Results 1 to 10 of about 6,717,903 (305)

Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. [PDF]

J Chem Theory Comput, 2023
Lehtola S.
europepmc   +1 more source

Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations. [PDF]

Molecules, 2023
Garg S, Kaur N, Goel N, Molayem M, Grigoryan VG, Springborg M.   +5 more
europepmc   +1 more source

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations. [PDF]

J Chem Theory Comput, 2022
Woo J, Kim WY, Choi S.
europepmc   +1 more source

Structure and binding in halide perovskites: Analysis of static and dynamic effects from dispersion-corrected density functional theory

APL Materials, 2019
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI3. Specifically, we test how the inclusion of different correction
H. Beck, C. Gehrmann, D. A. Egger
doaj   +1 more source

Investigation of adsorption behaviors, and electronic and magnetic properties for small gas molecules adsorbed on Pt-doped arsenene by density functional calculations. [PDF]

RSC Adv, 2023
Wu P, Huang M.
europepmc   +1 more source

Structural Investigation of Beta-Cyclodextrin Complexes with Cannabidiol and Delta-9-Tetrahydrocannabinol in 1:1 and 2:1 Host-Guest Stoichiometry: Molecular Docking and Density Functional Calculations. [PDF]

Int J Mol Sci, 2023
Triamchaisri N, Toochinda P, Lawtrakul L.   +2 more
europepmc   +1 more source

Oriented External Electric Fields Regurating the Reaction Mechanism of CH₄ Oxidation Catalyzed by Fe(IV)-Oxo-Corrolazine: Insight from Density Functional Calculations. [PDF]

Front Chem, 2022
Wu J, Long T, Wang H, Liang JX, Zhu C.
europepmc   +1 more source

Initial Thermal Decomposition Mechanism of (NH₂)₂C=C(NO₂)(ONO) Revealed by Double-Hybrid Density Functional Calculations. [PDF]

ACS Omega, 2021
Guan Y, Zhu X, Gao Y, Ma H, Song J.
europepmc   +1 more source

Structural, Electronic, and Optical Properties of HgSe Monolayer: Density Functional Theory Calculations

Iraqi Journal of Physics
To investigate the structural, electrical, and optical properties of a single layer of two-dimensional mercury selenide (HgSe), density functional theory is used for the analysis of the material.
Aqeel M. Ali, Mohanned J. Mohammed
doaj   +1 more source

Triboelectric Charging Properties of the Functional Groups of Common Pharmaceutical Materials Using Density Functional Theory Calculations

Pharmaceutics
Triboelectrification is a ubiquitous and poorly understood phenomenon in powder processing, particularly for pharmaceutical powders. Charged particles can adhere to vessel walls, causing sheeting; they can also cause agglomeration, threatening the ...
James R. Middleton, Mojtaba Ghadiri, Andrew J. Scott   +2 more
doaj   +1 more source