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On the practical applicability of modern DFT functionals for chemical computations. Case study of DM21 applicability for geometry optimization

• Authors : Kulaev, Kirill; Ryabov, Alexander; Medvedev, Michael

Subjects: Physics - Computational Physics; Condensed Matter - Materials Science; Computer Science - Artificial Intelligence

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Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study

• Authors : Manzi, E; Stamatakis, M; Di Liberto, G

Subjects: Density functional theory; Dihydrogen complexe; Hydrogen adsorption

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Interface-Controlled Spintronics : A DFT Approach from Graphene to Bi-Based Nanostructures

• Authors : Da Paixão Maciel, Renan

Subjects: Two-Dimensional Materials; Density Functional Theory; Spintronics

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DFT insights into multifaceted properties of GaCaX3 (X = Cl, Br, I) inorganic cubic halide perovskites for advanced optoelectronic applications

• Authors : Riaz, M; Ali, S; Bano, N

Subjects: DFT; Halide perovskite; Optoelectronic

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Energy & Force Regression on DFT Trajectories is Not Enough for Universal Machine Learning Interatomic Potentials

• Authors : Miret, Santiago; Lee, Kin Long Kelvin; Gonzales, Carmelo

Subjects: Condensed Matter - Materials Science; Computer Science - Artificial Intelligence; Computer Science - Machine Learning

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Study of Structural and Electronic Properties of Rutile Titanium Dioxide (TiO2) Using Density Functional Theory (DFT)

• Authors : Farzam, Basima

Subjects: Rutile titanium dioxide; LDA exchange-correlation function; Density functional theory (DFT)

• Source: Journal for Research in Applied Sciences and Biotechnology; Vol. 4 No. 1 (2025): February Issue; 69-73; 2583-4053

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Serpentine decomposition as a potential source for hydrous defects within olivine: a DFT study

• Authors : Docter, Vince; Plümper, Oliver (Thesis Advisor)

Subjects: This study investigates how the dehydration of antigorite affects water incorporation in olivine and evaluates its role as a source of nominally anhydrous minerals (NAMs) in the lithosphere. The subduction and dehydration of antigorite are critical processes that transport water into Earth's interior, impacting the thermodynamics and mechanical behavior of mantle rocks. The research utilizes Density Functional Theory (DFT), a computational method for modeling the electronic structure of atoms an; Master Thesis; Student Thesis

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Glyphosate binding and speciation at the water-goethite interface : A surface complexation model consistent with IR spectroscopy and MO/DFT

• Authors : Geysels, Bram; Hiemstra, Tjisse; Groenenberg, Jan E.

Subjects: B3LYP; CD-MUSIC modeling; Glyphosate

• Source: ISSN: 0043-1354

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Molecular spectroscopy, solvent effect, and DFT studies of azithromycin solvate

• Authors : Rodrigues, Jéssica A.o.; Da Silva, Carliana R.; Lima, Antonio D.s.g.

Subjects: article

• Source: Rodrigues , J A O , Da Silva , C R , Lima , A D S G , De Oliveira Neto , J G , Bordallo , H N , Antonino , R S C M Q , Lage , M R , Dos Santos , A O & De Sousa , F F 2025 , ' Molecular spectroscopy,

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Analisis Komputasi Inhibisi Korosi Besi oleh Senyawa Kandungan Ekstrak Daun Rimbang (Solanum torvum) dengan Metode Density Functional Theory (DFT)

• Authors : Qory, Sidwa Jufri

Subjects: QD Chemistry; Thesis; NonPeerReviewed

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