Results 71 to 80 of about 259,778 (317)
ALKALI METAL DOPED FULLERENE AS HYDROGEN STORAGE: A DFT STUDY [PDF]
Journal of Sustainable Energy, 2021 Fossil fuels are limited and unsafe for environment due to carbon emission. To minimize the dependence on fossil fuel hydrogen has been accepted as a supreme energy carrier.
SK. DAS +4 more
doaj
The PRIMA Thesaurus for Materials Science and Engineering
Advanced Engineering Materials, EarlyView.The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa +8 more
wiley +1 more source
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.Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari +5 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 +1 more source
, 2023 These files are the atomic coordinates of Ir/NPG or Ir/NG structures.
Hao Cao (16454793)
core +1 more source
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
Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion
Advanced Engineering Materials, EarlyView.Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello +7 more
wiley +1 more source
DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters [PDF]
, 2019 The Mexican enhanced genetic algorithm has been used to study the structural and energetic properties of Pd, Ni, and Ni–Pd nanocluster structures with 3–10 atoms.
Alejandra Granja-DelRío (6817109) +2 more
core +1 more source