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

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

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Exploration of the effect of ultrasound treatment on starch-theanine-EGCG complexes based on multi-scale structure and prediction of the interaction by density functional theory ca... by Zongwei Hao, Huijun Sun, Xinran Liu, Yixuan Xu, Jiameng Wang, Hui Xu, Zhongyun Zhao, Zongjun Wu, Mingming Zheng, Yibin Zhou, Zhenyu Yu

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A three-ranged Gogny-HFB nuclear mass model suited for astrophysical applications by L. Batail, S. Goriely, S. Péru, S. Hilaire, D. Davesne, A. Pastore

Subjects: “…Nuclear density functional theory…”
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Can Implicit Solvation Methods Capture Temperature Effects on the Infrared Features of Astrophysical Ices? by Daniel A. B. Oliveira, Víctor S. A. Bonfim, Felipe Fantuzzi, Sergio Pilling

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A first-principles density functional theory study on the piezocatalytic activity of tetragonal perovskite PbTiO3 by Xinyi Sun, Xinyi Sun, Xinyi Sun, Xiangyu Zhu, Xiangyu Zhu, Xiangyu Zhu, Erjun Kan, Erjun Kan, Erjun Kan, Cheng Zhan, Cheng Zhan, Cheng Zhan

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Electronic properties of quasi two-dimensional transition metals chalcogenides with low-dimensional magnetism by M. S. Baranava, P. A. Praskurava

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The Sensing Selectivity of Gas Sensors Based on Different Sn-Doped Indium Oxide Films by Haoran Sheng, Haoyu Li, Yujie Huang, Bochao Zhang, Jiarui Liang, Xinze Zhou, Yuan Tian, Qiang Li

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First-Principles Study of Optical Aspects of Penta-Graphene and T-Carbon under External Stress and Hydrostatic Pressure by Hamidreza Alborznia

Subjects: “…density functional theory (dft)…”
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Charge transfer complexes: a review survey by Vahideh Hadigheh Rezvan

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The Correlation Factors and Mechanisms of Diffusion for P and S in the Cu Single Crystal by Cláudio M. Lousada, Pavel A. Korzhavyi

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An Efficient Boron Source Activation Strategy for the Low-Temperature Synthesis of Boron Nitride Nanotubes by Ying Wang, Kai Zhang, Liping Ding, Liyun Wu, E Songfeng, Qian He, Nanyang Wang, Hui Zuo, Zhengyang Zhou, Feng Ding, Yue Hu, Jin Zhang, Yagang Yao

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Spectral characterization and vibrational mode study of cocrystal of acetaminophen and aspirin based on terahertz/Raman spectroscopy combined with DFT theory calculation by Haofei Sun, Bo Peng, Xinyi Bai, Bo Su, Cunlin Zhang, Hailin Cui, Shengbo Zhang, Kai Li

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Phytochemical evaluation and biosynthesis of Ocimum tenuiflorum based iron nanoclusters: An integrated experimental and DFT approach by Anshul Sharma, Hira Karim, Manjeet Kaur, Jitender Rathee, Khushwant Nandal, Priyanka Dahiya, Abdul Rajjak Shaikh

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Mitigation of sulfide adsorption in natural gas by silanized stainless steel: insights from density functional theory by Huadong Zhu, Li Zhou, Pu Zhang, Ahmad Umar, Sotirios Baskoutas, Wen Zeng

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Adsorption Mechanism and Electronic Behavior of Pd- and Pt-Modified SnS₂ in Detection and Adsorption of Characteristic Gases for Oil by Yulin Yan, Tianmei Sun, Shaopeng Xu, Fan Yu

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Surface plasmon enhanced linear and nonlinear optical properties of lycopene bioconjugated silver nanoparticles by E. L. T. Ngounou, N. M. Mwenze, M. N. Hounkonnou, M. Maaza

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Inhibition of human N myristoyltransferase 1 as a strategy to suppress cancer progression driven by myristoylation by Mohammed Merae Alshahrani

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Synthesis and Electrochemical Investigations of a Binuclear [FeFe]‐Hydrogenase Mimic by Benedikt Callies, Kai‐Thorben Kuessner, Sven T. Stripp, Stephan Kupfer, Phil Köhler, Helmar Görls, Inke Siewert, Wolfgang Weigand

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