Results 41 to 50 of about 764,877 (372)
Electrochemical Deposition of Copper on Epitaxial Graphene
Applied Sciences, 2020 Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics.
Ivan Shtepliuk +2 more
doaj +1 more source
Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
npj Computational Materials, 2020 Within density functional theory (DFT), adding a Hubbard U correction can mitigate some of the deficiencies of local and semi-local exchange-correlation functionals, while maintaining computational efficiency.
Maituo Yu +3 more
semanticscholar +1 more source
Computational predictions of energy materials using density functional theory [PDF]
, 2016 In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a ...
Jain, A, Persson, KA, Shin, Y
core +1 more source
Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities [PDF]
Journal of the Serbian Chemical SocietyThis study includes experimental, theoretical and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1-(diphenylmethylene)- 2-(2,3,4 ...
Aytaç Sertan
doaj +1 more source
Journal of Computational Chemistry, 2020 Previously, we introduced DFT‐D3(BJ)ωB97X‐V and ωB97M‐V functionals and assessed them for the GMTKN55 database [Najibi and Goerigk, J Chem. Theory Comput. 2018, 14, 5725].
A. Najibi, L. Goerigk
semanticscholar +1 more source
Acta Chimica Slovenica, 2021 Development of synthetic procedures for the preparation of 1,3,4-oxadiazole derivatives has always been in the interest of researchers as a result of their widespread biological activities. In this study, an ultrasound-assisted procedure was proposed for
Hamid Beyzaei +4 more
doaj +1 more source
Exploring the possibility of chemisorption of ethylene on graphene with and without defects [PDF]
Polyolefins Journal, 2023 The effect of structural defects on graphene interaction with other molecules is of high interest. In this study, the interaction of ethylene molecules with pristine graphene (PG) and defective graphenes including single (SVG) and double (DVG) vacancies,
Parisa Alamdari +2 more
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Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT [PDF]
, 2019 Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew.
Jan M. L. Martin, Golokesh Santra
semanticscholar +1 more source
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes [PDF]
, 2012 Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure.
Frederick R. Manby +4 more
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, 2012 Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
openaire +3 more sources