Results 51 to 60 of about 305,085 (308)
Electrochemical Deposition of Copper on Epitaxial Graphene
Applied Sciences, 2020 Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics.
Ivan Shtepliuk +2 more
doaj +1 more source
The physics of single-side fluorination of graphene: DFT and DFT + U studies [PDF]
Carbon, 2019 Abstract We present density functional theory (DFT) calculations of the electronic and magnetic properties of fluorine adatoms on a single side of a graphene monolayer. By extrapolating the results, the binding energy of a single fluorine adatom on graphene in the dilute limit is calculated.
Marsusi, F. +2 more
openaire +1 more source
Advanced Engineering Materials, EarlyView.In situ synchrotron high‐energy X‐ray diffraction reveals the real‐time high‐temperature phase evolution of a ternary V‐9Si‐6.5B alloy. The study uncovers a kinetically delayed V5SiB2 → V8SiB4 transformation governed by massive structural and chemical barriers.
Zahra Sabeti +4 more
wiley +1 more source
Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method [PDF]
We describe a procedure for the calculation of quasi-diabatic states within the recently introduced DFT/MRCI(2) framework [J. Chem. Phys., 157, 164103 (2022)]. Based on an effective Hamiltonian formalism, the proposed procedure, which we term QD-DFT/MRCI(
Simon, Neville, Michael, Schuurman
core +2 more sources
CONFPASS: fast DFT re-optimizations of structures from conformation searches [PDF]
, 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
Elastic Properties and Thermal Expansion Behavior of a Polycrystalline VMnFeCoNi High‐Entropy Alloy
Advanced Engineering Materials, EarlyView.The high‐entropy alloy (HEA) V20Mn20Fe20Co20Ni20 (composition in at.%) can be made single‐phase face‐centered cubic (FCC) when annealed above 1338 K followed by water quenching. In this state, the alloy exhibits the greatest strength‐ductility combination of any quinary single‐phase FCC HEA.
Guillaume Laplanche +3 more
wiley +1 more source
DFT-Assisted Design of D–A Conjugated Polymers for Photocatalytic Reduction of Carbon Dioxide
, 2022 Renewable-energy-driven CO2 transformation to chemicals and fuels is promising but still challenging. Herein, with the help of a density functional theory (DFT) analysis of molecular orbital energies, a series of electron donor–acceptor (D–A) conjugated ...
Fengtao Zhang (1537132) +6 more
core +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
Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy
Advanced Engineering Materials, EarlyView.Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang +6 more
wiley +1 more source
, 2016 DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl ...
Alessandro Ponti (1573573) +1 more
core +1 more source