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Predicting superconducting transition temperature through advanced machine learning and innovative feature engineering
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10.1038/s41598-024-54440-y |
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Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study
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10.1016/j.physb.2023.415603 |
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Benchmarking density functional theory on the prediction of antiferromagnetic transition temperatures
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10.1103/PhysRevB.108.144413 |
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A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations
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10.1088/2516-1075/acbff8 |
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Novel first-principles insights into graphene fluorination
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10.1063/5.0091279 |
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Machine learning for compositional disorder: A comparison between different descriptors and machine learning frameworks
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10.1016/j.commatsci.2022.111284 |
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ESpinS: A program for classical Monte-Carlo simulations of spin systems
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10.1016/j.commatsci.2021.110947 |
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Band structure engineering in gallium sulfide nanostructures
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10.1007/s00339-020-04184-z |
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Ab-initio search for efficient red thermally activated delayed fluorescence molecules for organic light emitting diodes
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10.1016/j.saa.2020.118952 |
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Ab initio determination of the magnetic ground state of pyrochlore Y2Mn2O7
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10.1103/PhysRevB.102.125105 |
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Devil's staircase transition of the electronic structures in CeSb
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10.1038/s41467-020-16707-6 |
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Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9
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10.1103/PhysRevB.100.134408 |
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Effects of strain on electronic and magnetic properties of Co/WS2 nanolayer: A density functional and Monte Carlo study
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10.1103/PhysRevB.100.085423 |
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Crossover between tricritical and Lifshitz points in pyrochlore FeF3
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10.1103/PhysRevB.100.054441 |
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Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6
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10.1103/PhysRevB.99.104411 |
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New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Si n , n = 8-80
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10.1063/1.5037159 |
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Origin of magnetic frustration in Bi3Mn4O12(NO3)
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Calculated structural and electronic interactions of the nano dye molecule Ru(4 4COOH2 2bpy) 2 (NCS) 2 (N3) with a iodide/triiodide redox shuttle
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10.1016/j.cap.2017.04.013 |
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Calculated structural and electronic interactions of the nano dye molecule Ru(4 4 -COOH - 2 2 - bpy)2(NCS)2( N3) with a iodide/triiodide redox shuttle
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Stable isomers and electronic vibrational and optical properties of WS2 nano-clusters A first-principles study
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10.1063/1.4968038 |
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