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// -->
Latest News for: density functional theory
Edit
Phys Dot Org
23 Dec 2024
This is the case for Koopmans functionals, a promising approach to expand the power of density-functional theory so that it can be used to predict the spectral properties of materials (such as what ...
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The Times of India
23 Dec 2024
This breakthrough shows how we can use its natural properties in cutting-edge technology to tackle some of the world's most pressing health challenges.'The team also used advanced computational ...
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PNAS
05 Dec 2024
By applying quantum electrodynamical density-functional theory, we ...
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Phys Dot Org
17 Oct 2024
While the lab experiments were being performed at Mainz University , the team of Professor Hartmut Löwen at HHU was undertaking theoretical modeling of the density profile based on dynamical density functional theory.
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Phys Dot Org
17 Oct 2024
Prof ... Density functional theory (DFT ) calculations indicated that the Co-Sn synergy in the A-site facilitated the adsorption and electrocatalytic conversion of HMF , therefore transforming MAX phases from structural materials into functional materials.
Edit
Phys Dot Org
17 Oct 2024
Based on this, the research team employed density functional theory (DFT ) calculations to propose the crucial role of goethite in the molecular-scale catalytic synthesis of abiotic carbonaceous matter.
Edit
Phys Dot Org
15 Oct 2024
The research results were published in ACS Applied Electronic Materials ... In this study, researchers explored the electronic properties of (SrIrO3)m/(LaTiO3)1 superlattices using density functional theory ... More information ... DOI . 10.1021/acsaelm.4c01015.
Edit
Phys Dot Org
24 Sep 2024
The researchers examined cholesterol molecules embedded in membranes and compared their observed spectra with those calculated using density functional theory, a method typically used in quantum mechanical calculations.
Edit
Phys Dot Org
24 Sep 2024
The significance of surface protonics in improving ammonia conversion rate was further supported by the experimental and density functional theory calculations carried out by the researchers.
Edit
Phys Dot Org
24 Sep 2024
Theoretical investigations using density functional theory (DFT ) computations further supported these findings, elucidating the most effective OER pathways and the role of Mo in enhancing catalytic activity ... More information ... DOI ... Citation ... ....
Edit
Phys Dot Org
20 Sep 2024
Spintronics uses the spins of electrons to perform logic operations or store information ... iridium) ... The most important finding ... This result is supported not only by experimental data, but also by new calculations using density functional theory ... DOI ... ....
Edit
Phys Dot Org
18 Sep 2024
Scientists calculate and predict electron behaviors of complex systems using density functional theory ... "Since we can see dynamic electron correlation, we no longer need to rely on density functional theory.".
Edit
Phys Dot Org
17 Sep 2024
Kwon and Barteau's team combined the computational methods of density functional theory (DFT ) and kinetic Monte Carlo (kMC) simulations to predict the efficiency and the stability of catalysts under electrochemical reaction conditions.
Edit
Phys Dot Org
16 Sep 2024
Their works were published in Physical Review Letters ... The strategy starts by calculating the charge-transfer states of various configurations of CO molecules at the metal surfaces using constrained density functional theory (CDFT) ... More information.
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