Selective O₂/N₂ Separation Using Grazyne Membranes: A Computational Approach Combining Density Functional Theory and Molecular Dynamics by Adrià Calzada, Francesc Viñes, Pablo Gamallo

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Efficient recovery of rare metal lanthanum from water by MOF-modified biochar: DFT calculation and dynamic adsorption by Qilan Huang, Qianru Zhang, Shuwen Zhao, Chuchen Zhang, Huixin Guan, Jianqiao Liu

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Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction by Oumaima Ben Abdelhadi, Majid El Kassaoui, Hajar Moatassim, Ahmed Kotbi, Mohamed Balli, Omar Mounkachi, Mustapha Jouiad

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Pagodane—Solution and Solid-State Vibrational Spectra by Stewart F. Parker, Hannah E. Mason, Campbell T. Wilson, Adam J. Jackson

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Selective hydrogenation of 1,3-butadiene to butenes on ceria-supported Pd, Ni and PdNi catalysts: Combined experimental and DFT outlook by Toyin Shittu, Aasif A. Dabbawala, Labeeb Ali, Abbas Khaleel, Muhammad Z. Iqbal, Dalaver H. Anjum, Kyriaki Polychronopoulou, Mohammednoor Altarawneh

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Enhancing electrical conductivity of RuO2 nanosheet-coated films by enlarging the nanosheet area by Doh Won Jung, Chan Kwak, Hee Jung Park, Weon Ho Shin, Hyun Sik Kim, Jong Wook Roh, Sungwoo Hwang, Jongmin Lee, Kimoon Lee, Changhoon Jung, Dong-Su Ko, Se Yun Kim

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Theoretical investigation of electrocatalytic activity of Pt-free dual atom-doped graphene for O2 reduction in an alkaline solution by Tahereh Jangjooye Shaldehi, Soosan Rowshanzamir

Subjects: “…Density functional theory…”
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A Theoretical Study of Structural, Electronic, and Vibration Properties of Acetylcholine Chloride and Bromide by Kirill A. Gordienko, Aleksei B. Gordienko, Yurii N. Zhuravlev

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Density functional theory study of Mg–Ho intermetallic phases by Yang Yuting, He Mengqin, Luo Yi, Gu Yuhang, Ding Yunfei

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Synthesis and structural characterization of s-triazine derivatives and their photophysical properties by Hessa H. Al-Rasheed, Sizwe J. Zamisa, Ihab Shawish, Assem Barakat, Ayman El-Faham, Beatriz G. de la Torre, Fernando Albericio, Anamika Sharma

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Unveiling excitons in two-dimensional $$\beta$$ β -pnictogens by Marcos R. Guassi, Rafael Besse, Maurício J. Piotrowski, Celso R. C. Rêgo, Diego Guedes-Sobrinho, Andréia Luisa da Rosa, Alexandre Cavalheiro Dias

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The inhibition effect and mechanism of typical hydrocolloids on the formation of heterocyclic amines: A study based on quantum chemical computation analysis by Tiantian Huang, Pin Jiang, Tao Li, Guangyu Li, Yuyu He, Yuezheng Kuang, Yijie Wang

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Novel enhanced drug delivery and sensing capabilities of Fe and Au nanoclusters on graphyne: a DFT study with ertapenem drug by Mahboubeh Pishnamazi, Sameer Alshehri, Rami M. Alzhrani, Humood Al Shmrany

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Two-dimensional boron nitride allotrope Irida-B12N12 with 3-6-8 membered rings and wide-bandgap semiconducting properties by Marcelo L. Pereira, Djardiel da S. Gomes, Kleuton A. L. Lima, Georges D. A. Nze, Fábio L. L. Mendonça, Luiz A. Ribeiro

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Conformational Geometry Matters: The Case of the Low-Melting-Point Systems of Tetrabutylammonium Triflate with Fumaric or Maleic Acid by Simone Di Muzio, Fabio Ramondo, Oriele Palumbo, Francesco Trequattrini, Pascale Roy, Jean-Blaise Brubach, Annalisa Paolone

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The Impact of Carbon on Electronic Structure of N-Doped ZnO Films: Scanning Photoelectron Microscopy Study and DFT Calculations by Elzbieta Guziewicz, Sushma Mishra, Matteo Amati, Luca Gregoratti, Oksana Volnianska

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Investigation of Configurations of \begin{document}${ \left[{\bf{UO}}_{\bf{2}}({\bf{OH}})_{\boldsymbol{m}}({\bf{H}}_{\bf{2}}{\bf{O}})_{\boldsymbol{n}}\right]^{{\bf{2}}-{\boldsymbol... by Xiu-lin ZENG, Meng-ke TIAN, Shuang-ling TANG, Xue-hai JU

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Quantum mechanical study of the influence of noble metals on the process of reduction of uranium oxides by A.S. Vorob'ev, A.Y. Galashev, Yu P. Zaikov

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Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys by Fengkai Lu, Jianguo Tang, Wenbin Tu, Huijin Tao, Lingying Ye, Shengdan Liu, Xin Zhan, Lehang Ma, Xiyan Hu, Chenlu Yu

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Many-body expansion based machine learning models for octahedral transition metal complexes by Ralf Meyer, Daniel B K Chu, Heather J Kulik

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