Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling by Jacob Holmberg-Kasa, Pär A. T. Olsson, Martin Fisk

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Mechanistic insight into the catalytic activities of metallic sites on nitrogen-doped graphene quantum dots for CO2 hydrogenation by Armin Mahmoudi, Siyavash Kazemi Movahed, Hossein Farrokhpour

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CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation by Youssef Miyah, Mohammed Benjelloun, Fatiha Mejbar, Salma Ssouni, Mohamed El-Habacha, Soulaiman Iaich, Noureddine El Messaoudi, Marouane Zerrouq, Mohammed Souilah, Anissa Lahrichi, Farid Zerrouq

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Machine learning configuration-dependent friction tensors in Langevin heatbaths by Matthias Sachs, Wojciech G Stark, Reinhard J Maurer, Christoph Ortner

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Study on the optical properties of Sm3+ doped bismuth silicate crystals based on first principles by Yan Huang, Xuefeng Xiao, Yan Zhang, Jiashun Si, Shuaijie Liang, Qingyan Xu, Huan Zhang, Lingling Ma, Cui Yang, Xuefeng Zhang, Jiayue Xu, Tian Tian, Hui Shen

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Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids by Diana Murillo-Criado, Fernando Aguilar-Galindo, Isabel Serrano, Miguel A. Gonzalez, Emilia Tojo, Inmaculada Suárez, Baudilio Coto, Maria Jose Tenorio

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The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity by Modrić, Marina, Božičević, Marin, Odak, Ilijana, Talić, Stanislava, Barić, Danijela, Mlakić, Milena, Raspudić, Anamarija, Škorić, Irena

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Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation by Xiaojiao Chen, Yuming Ren, Wenjun Gao, Na Zhao

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Role of Multiple Intermolecular H-Bonding Interactions in Molecular Cluster of Hydroxyl-Functionalized Imidazolium Ionic Liquid: An Experimental, Topological, and Molecular Dynamic... by Sumit Kumar Panja, Sumit Kumar, Boumediene Haddad, Abhishek R. Patel, Didier Villemin, Hakkoum-Mohamed Amine, Sayantan Bera, Mansour Debdab

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Exploring the electrocatalytic performance of silicene and single atom doped silicene for HER, OER and ORR activity using density functional theory by Deepak Arumugam, Jaya Priya Sivakumar, Akilesh Muralidharan, Shankar Ramasamy

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Computational Advances in Ionic Liquid Applications for Green Chemistry: A Critical Review of Lignin Processing and Machine Learning Approaches by Brian R. Taylor, Nikhil Kumar, Dhirendra Kumar Mishra, Blake A. Simmons, Hemant Choudhary, Kenneth L. Sale

Subjects: “…Density Functional Theory (DFT)…”
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The impact of ion beams and thermal annealing on the structure and electrophysical properties of individual multi-walled carbon nanotubes and their ensembles by E. V. Knyazev, K. E. Ivlev, V. E. Kan

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Ascorbic Acid, Ascorbate, and Dehydroascorbic Acid as Green Corrosion Inhibitors: A Computational Investigation by Bruno D. F. Souza, Mateus R. Lage, Adenilson Oliveira dos Santos, Francisco Ferreira de Sousa, Rodrigo Gester, Stanislav R. Stoyanov, Tarciso Andrade-Filho

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Exact-exchange relativistic density functional theory in three-dimensional coordinate space by Qiang Zhao, Zhengxue Ren, Pengwei Zhao, Kenichi Yoshida

Subjects: “…Exact-exchange relativistic density functional theory…”
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Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study by Ricardo D. Páez-López, Miguel Á. Gómez-Soto, Héctor F. Cortés-Hernández, Alejandro Solano-Peralta, Miguel Castro, Peter M. H. Kroneck, Martha E. Sosa-Torres

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Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O₂ from First Principles by Tao Liu, Ziyi Yang, Xiaoyan Yu, Tao Gao

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“Straw in the Clay Soil” Strategy: Anticarbon Corrosive Fluorine‐Decorated Graphene Nanoribbons@CNT Composite for Long‐Term PEMFC by Song Jin, JunHwa Kwon, Jong Min Lee, Ye‐Rim Kim, Justin Georg Albers, Young‐Woo Choi, Sung Mook Choi, KwangSup Eom, Min Ho Seo

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Orbital magnetism through inverse Faraday effect in metal clusters by Lian Deru, Yang Yanji, Manfredi Giovanni, Hervieux Paul-Antoine, Sinha-Roy Rajarshi

Subjects: “…time-dependent density- functional theory…”
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Recent advances in the ab initio theory of solid-state defect qubits by Gali Ádám

Subjects: “…density functional theory…”
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Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe₂ and NiTe₂: A Comparative Study for Spintronic and Nanoscale Applications by Yasaman Fazeli, Zahra Nourbakhsh, Shahram Yalameha, Daryoosh Vashaee

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