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Predicting superconducting transition temperature through advanced machine learning and innovative feature engineering |
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Benchmarking density functional theory on the prediction of antiferromagnetic transition temperatures |
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A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations |
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Novel first-principles insights into graphene fluorination |
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ESpinS: A program for classical Monte-Carlo simulations of spin systems |
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Machine learning for compositional disorder: A comparison between different descriptors and machine learning frameworks |
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Band structure engineering in gallium sulfide nanostructures |
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Ab-initio search for efficient red thermally activated delayed fluorescence molecules for organic light emitting diodes |
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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Devil's staircase transition of the electronic structures in CeSb |
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Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9 |
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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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Crossover between tricritical and Lifshitz points in pyrochlore FeF3 |
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Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6 |
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 |
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 |
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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اثر اندازه بر طيف اپتيكي نانو مولكول هاي رنگدانه اي كومارين با استفاده از رهيافت هاي تابعي چگالي تنگابست وابسته به زمان و تابعي چگالي وابسته به زمان فوق سريع |
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