Results 161 to 170 of about 22,611,724 (309)

Crystal structures and hydrogen-bonding analysis of a series of solvated ammonium salts of molybdenum(II) chloride clusters. [PDF]

Acta Crystallogr E Crystallogr Commun, 2019
Johnston DH, Agho I.
europepmc   +1 more source

Affecting the Properties of Copper–Graphene Electroconductive Composite by Severe Plastic Deformation

Advanced Engineering Materials, EarlyView.
Copper‐based composites enhanced with carbon feature convenient mechanical properties and favorable electric conductivity. Processing via deformation and thermomechanical treatments can introduce advantageous microstructures further enhancing their performance. Herein, copper–graphene powder‐based composites are directly consolidated via rotary swaging
Radim Kocich, Lenka Kunčická, Pavel Czernek, Zifan Wang   +3 more
wiley   +1 more source

Conformational behaviour, intra-molecular hydrogen bonding, gas phase acidities and hydrolysisstudy of fibrate-type antihyperlipidemic drugs

Current Issues in Pharmacy and Medical Sciences, 2012
A theoretical study on fibrate-type drugs in gas phase is presented. All stable conformations of fibric acid (as common and active moiety of these drugs) were identified and optimized at B3LYP/6-31+g(d) level.
Łukasz Komsta, Robert Skibiński, Anna Maria Gierczak   +2 more
doaj  

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

A Theoretical Investigation on the Hydrogen Bond Based on the GLED Method of Bonding Analysis. [PDF]

J Comput Chem
Borocci S, Grandinetti F, Sanna N, Zazza C.   +3 more
europepmc   +1 more source

Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis. [PDF]

J Phys Chem C Nanomater Interfaces, 2019
Rohling RY, Tranca IC, Hensen EJM, Pidko EA.   +3 more
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

Correction to "N-Heterocyclic Carbene-Ag(I)-Phosphine Complexes: Comprehensive Synthesis, Characterization, and Bonding Analysis via Density Functional Theory". [PDF]

ACS Omega
Neshat A, Yousefshahi MR, Cheraghi M, Eigner V, Dusek M.   +4 more
europepmc   +1 more source

First-Principles Study of Piezoelectric Properties and Bonding Analysis in (Mg, X, Al)N Solid Solutions (X = Nb, Ti, Zr, Hf). [PDF]

ACS Omega, 2019
Hirata K, Yamada H, Uehara M, Anggraini SA, Akiyama M.   +4 more
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source