First-Principles Study on the Adsorption Mechanism of Oxygen on UN(100), (110), and (111) Surfaces. [PDF]
Materials (Basel)Zhang T +7 more
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First-Principles Study of Magnesium-Induced Phase Stabilization in Gallium Oxide Polymorphs. [PDF]
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Adsorption and Catalytic Debromination of 2,6-Dibromophenol on Ni(111): A First-Principles Mechanistic Study. [PDF]
J Phys Chem C Nanomater InterfacesAuvinen P +5 more
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Integrating First-Principles Modeling with Explainable Machine Learning for Non-Isothermal Chromatography. [PDF]
ACS OmegaBilal M, Haq S, Asif M, Alhartomi AM.
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First Principles Rovibronic Absorption Spectra of HF Molecule. [PDF]
J Comput ChemAbu El Kher N +5 more
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Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3. [PDF]
J Am Chem SocQiao L, Pela RR, Draxl C.
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Predicting Core-Level X-ray Photoemission Spectra of Oxide Surfaces from First-Principles─A Case Study for SnO2. [PDF]
J Am Chem SocCai W +4 more
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Cooperative stabilization mechanism and electrostatic evolution in the zero dimensional arsenolite cluster aggregates: a first principles investigation. [PDF]
RSC AdvAli B +6 more
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Effect of External Electric Fields on Defective AlN/Graphene Heterobilayer: A First-Principles Study. [PDF]
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