Boosting electrocatalytic generation of FDCA and H2 from 2,5-furanedimethanol solution by carbonized wood supported Fe-CoP nanoleaves by Yuan Ma, Jiaojiao Miao, Yuanyuan Li, Xuehua Zhou, Lianbing Zhang, Jian Zhang, Guanglei Li, Yong Qin, Jie Gao

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Ethanol properties effects on its reaction with Mo-doped SnO2 clusters: A gas sensor model by Mudar Ahmed Abdulsattar, Rashid Hashim Jabbar, Mohammed A. Al-Seady

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Exploring dopant‐enhanced ionic conductivity of AgCl‐doped Li7P3S11 solid electrolytes: Integrating synchrotron Rietveld analysis, DFT, and ANN‐based molecular dynamics approaches... by Yong‐Seok Choi, Youngin Lee, Hyuna Ahn, Jiwon Jeong, Kyung Yoon Chung, David O. Scanlon, Jae‐Chul Lee

Subjects: “…density functional theory…”
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Atomic-Level Insights into the Adsorption of Methyl-Substituted Quinoxalinones on Fe(110): A Dispersion-Corrected DFT Analysis by Hassane Lgaz, Ali Aldalbahi, Han-Seung Lee

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Growth of L-asparagine monohydrate organic single crystals: An experimental and DFT computational approach for nonlinear optical applications by Md Anisur Rahman, Jiban Podder

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Theoretical Study of CO, NO, NO₂, Cl₂, and H₂S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications by Piumantha Samaranayake, Azeez Ahamed, Visal de Silva, Nadeesha Manohari Wickramage, Muhammad Raziq Rahimi Kooh, Roshan Thotagamuge

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Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach by G. Sneha, R. D. Eithiraj

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QMol-grid : A MATLAB package for quantum-mechanical simulations in atomic and molecular systems by François Mauger, Cristel Chandre

Subjects: “…Time-dependent density-functional theory…”
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Observation of Spin Splitting in Room‐Temperature Metallic Antiferromagnet CrSb by Meng Zeng, Ming‐Yuan Zhu, Yu‐Peng Zhu, Xiang‐Rui Liu, Xiao‐Ming Ma, Yu‐Jie Hao, Pengfei Liu, Gexing Qu, Yichen Yang, Zhicheng Jiang, Kohei Yamagami, Masashi Arita, Xiaoqian Zhang, Tian‐Hao Shao, Yue Dai, Kenya Shimada, Zhengtai Liu, Mao Ye, Yaobo Huang, Qihang Liu, Chang Liu

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The Essential Oils of Laurus nobilis L. and Molecular-Spectroscopic Analysis for 1,8-Cineole by Ömer Elkıran, Mustafa Karakaya

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Deciphering Surface-Localized Structure of Nanodiamonds by Li Ma, Zhijie He, Keyuan Chen, Hanqing Li, Yongzhi Wu, Jueyi Ye, Hongying Hou, Ju Rong, Xiaohua Yu

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Magic Number <i>N</i> = 350 Predicted by the Deformed Relativistic Hartree-Bogoliubov Theory in Continuum: <i>Z</i> = 136 Isotopes as an Example by Wei-Jian Liu, Chen-Jun Lv, Peng Guo, Cong Pan, Sibo Wang, Xin-Hui Wu

Subjects: “…relativistic density functional theory…”
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Breaking the trade-off of hardness–ductility in (Cr1−xMox)2AlC MAX phase coatings via a hierarchical structure by Yan Zhang, Shuowen Zhang, Anfeng Zhang, Guanshui Ma, Kaihang Wang, Zhenyu Wang, Aiying Wang

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Role of Oxygen Vacancy in the Performance Variability and Lattice Temperature of the Stacked Nanosheet FET by Shubham, Rajan Kumar Pandey

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The effect of uniaxial compressive and tensile strains on the structural, dynamical, electronic, and optical properties of ZrCl2 monolayer: Ab-initio calculations by Hind Alqurashi, Bothina Hamad, M.O. Manasreh

Subjects: “…Density functional theory (DFT)…”
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DFT and AIMD Evaluation of Boron‐Doped Biphenylene as an Anode Material in Lithium‐ and Sodium‐Ion Batteries by Mahdi Fardi, Mohammadreza Hosseini, Mokhtar Nasrollahpour, Mohsen Vafaee

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Bioprospection for antiviral compounds from selected medicinal plants against RNA polymerase of rotavirus A using molecular modelling and density functional theory by Adedayo Ayodeji Lanrewaju, Abimbola Motunrayo Folami, Saheed Sabiu, Feroz Mahomed Swalaha

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MXene termination and stacking bias on the reverse water gas shift reaction catalysis by Ángel Morales-García, José D. Gouveia, Anna Vidal López, Aleix Comas-Vives, Francesc Viñes, José R.B. Gomes, Francesc Illas

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Dispersive surface-response formalism to address nonlocality in extreme plasmonic field confinement by Babaze Antton, Neuman Tomáš, Esteban Ruben, Aizpurua Javier, Borisov Andrei G.

Subjects: “…time-dependent density functional theory…”
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Titanium deoxidation mechanism probed using an electron beam melting method by Hyun chul Kim, Namhun Kwon, Jae-Hong Shin, Dong hyun Kim, Soong Ju Oh, Kyoung-Tae Park

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