Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics by Moldir Issanova, Nasriddin Djienbekov, Tlekkabul Ramazanov, Gaukhar Omiraliyeva, Sandugash Kodanova, Akmaral Kenzhebekova

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Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study by Changhong Yao, Meijiao Wang, Lianzhen Cao

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Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin by Zhuang Miao, Zhipeng Li, Xing Teng, Han Wang, Yingying Zhou, Yixin Qiu, Changming Li, Chunyu Liu, Yong Tan

Subjects: “…density functional theory…”
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Structure–Function Relationship of Novel Tetrakis (Mercapto-Terphenyl)Benzene Cobalt (II) Phthalocyanines: Synthesis and Computational Evaluation by Sevil Sener, Nursel Acar-Selcuki

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Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study by Beenish Bashir, Andre Z. Clayborne

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Applications of density functional theory to corrosion and corrosion prevention of metals: A review by Dihao Chen, Wenjie Zhou, Yucheng Ji, Chaofang Dong

Subjects: “…density functional theory…”
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APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

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Theoretical and Experimental Study of the Chemical Modification of Poly(epichlorohydrin) by Grafting Menthol by Ratiba Hadjadj Aoul, Abdelghani Adda, Fatima Zohra Sebba, Fathallah Bousta

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Absorption spectra of Nitrazine Yellow indicator. Experimental data and quantum chemical evaluations by Inna Khristenko, Volodymyr Ivanov

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A DFT study on the interaction of alprazolam with fullerene (C20) by Mohammad Reza Jalali Sarvestani, Soma Majedi

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A Density Functional Theory Study of Raman Modes of Hydrogenated Cadmium Sulphide Nanoparticles by Abdul Majid, Raees Ahmad, Azeem Nabi, Abdul Shakoor, Najmul Hassan

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The Best DFT Functional Is the Ensemble of Functionals by Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral

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Enhancing hydrogen evolution reaction using transition metal atoms on 6,6,12-graphyne: A DFT study by Motaghi Fatemeh, Mohammadi-Manesh Hossein

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Visualizing lone pairs and quantifying their bonding in solids with tight-binding Wannier models from first principles by Emily G Ward, Alexandru B Georgescu

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Quantum Chemical Determination of Molecular Dye Candidates for Non-Invasive Bioimaging by Remy R. Cron, Jordan South, Ryan C. Fortenberry

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Photocatalytic properties of SrTiO₃ – Impact of (Co-)doping with Sc, Cr, Co, Ir and La by Azeem Ghulam Nabi, Maryam Hayat, Shahbaz Khan, Salman Nazir, Akhtar Hussain, Aman-ur-Rehman, Gregory A. Chass, Devis Di Tommaso

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Revealing the different metallurgical resistance of pristine and defective graphene to titanium by studying the wetting behavior of Ag-Cu-Ti eutectic alloy at a moderate temperatur... by Mengying Yang, Hassaan Ahmad Butt, Yangju Feng, Dmitry Krasnikov, Yucheng Lei, Albert G. Nasibulin, Yaotian Yan, Junlei Qi, Zeyu Wang

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Applications of density functional theory and machine learning in nanomaterials: A review by Nangamso Nathaniel Nyangiwe

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Mechanistic investigation of CO2 hydrogenation to methanol on W-doped Cu surfaces by Hamideh Khodabandeh, Ali Nakhaei Pour, Ali Mohammadi

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Exploring Quantum Capacitance and Adsorption Energy of Alkali Metal on NiO Using First‐Principles DFT Calculations by Sandesh V. Gaikwad, Pushpinder G. Bhatia, Digambar M. Sapkal, Deepak P. Dubal, Gaurav M. Lohar

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