Results 131 to 140 of about 61,443 (266)

Phase Behavior and Percolation of a Primitive Model of Laponite Suspension: Wertheim's Thermodynamic Perturbation Theory with Anisotropic Reference Particles. [PDF]

ACS Omega
Kalyuzhnyi YV.
europepmc   +1 more source

Is an Apple an Orange? A Large Language Model Benchmark for Candidate Term Extraction and Subclass Decisions Against Upper Ontologies in Engineering and Materials Science

Advanced Engineering Materials, EarlyView.
Building machine‐readable vocabularies for materials science is slow, expert‐driven work. This study benchmarks 13 large language models on two of its first steps: finding candidate terms in engineering articles and deciding where they belong in a class hierarchy.
Thomas Bjarsch, Maximilian Holland, Klaus Drechsler, Johannes Schilp   +3 more
wiley   +1 more source

Strong Coupling Møller-Plesset Perturbation Theory. [PDF]

J Chem Theory Comput
El Moutaoukal Y, Riso RR, Castagnola M, Ronca E, Koch H.   +4 more
europepmc   +1 more source

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory. [PDF]

J Chem Phys, 2023
Carter-Fenk K, Shee J, Head-Gordon M.
europepmc   +1 more source

Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying

Advanced Engineering Materials, EarlyView.
An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara, Vincent Rat, Quentin Dubreuil, Patrice Valorge, Simon Goutier, Alain Denoirjean, Olivier Messe, Céline Ruelle, Jean‐Philippe Poli   +8 more
wiley   +1 more source

Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation Theory. [PDF]

J Chem Theory Comput
Franz M, Neese F, Richert S.
europepmc   +1 more source

Triple Junctions as Dislocation‐Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

Advanced Engineering Materials, EarlyView.
Grain boundary triple junctions are an essential ingredient of the microstructure of polycrystalline materials. In this study, a triple junction is observed using atomic‐resolution scanning transmission electron microscopy and characterized. Computer simulations reveal that the junction has a dislocation character that is determined by the joining ...
Tobias Brink, Saba Saood, Peter Schweizer, Jörg Neugebauer, Gerhard Dehm   +4 more
wiley   +1 more source

Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations. [PDF]

J Phys Chem Lett
Mitoli D, Erba A, Barone V, Mendolicchio M.   +3 more
europepmc   +1 more source

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory. [PDF]

Int J Mol Sci, 2023
Rock CA, Tschumper GS.
europepmc   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source