Results 251 to 260 of about 458,655 (311)

Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling. [PDF]

J Chem Theory Comput
Omist A, Casanova D.
europepmc   +1 more source

Durable Physically Mixed Microporous and Mesoporous MOFs/Nanofiber Aerogel 3D Composites for Effective Toxic Gas Capture and Organophosphonate Detoxification

Advanced Functional Materials, EarlyView.
Ultralight 3D nanofibrous aerogels embedded with metal‐organic frameworks effectively capture and neutralize toxic gases and organophosphonates. Incorporating mesoporous UiO‐66‐NH2 and HKUST‐1 into PAN/PVP fibers enables high MOF loading while maintaining mechanical strength and structural stability.
Mai O. Abdelmigeed, Muhammed Ziauddin Ahmad Ebrahim, John J. Mahle, Brandon B. Blount, Gregory W. Peterson, Saad A. Khan, Gregory N. Parsons   +6 more
wiley   +1 more source

Fluxional Halogen Bonds Versus Interlayer Stacking - Theory Meets Experiment. [PDF]

Chemistry
Gao CY, Schmidt A, Wang R, Strohmann C, Englert U, Li SD.   +5 more
europepmc   +1 more source

Magnetic and Structural Response Tuned by Coexisting Mn Concentration‐Dependent Phases in MnBi2Te4 Thin Film Grown on GaAs(001) by Molecular Beam Epitaxy

Advanced Functional Materials, EarlyView.
The study explores structural and magnetic properties of one of the most recent topological quantum materials (MnBi2Te4). The Mn‐poor structure leads to stacking faults (quintuple layer ‐ QL of Bi2Te3 formation instead of a septuple layer ‐ SL of MnBi2Te4), resulting in a coexistence between weak antiferromagnetism and ferromagnetism.
Wesley F. Inoch, Sergio L. A. Mello, Gilberto Rodrigues‐Junior, Sukarno O. Ferreira, Marcelo M. Sant'Anna, Benjamin R. Salles, Mateus T. Souza, Sérgio L. Morelhão, Maybi F. Sampaio, Bráulio S. Archanjo, Leonarde N. Rodrigues   +10 more
wiley   +1 more source

The Electronic Structure of Planar Rhombic Co₂O₂. [PDF]

J Phys Chem A
Du D, Xiao N, Li X, Dimitrova M, Sundholm D, Xiong XG.   +5 more
europepmc   +1 more source

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators. [PDF]

J Chem Theory Comput
Pedersen J, Sannes BS, Høyvik IM.
europepmc   +1 more source

Modern Quantum Chemistry Methodology for Predicting ³¹P Nuclear Magnetic Resonance Chemical Shifts. [PDF]

Int J Mol Sci
Rusakova IL, Rusakov YY.
europepmc   +1 more source

Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study. [PDF]

Materials (Basel)
Ayad A, Harrou A, El Himri A, Benali M, Dira A, Aparicio S, Gutiérrez A, Soldera A, Gharibi E.   +8 more
europepmc   +1 more source

A dispersion-corrected DFT calculation on the drug delivery of Bezafibrate using pectin biopolymer. [PDF]

Sci Rep
Madadi Mahani N.
europepmc   +1 more source