Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron–phonon coupling by Xue Ma, Marco Di Gennaro, Matteo Giantomassi, Matthieu J Verstraete, Bin Xu

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First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 by Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle

Subjects: “…density functional theory…”
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Structural, electronic and magnetic properties of Fe2TiP full-Heusler compound: A first-principles study by Reza Sarhaddi

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Theoretical Advances in MBenes for Hydrogen Evolution Electrocatalysis by Yanwei Wang, Qi Jia, Ge Gao, Ying Zhang, Lei Zhang, Shun Lu, Ling Fang

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First-principles insights into thermoelectric behavior of XNiAs (X = Sc, Y) half-Heusler compounds by Ashesh Giri, Prakash Khatri, Hari Krishna Neupane, Narayan Prasad Adhikari

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Effect of arsenic doping on structural and electronic properties of MoSe2 monolayer: an ab initio study by B. Bradji, M. L. Benkhedir

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Specifics of Al substitution into boron carbide: A DFT study by Oleksandr Vasiliev, Vladyslav Bilyi

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Combining first principles and machine learning for rapid assessment response of WO3 based gas sensors by Ran Zhang, Guo Chen, Shasha Gao, Lu Chen, Yongchao Cheng, Xiuquan Gu, Yue Wang

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Mechanistic Study of Atomic Oxygen Erosion on Polyimide Under Electric Fields: A Molecular Dynamics and Density Functional Theory Approach by Shengrui Zhou, Li Zhang, Liang Zou, Bilal Iqbal Ayubi, Yiwei Wang

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Monolayer and bilayer BP as efficient optoelectronic materials in visible and ultraviolet regions by Somayeh Behzad

Subjects: “…Density functional theory…”
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Carbon nanotubes at bilayer in-plane graphene/hBN with interlayer twist angles abnormally enhance its interlayer stress transfer by Lei Fan

Subjects: “…Density functional theory…”
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Analysis of major cannabinoids using Raman microscopy, density functional theory, chemometrics and a novel artificial intelligence approach by Jose Grijalva, Ting-Yu Huang, Jorn Yu, Patrick Buzzini, Darren Williams, J. Tyler Davidson, Geraldine Monjardez

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Hydrogen Adsorption on Solid and Liquid Surfaces of Ga–Sn and Ga–In by Charlie Ruffman, Samuel R. B. Case, Tom Grayson, Nicola Gaston

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DFT Approach for Predicting ¹³C NMR Shifts of Atoms Directly Coordinated to Pt: Scopes and Limitations by Svetlana A. Kondrashova, Shamil K. Latypov

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INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE by Ferhat Demiray, Mehmet Dinçer Erbaş

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Platinum Compound on Gold–Magnesia Hybrid Structure: A Theoretical Investigation on Adsorption, Hydrolysis, and Interaction with DNA Purine Bases by Zhenjun Song, Mingyue Liu, Aiguo Zhong, Meiding Yang, Zhicai He, Wenmin Wang, Hongdao Li

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Thermo-chemical environment-dependent vacancy formation in Fe2WO6: A DFT study by Kyuwan Seo, Dongkyu Lee, Sungwoo Lee

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A Structure and Magnetism Study of {Mn^II₃Mn^IVLn^III₃} Coordination Complexes with Ln = Dy, Yb by Victoria Mazalova, Tatiana Asanova, Igor Asanov, Petra Fromme

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Systematic investigation of structural, magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Hf2VZ (Z = Ga, In, Tl) inverse Heusler alloy for sp... by Shruti Sharma, Dinesh C. Gupta

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A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses by Konstantinos P. Zois, Demeter Tzeli

Subjects: “…density functional theory…”
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