Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach. [PDF]
Wojciechowski P, Bobyk A, Krawiec M.
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Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications. [PDF]
Sharma M +4 more
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Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See. [PDF]
Khabibrakhmanov A +3 more
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Structure of racemic calcium 5-methyl-tetra-hydrofolate trihydrate from synchrotron powder diffraction data and density functional theory. [PDF]
Salazar JK, Kaduk JA.
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Density Functional Theory calculations employed to describe the transport of medical gases. [PDF]
de Oliveira Sobrinho HH +2 more
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Density functional theory insights into the solvent effect on the binding energies of Cd<sup>2+</sup> in functionalized MOFs. [PDF]
Hoa VT.
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Density functional theory study of mechanical, thermal, and thermodynamic properties of zinc-blende CdS and CdSe. [PDF]
Edossa TG.
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Understanding the Selectivity of Selective Oxidation of Propane to Acrylic Acid on a Mo-Te-Nb-O M1 Catalyst Using Density Functional Theory. [PDF]
Sen K +4 more
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The Mechanism of the Rappe Rearrangement─A Stereochemical Investigation Using Density Functional Theory. [PDF]
Sommer TJ, Rzepa HS.
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