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Machine Learning Prediction of Optical Band Gap in In-Se Chalcogenide Thin Films

Madhvi Bhardwaj ,Lakshay Dhiman ,Rita Sharma

Abstract

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Machine Learning-Driven Prediction of Radiation Shielding Performance of Aerospace Materials for Deep Space Missions

Saadi Turied Kurdi ,Luttfi A. Al-Haddad

Abstract

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The theoretical study and prediction for chemical reactivity of carboxymethyl and succinic acid amylose grafted tanatril drug, a DFT study

M. M. Merza ,S.N.Mohsin

Abstract

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Prediction of isolated and thermal point defects in B2 aluminium-based crystalline compounds of transition metals AlTM (TM = Ru, Ir, Os and Rh)

A. Kerboub ,H. Louafi ,B. Zaidi ,E. Belbacha

Abstract

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First-principles predictions: exploring semiconductor properties of BeXAs2 (X=Ge and Sn) for photovoltaic applications

Y. Megdoud ,L. Tairi ,Y. Benkrima ,R. Meneceur ,A. Lakel ,S. Ghemid ,H. Meradji ,F. Baira

Abstract

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Quantitative prediction model for affinity of drug-target interactions based on molecular vibrations and overall system of ligand-receptor

Z. H. Zheng ,Y. K. Liu ,Y. Pei ,J. Zhang ,Z. W. Wang ,H. Y. Wei ,Z. G. Wu ,J. W. Li

Abstract

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Structural, elastic, optical and thermodynamic properties of CdGeP2 from theoretical prediction

S. R. Zhang ,Z. J. Zhu ,H. J. Hou ,L. H. Xie

Abstract

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