Recent advances in computational materials design: methods, applications, algorithms, and informatics.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10471, doi. 10.1007/s10853-022-07316-3
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Works matching IS 00222461 AND DT 2022 AND VI 57 AND IP 23
Results: 22
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A powerful approach to develop nitrogen-doped graphene sheets: theoretical and experimental framework.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10714, doi. 10.1007/s10853-022-07239-z
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3
Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10702, doi. 10.1007/s10853-022-07237-1
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4
Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10780, doi. 10.1007/s10853-022-07195-8
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5
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10677, doi. 10.1007/s10853-022-07186-9
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6
A data-driven machine learning approach to predict the hardenability curve of boron steels and assist alloy design.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10755, doi. 10.1007/s10853-022-07132-9
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7
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10549, doi. 10.1007/s10853-022-07108-9
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8
Delineating the effect of substituent and π-bridge flip on the photophysical properties of pyrene derivatives: answers from DFT/TD-DFT calculations.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10724, doi. 10.1007/s10853-022-07095-x
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9
Multi-scale modeling of solute atom strengthening using 3D discrete dislocation dynamics.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10613, doi. 10.1007/s10853-022-07077-z
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10
Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10517, doi. 10.1007/s10853-022-07073-3
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11
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10627, doi. 10.1007/s10853-022-07069-z
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12
Phase-field approach to simulate BCC-B2 phase separation in the Al<sub>n</sub>CrFe<sub>2</sub>Ni<sub>2</sub> medium-entropy alloy.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10600, doi. 10.1007/s10853-022-07058-2
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13
The numerical research on the effect of ultrasonic field on metallic powders produced by the ultrasonic-assisted electrical discharge process.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10769, doi. 10.1007/s10853-022-07015-z
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14
Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10736, doi. 10.1007/s10853-022-06998-z
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15
Realizing high thermoelectric performance in p-type RbZn<sub>4</sub>P<sub>3</sub> Zintl compound: a first-principles investigation.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10691, doi. 10.1007/s10853-022-06953-y
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16
Review of computational approaches to predict the thermodynamic stability of inorganic solids.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10475, doi. 10.1007/s10853-022-06915-4
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17
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10535, doi. 10.1007/s10853-021-06865-3
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18
Insights into structural difference between sodium polyacrylate PAA and sodium polymethacrylate PMA in salt solutions investigated by molecular simulations.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10569, doi. 10.1007/s10853-021-06836-8
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19
Estimation of fatigue crack initiation in the very high cycle fatigue regime for AA7075-T6 alloy using crystal plasticity finite element method.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10649, doi. 10.1007/s10853-021-06790-5
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20
Strong Zeeman splitting in orbital-hybridized valleytronic interfaces.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10664, doi. 10.1007/s10853-021-06723-2
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21
Phase-field dislocation modeling of cross-slip.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10585, doi. 10.1007/s10853-021-06716-1
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22
The effect of Cr alloying on defect migration at Ni grain boundaries.
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- Journal of Materials Science, 2022, v. 57, n. 23, p. 10499, doi. 10.1007/s10853-021-06590-x
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