Search results for "DFT/B3LYP"

Found 6 publication records. Showing 6 according to the selection in the facets

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
75	Hassan H. Abdallah, Ponnadurai Ramasami	First Principle Study of the Anti- and Syn-Conformers of Thiophene-2-Carbonyl Fluoride and Selenophene-2-Carbonyl Fluoride in the Gas and Solution Phases.	ICCS (2)	2009	DBLP DOI BibTeX RDF	Thiophene-2-carbonyl fluoride, Selenophene-2-carbonyl fluoride, MP2, DFT/B3LYP, energy difference, rotational barrier, solvent effect
75	Ponnadurai Ramasami	First Principle Gas Phase Study of the Trans and Gauche Rotamers of 1, 2-Diisocyanoethane, 1, 2-Diisocyanodisilane and Isocyano(isocyanomethyl)silane.	ICCS (2)	2008	DBLP DOI BibTeX RDF	1 & 2-diisocyanoethane, 1 & 2-diisocyanodisilane and isocyano (isocyano-methyl)silane, MP2, DFT/B3LYP, energy difference, rotational barrier
48	M. Ramalingam, K. Ramasami, Ponnambalam Venuvanalingam, J. Swaminathan	Ab Initio and DFT Investigations of the Mechanistic Pathway of Singlet Bromocarbenes Insertion into C-H Bonds of Methane and Ethane.	International Conference on Computational Science (2)	2007	DBLP DOI BibTeX RDF	bromocarbenes, ab initio, DFT, insertions, IRC
43	Keyra L. Davila, Luis E. Seijas, Rafael B. de Almeida, Luis Rincón	The performance of HF and DFT/B3LYP in the estimation of the radiative efficiencies of greenhouse gases.	J. Comput. Methods Sci. Eng.	2017	DBLP DOI BibTeX RDF
43	Jakub Bielecki, Ewelina Lipiec	Basis set dependence using DFT/B3LYP calculations to model the Raman spectrum of thymine.	J. Bioinform. Comput. Biol.	2016	DBLP DOI BibTeX RDF
36	Anna Amat, Antonio Sgamellotti, Simona Fantacci	Theoretical Study of the Structural and Electronic Properties of Luteolin and Apigenin Dyes.	ICCSA (1)	2008	DBLP DOI BibTeX RDF	MP2, flavones, flavonoids, apigenin, luteolin, electronic structure, DFT

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