Methods for Materials Discovery I
Thursday, June 1, 2023
P - Computations for materials – discovery, design and the role of data
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P11
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10:00 AM
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12:00 PM
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Methods for Materials Discovery I
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Londres 2 (Ground floor)
P - Computations for materials – discovery, design and the role of data
10:00 AM
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224
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Fully Quantum (Bio)Molecular Simulations: Dream or Reality?
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A.
Alexandre
TKATCHENKO (Esch-Sur-Alzette)
10:30 AM
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1204
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Thermodynamic Origin of nuclei formation, unimodal size distribution, and its temperature-dependent shape transition
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J.
Jaeyoung
SUNG (Seoul)
10:45 AM
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1780
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3d kMC modelling of Cu on Cu(001) homoepitaxy under GLAD growth conditions: ripple's formation and their orientation transition
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F.
Florin
NITA (Poitiers)
11:00 AM
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1953
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Ab-initio high-throughput screening for magnetic MAX phases
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A.
Ali Muhammad
MALIK (Darmstadt)
11:15 AM
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2627
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Strutural and energetic studies of boronic-acid-functionalized polyaniline (B@Pani) monomers and dimers using Density Functional Theory approach
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M.
Michele A.
SALVADOR (Modena)
11:30 AM
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2056
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Combining Theoretical Approaches in Understanding Defect Chemistry and Ionisation Potential of CeO2
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X.
Xingfan
ZHANG (London)
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