Results 81 to 90 of about 305,413 (295)
The spin gap in malachite Cu2(OH)2CO3 and its evolution under pressure
, 2013 We report on the microscopic magnetic modeling of the spin-1/2 copper mineral malachite at ambient and elevated pressures. Despite the layered crystal structure of this mineral, the ambient-pressure susceptibility and magnetization data can be well ...
Janson, Oleg +3 more
core +1 more source
DFT Approach to the Calculation of Mössbauer Isomer Shifts [PDF]
Journal of Chemical Theory and Computation, 2008 With the help of a recently suggested computational scheme [J. Chem. Phys. 2007, 127, 084101], Mössbauer isomer shifts are calculated within the context of density functional theory, for a series of iron containing compounds. The influence of the choice of a density functional and of the truncation of a basis set on the results of calculations is ...
Kurian, Reshmi, Filatov, Michael
openaire +3 more sources
Selective Benzene Capture by Metal‐Organic Frameworks
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han +4 more
wiley +1 more source
Au@Pt Dendrimer Encapsulated Nanoparticles As Model Electrocatalysts for Comparison of Experiment and Theory [PDF]
, 2012 In this paper we report the electrochemical synthesis of core@shell dendrimer-encapsulated nanoparticles (DENs) consisting of cores containing 147 Au atoms (Au-147) and Pt shells having similar to 54 or similar to 102 atoms (Au-147@Pt-n (n = 54 or 102)).
Crooks, Richard M. +3 more
core +1 more source
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source
CO2@C84: DFT Calculations of Structure and Energetics
InorganicsEncapsulations of carbon dioxide into D2(22)-C84 and D2d(23)-C84 fullerenes are evaluated. The encapsulation energy is computed with the DFT M06-2X/6-31+G* approach corrected for the basis set superposition error evaluated by the counterpoise method. The
Zdeněk Slanina +4 more
doaj +1 more source
Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory
Applied Sciences, 2020 First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy.
Alexander Landa +2 more
doaj +1 more source
, 2018 Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations.
Chen, Maodu +10 more
core +1 more source
Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces [PDF]
The Journal of Physical Chemistry C, 2018 A noncollinear relativistic PBEsol+U study of the low-index actinide dioxides (AnO2, An = U, Np, Pu) surfaces has been conducted. The surface properties of the AnO2 have been investigated and the importance of the reorientation of magnetic vectors relative to the plane of the surface is highlighted.
James T. Pegg +4 more
openaire +3 more sources