Results 281 to 290 of about 1,382,098 (332)

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

A Numerical–Experimental Approach for Multi‐Matrix Fiber‐Reinforced Plastics Characterization Using Finite Element Model Updating

Advanced Engineering Materials, EarlyView.
A numerical–experimental framework is developed for characterizing multi‐matrix fiber‐reinforced polymers (MM‐FRPs) combining epoxy and polyurethane matrices. Harmonic bending tests are integrated with finite element model updating (FEMU) to simultaneously identify elastic and viscoelastic material parameters.
Rodrigo M. Dartora, Tales V. Lisbôa, Axel Spickenheuer, Rogério J. Marczak, Jakson M. Vassoler   +4 more
wiley   +1 more source

Adsorption and Sensing Behavior of Pristine, P-Doped, and Al-Doped Boron Nitride Nanosheets Toward Toxic Hydrogen Fluoride Gas: Insights from Density Functional Theory Analysis. [PDF]

ChemistryOpen
Siddique N, Daymond RD, Fahim MHS, Golder UJ, Roy D, Roman AA, Ahmed MT.   +6 more
europepmc   +1 more source

Handbook of Establishing and Maintaining Oxygen‐Free Atmospheres

Advanced Engineering Materials, EarlyView.
This study presents a practical framework for creating oxygen‐free atmospheres at ambient pressure using silane‐doped inert gases. The results show that ultra‐low oxygen levels and strongly reduced water content can be achieved through controlled silane dosing, drying systems, and sensor monitoring.
Sascha Jan Zimmermann, René Gustus, Lienhard Wegewitz, Wolfgang Maus‐Friedrichs   +3 more
wiley   +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
europepmc   +1 more source

Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones

Advanced Engineering Materials, EarlyView.
A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell, Martha Leach, Hongtao Song, Carolyn Seepersad   +3 more
wiley   +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 study of mechanical, thermal, and thermodynamic properties of zinc-blende CdS and CdSe. [PDF]

Sci Rep
Edossa TG.
europepmc   +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

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