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Mining the right transition metals in a vast chemical space

MIT's Kulik Lab has designed better ways of discovering and designing novel, environmentally benign, and energy-efficient materials for energy applications in a vast chemical space where molecular combinations that offer remarkable optical, conductive, magnetic, and heat transfer properties await discovery. ....

Heatherj Kulik , Chemical Engineering , Chenru Duan Phd , Nature Computational Science , Mit Chemical Engineering , Ulik Lab , Heatherj Kulik , Chenru Duan , Hemical Discovery , Ransition Metal Chromophore , Density Functional Theory , Transition Metal Complexes , Multi Objective Optimization ,

"Computational insights into the energy storage of ultraporous MOFs NU-" by Peng Gao, Jun Zhang et al.

In 2020, Chen et al. reported the synthesis of a series of promising metal–organic frameworks (MOFs) based on Al/Fe trinuclear clusters, known as NU-1501-M (M = Al or Fe). Both the gravimetric and volumetric Brunauer-Emmett-Teller (BET) areas of this novel structure are in an ideal range, making it highly promising for hydrogen storage. However, the physical chemistry of its adsorption processes has not been investigated. In this work, we applied grand canonical Monte Carlo (GCMC), density functional theory (DFT), and ab initio molecular dynamics (AIMD) to study their adsorption behaviours in details. These simulations suggest that the balance between the chemical porosity and the electronic structure is critical in determining the quality of the designed MOFs materials in deliverable energy storage. Moreover, theoretical predictions reveal the possible protonization of oxygen atoms from M trinuclear nodes by hydrogen molecules. To protect MOFs from being protonized, we proposed to e ....

Monte Carlo , Al Fe , Ab Initio Molecular Dynamics , Density Functional Theory , Hydrogen Storage , Metal Organic Frameworks ,

Is AI the Solution to Finding Clean Energy Materials Quickly?

Only a few known inorganic crystals have been computationally predicted or theoretically proven thus far. Researchers have presented a way for using artificial intelligence to find novel and highly efficient materials for sustainable energy technologies. ....

Alex Voznyy , Dylan Toombs , University Of Toronto , Solution To Finding Clean Energy Materials , Finding Clean Energy Materials , Density Functional Theory , Can Machine Learning , Materials Project ,

"Suppression of extra carriers for enhanced intrinsic piezoelectric pro" by Sang A. Han, Janghyuk Moon et al.

We study the piezoelectric behavior of metal-doped monolayer MoS2. Its three-dimensional charge density, work function (WF), and piezoresponse with various metal dopants are theoretically predicted based on density functional theory, and the real-time piezoelectric power of these samples is experimentally verified. Selected p-type metal dopants (Au, Ag, Pd, Pt, and Al) increase the WF of monolayer MoS2, affecting electron emission from the MoS2 surface. The reason is that p-type metal dopants suppress excess electrons and prevent screening effects. A nanogenerator constructed from Au-doped monolayer MoS2 has been used to explore the possibility of a practical device. ....

Density Functional Theory , Metal Doping , Molybdenum Disulfide ,

Quantum Dots Reveal Spin Transport Properties of DNA Sensors

Scientists have recently used iron (Fe) quantum dots (QD) electrodes to determine the spin transport properties and quantum scattering transmission characteristics of DNA sensors at room temperature. ....

Dey Roy , Fe Qds , Quantum Dots Reveal Spin Transport Properties , Development Of The Organo , Dots Reveal Spin Transport Properties , Materials Today , Magneto Tunnel Junctions , Organo Metallic Junction Using , Transport Properties , Non Equilibrium Green , Density Functional Theory , Tunneling Organo Metallic Contact Resistance ,