Results 61 to 70 of about 258,611 (317)
An Overview of the Adaptive Robust DFT [PDF]
EURASIP Journal on Advances in Signal Processing, 2010 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Alexey A. Roenko +2 more
openaire +4 more sources
, 2016 DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl ...
Alessandro Ponti (1573573) +1 more
core +1 more source
Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]
, 2015 Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik +9 more
core +1 more source
, 2023 Nanoporous materials such as metal–organic frameworks (MOFs) have been extensively studied for their potential for adsorption and separation applications. In this respect, grand canonical Monte Carlo (GCMC) simulations have become a well-established tool
Ruben Goeminne +7 more
core +1 more source
Ferroelectricity in Antiferromagnetic Wurtzite Nitrides
Advanced Functional Materials, EarlyView.We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa +3 more
wiley +1 more source
Acta Chimica Slovenica, 2021 Development of synthetic procedures for the preparation of 1,3,4-oxadiazole derivatives has always been in the interest of researchers as a result of their widespread biological activities. In this study, an ultrasound-assisted procedure was proposed for
Hamid Beyzaei +4 more
doaj +1 more source
Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework
Advanced Functional Materials, EarlyView.The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu +13 more
wiley +1 more source
, 2001 Photolyses of 2-nitrobenzyl methyl ether and 2-nitrotoluene with 254 nm light have been investigated in Ar and N2 matrices at 12 K, and have been found to give o-quinonoid aci-nitro species as the primary photoproducts, along with other products.
Kiszka, Mariusz +3 more
core +1 more source
CONFPASS: fast DFT re-optimizations of structures from conformation searches
, 2023 CONFPASS (Conformer Prioritizations & Analysis for DFT re-optimisations) has been developed to extract dihedral angle descriptors from conformational searching outputs, perform clustering and return a priority list for DFT re-optimisations.
Ching Ching, Lam, Jonathan M., Goodman
core +1 more source
Role of Intrinsic Electron Trapping in Negative Charging of Amorphous Alumina
Advanced Functional Materials, EarlyView.Intrinsic electron trapping in amorphous Al2O3 is examined using hybrid‐DFT models spanning a wide density range. Both spontaneous and thermally activated trapping are identified, with pronounced spontaneous localization in dense, partly crystallized structures.
Jack W. Strand +5 more
wiley +1 more source