Results 151 to 160 of about 89,565 (306)
Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations. [PDF]
J Chem Phys, 2023 Giese TJ, York DM.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán +5 more
wiley +1 more source
Path integral evaluation of the kinetic isotope effects based on the quantum instanton approximation [PDF]
A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approxn. and is based on the thermodn. integration with respect to the mass of the isotopes and on the path-integral Monte- A general method for ...
Vanicek, Jiri, Miller, William H.
core
Cathodic Cage Plasma Deposition of Nanostructured Cu–Fe–Se Coatings on Poly(methyl Methacrylate)
Advanced Engineering Materials, EarlyView.Nanostructured Cu–Fe–Se coatings are deposited on PMMA by a modified cathodic cage plasma process, enabling low‐temperature deposition on polymer substrates. A transition from discontinuous to compact morphology is observed with temperature, with optimal properties at 200°C, where improved CuFeSe2‐type bonding, lowest sheet resistance, and favorable ...
V. S. S. Sobrinho +8 more
wiley +1 more source
Green’s function for an electron model with a plane wave
Open Physics, 2009 Ould Lahoucine Hassen, Chetouani Lyazid
doaj +1 more source
Path Integral and Asian Options
In this paper we analytically study the problem of pricing an arithmetically averaged Asian option in the path integral formalism. By a trick about the Dirac delta function, the measure of the path integral is defined by an effective action functional ...
Peng Zhang
core
Advanced Engineering Materials, EarlyView.Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley +1 more source
Path integral implementation of relational quantum mechanics. [PDF]
Sci Rep, 2021 Yang JM.
europepmc +1 more source
Nondestructive Testing of Welded Composite Metal Foams
Advanced Engineering Materials, EarlyView.X‐ray computed tomography (CT) is used to evaluate welded steel–steel composite metal foam (CMF) joints of two density classes. It reports variation in postweld spatial void distribution and correlates it to weld‐induced changes, mechanical performance, and failure within welded CMF panels.
Chinmaya Prerana Inguva +2 more
wiley +1 more source