Results 121 to 130 of about 1,338,720 (179)

Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach. [PDF]

Materials (Basel)
Wojciechowski P, Bobyk A, Krawiec M.
europepmc   +1 more source

Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications. [PDF]

J Phys Chem A
Sharma M, Franzke YJ, Holzer C, Pauly F, Sierka M.   +4 more
europepmc   +1 more source

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See. [PDF]

J Am Chem Soc
Khabibrakhmanov A, Gori M, Müller C, Tkatchenko A.   +3 more
europepmc   +1 more source

Structure of racemic calcium 5-methyl-tetra-hydrofolate trihydrate from synchrotron powder diffraction data and density functional theory. [PDF]

Acta Crystallogr E Crystallogr Commun
Salazar JK, Kaduk JA.
europepmc   +1 more source

Density Functional Theory calculations employed to describe the transport of medical gases. [PDF]

Med Gas Res
de Oliveira Sobrinho HH, Eising R, Wrasse EO.   +2 more
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Density Functional Theory [PDF]

, 1983
openaire   +1 more source

Density functional theory insights into the solvent effect on the binding energies of Cd²⁺ in functionalized MOFs. [PDF]

RSC Adv
Hoa VT.
europepmc   +1 more source

Density functional theory study of mechanical, thermal, and thermodynamic properties of zinc-blende CdS and CdSe. [PDF]

Sci Rep
Edossa TG.
europepmc   +1 more source

Understanding the Selectivity of Selective Oxidation of Propane to Acrylic Acid on a Mo-Te-Nb-O M1 Catalyst Using Density Functional Theory. [PDF]

ACS Omega
Sen K, Schäfer A, Rosowski F, Sharapa DI, Studt F.   +4 more
europepmc   +1 more source

The Mechanism of the Rappe Rearrangement─A Stereochemical Investigation Using Density Functional Theory. [PDF]

J Org Chem
Sommer TJ, Rzepa HS.
europepmc   +1 more source