycline …
Identification of a tri-iron (III), tri-citrate complex in the xylem sap of iron-deficient tomato resupplied with iron: new insights into plant iron long-distance transport
The identification of Fe transport forms in plant xylem sap is crucial to the understanding of
long-distance Fe transport processes in plants. Previous studies have proposed that Fe may …
long-distance Fe transport processes in plants. Previous studies have proposed that Fe may …
Theoretical study on conformational energies of transition metal complexes
Conformational energies are an important chemical property for which a performance
assessment of theoretical methods is mandatory. Existing benchmark sets are often limited …
assessment of theoretical methods is mandatory. Existing benchmark sets are often limited …
Computational studies of photocatalysis with metal–organic frameworks
Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine
several advantages of homogeneous and heterogeneous catalyses, including stability, post …
several advantages of homogeneous and heterogeneous catalyses, including stability, post …
Graphene oxide enhances the Fenton-like photocatalytic activity of nickel ferrite for degradation of dyes under visible light irradiation
SQ Liu, B **ao, LR Feng, SS Zhou, ZG Chen, CB Liu… - Carbon, 2013 - Elsevier
Graphene oxide (GO) was added to nickel ferrite (NiFe 2 O 4) to yield GO-doped NiFe 2 O 4
(GO–NiFe 2 O 4). The as-prepared GO–NiFe 2 O 4 samples were characterized by powder …
(GO–NiFe 2 O 4). The as-prepared GO–NiFe 2 O 4 samples were characterized by powder …
Asymmetric triplex metallohelices with high and selective activity against cancer cells
Small cationic amphiphilic α-helical peptides are emerging as agents for the treatment of
cancer and infection, but they are costly and display unfavourable pharmacokinetics. Helical …
cancer and infection, but they are costly and display unfavourable pharmacokinetics. Helical …
Comparison of methods to obtain force-field parameters for metal sites
LH Hu, U Ryde - Journal of Chemical Theory and Computation, 2011 - ACS Publications
We have critically examined and compared various ways to obtain standard harmonic
molecular mechanics (MM) force-field parameters for metal sites in proteins, using the 12 …
molecular mechanics (MM) force-field parameters for metal sites in proteins, using the 12 …
Sensitive and selective electrochemical detection of epirubicin as anticancer drug based on nickel ferrite decorated with gold nanoparticles
M Mehmandoust, N Erk, C Karaman, F Karimi… - Micromachines, 2021 - mdpi.com
The accurate and precise monitoring of epirubicin (EPR), one of the most widely used
anticancer drugs, is significant for human and environmental health. In this context, we …
anticancer drugs, is significant for human and environmental health. In this context, we …