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Expanding Color Control of Anodically Coloring Electrochromes Based on Electron-Rich 1,4-Dihydropyrrolo[3,2-b]pyrroles

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Mechanical characterisation of V-4Cr-4Ti alloy: Tensile tests under high energy synchrotron diffraction

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Journal of Nuclear Materials, 2022, 569, 153911
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GCPNet: An interpretable Generic Crystal Pattern graph neural Network for predicting material properties

Hengda Gao, Xiao-Wei Guo, Genglin Li, Chao Li and Canqun Yang

Neural Networks, 2025, 188, 107466
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Investigation on adsorption of sodium fluoro-aluminates on graphite by density functional theory

Min Tan, Tao Li, Zhaohui Wang, Bo Shang and Jie Dang

Journal of Molecular Liquids, 2023, 373, 121252
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Exploring the electronic, optical, and thermometric properties of novel AlCuX2 (X = S, Se, Te) semiconductors: a first-principles study

Merieme Benaadad, Banat Gul, Muhammad Salman Khan and Abdelhakim Nafidi

J Mater Sci, 2023, 58, 7362
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Predicting the Ti-Al Binary Phase Diagram with an Artificial Neural Network Potential

Micah Nichols, Mashroor S. Nitol, Saryu J. Fensin, Christopher D. Barrett and Doyl E. Dickel

Metals, 2026, 16, 140
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An insight to HOMO LUMO aspects in corrosion applications

H. S. Sujatha and M. Lavanya

Canadian Metallurgical Quarterly, 2023, 62, 761
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High‐Throughput Computational Screening of Small Molecular Crystals for Sustainable Piezoelectric Materials

Shubham Vishnoi, Geetu Kumari, Robert Guest, Pierre‐André Cazade and Sarah Guerin

Angew Chem Int Ed, 2025, 64
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A DFT Study of Structural, Electronic, Optical, and Thermoelectric Properties of TMX (TM = Mo and W; X = N, P, and As) Compounds

Zeeshan Ali, Ahmad Razzaq, Sardar Mohsin Ali, M. Usman Saeed, Hosam O. Elansary, Ihab Mohamed Moussa, Mohamed A. El-Sheikh, A. U. R. Bacha and Y. Saeed

J. Electron. Mater., 2024, 53, 3834
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First-principles investigation of structural, mechanical, electronic, optical, and thermodynamic properties of perovskite hydrides XRuH3 (X=Mg, Ca, Sr, Ba) for hydrogen storage

Aymane EL Haji, Mohamed Karouchi, Abdelkebir Ejjabli, Hamza Errahoui, Abdelmounaim Laassouli, Moussab Harb, Youssef Lachtioui and Omar Bajjou

International Journal of Hydrogen Energy, 2026, 223, 154379
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Elusive Interplay of 3D Structural Similarity and Twinning in Mechanical Flexibility of Luminescent Organic Crystals

Subhrajyoti Bhandary, Tara Ryan, Pavan Sreenivasa Rao, Noel O'Dowd, Anthony Linden, Anna M. Kaczmarek, Sarah Guerin and Kristof Van Hecke

Small, 2025, 21
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Sustainable cocoon waste epoxy composite solutions: Novel approach based on the deformation model using finite element analysis to determine Poisson’s ratio

Sutha Loidueanchai, Apichart Artnaseaw and Achira Artnaseaw

Open Engineering, 2025, 15
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DFT insights into the mechanical properties of NMs

Md. Aminul Islam, Nayem Hossain, Zahid Ahsan, Masud Rana, Mustafizur Rahman and Md. Abdullah

Results in Surfaces and Interfaces, 2025, 18, 100417
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Materials informatics: A review of AI and machine learning tools, platforms, data repositories, and applications to architectured porous materials

Fatima Zivic, Ana Kaplarevic Malisic, Nenad Grujovic, Boban Stojanovic and Milos Ivanovic

Materials Today Communications, 2025, 48, 113525
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A Novel Nickel(II) Complex Featuring Furan‐Based Dithiocarbazate Schiff Base: Synthesis, Crystal Structure, DFT Insights, Optical Properties, and Molecular Docking Against Cyclooxygenase‐2 Enzyme

Sultana Shakila Khan, Md. Abdur Rakib, Md. Mohon Shek, Md. Belayet Hossain Howlader, Md. Rabiul Karim, Md Rezaul Haque Ansary, Ennio Zangrando, Md. Chanmiya Sheikh, Ryuta Miyatake, Mst Sabina Begum, Mahmoud Al‐Gawati, Abdullah Alodhayb and Shofiur Rahman

ChemistrySelect, 2025, 10
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Fundamental insights into bulk polyvinylpyrrolidone (PVP): Combining DFT, molecular dynamics, and spectroscopic techniques

Kaito Sasaki, K.P. Safna Hussan, Rio Kita, Takeru Ito, Yosuke Okamura and Naoki Shinyashiki

Chemical Physics, 2026, 603, 113053
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Investigations of the Structural, Mechanical and Optoelectronic Attributes of Rb2TlB′I6 (B′ = As, Ga) Double Perovskites for Photovoltaics

Muhammad Jamil, Quratul Ain, Junaid Munir, Hudabia Murtaza, Hamid M. Ghaithan, Abdullah S. Aldwayyan, Abdullah Ahmed Ali Ahmed and Saif M. H. Qaid

J Inorg Organomet Polym, 2024, 34, 3984
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Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics

John P. Stoppelman, Angus P. Wilkinson and Jesse G. McDaniel

The Journal of Chemical Physics, 2023, 159
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Advanced first-principles investigation of structural, electronic, and hydrogen storage properties of X2InBiH6 (X = Na, Li, K) double perovskite hydrides for next-generation energy systems

Abdelghafour EL Mekkaouy, Oumayma Eddahmani, El Houcine Akarchaou, Najat Gaidi, Ahmed Sali, Samir Chtita and Rodouan Touti

Computational Condensed Matter, 2026, 46, e01248
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First-Principle Study of AlCoCrFeNi High-Entropy Alloys

Andi Huang, Yilong Liu, Jinghao Huang, Jingang Liu and Shiping Yang

Nanomaterials, 2025, 16, 20
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Two-dimensional nanomaterials in gas detection: Experimental investigations and first-principles perspectives

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Materials Today Nano, 2026, 33, 100788
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Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

Peter R. Spackman, Arnaud Grosjean, Sajesh P. Thomas, Durga Prasad Karothu, Panče Naumov and Mark A. Spackman

Angew Chem Int Ed, 2022, 61
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Are Elastic Properties of Molecular Crystals within Reach of Density Functional Theory? Accuracy, Robustness, and Reproducibility of Current Approaches

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Crystal Growth & Design, 2024, 24, 3714
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Unraveling the Defluorination Mechanism of Sodium Fluoro-Aluminates on Graphite: A First-Principles Study

Min Tan, Jingjing Yan, Si Chang, Hui He and Tao Li

J. Phys. Chem. A, 2025, 129, 4068
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Numerical Estimation of Elastic Constants of Hydroxyapatite at Finite Temperatures: A Comparisons of Different Force Fields

Aritri Roy, Puneet Kumar Patra and Baidurya Bhattacharya

Int. J. Str. Stab. Dyn., 2025, 25
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Exploring elastic properties of molecular crystals with universal machine learning interatomic potentials

Anastasiia Kholtobina and Ivor Lončarić

Materials & Design, 2025, 254, 114047
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Integrating Elastic Tensor and PC-SAFT Modeling with Systems-Based Pharma 4.0 Simulation, to Predict Process Operations and Product Specifications of Ternary Nanocrystalline Suspensions

Andreas Ouranidis, Christina Davidopoulou and Kyriakos Kachrimanis

Pharmaceutics, 2021, 13, 1771
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Zeolites: A Theoretical and Practical Approach with Uses in (Bio)Chemical Processes

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Applied Sciences, 2023, 13, 1897
DOI: 10.3390/app13031897