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Chemistry in eriocaulaceae
(2008-03-01)
Eriocaulaceae is a pantropical family that comprises about 1100 species distributed in 11 genera. The infrafamilial relationships are still unsatisfactorily resolved, because of the tiny flowers and generalized morphology, ...
Ligand and structure-based modeling of passive diffusion through the blood-brain barrier
(Bentham Science Publishers B.V., 2018)
Amorphous ZrF4-a molecular dynamics study
(Elsevier B.V., 2014)
Amorphous ZrF4-a molecular dynamics study
(Elsevier B.V., 2014)
Coumarin derivatives as promising xanthine oxidase inhibitors
(Elsevier B.V., 2018)
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015-05-01)
In this study we examine the electronic and molecular structures of the [5(1) knot center dot center dot center dot(PF6)(10)](+) pentafoil knot system and report calculated interaction energies that result from halides (X ...
Entendendo estrutura molecular com a molécula de hidrogênio ionizada
(1999)
Understanding the molecular structure using the ionized hydrogen molecule. In this paper a general view about the modern molecular structure theory is developed discussing the ionized hydrogen molecule. We introduce some ...
Representation of molecular structures with persistent homology for machine learning applications in chemistry
Machine learning and high-throughput computational screening have been valuable tools in
accelerated first-principles screening for the discovery of the next generation of functionalized molecules and materials. The ...
ON THE USE OF THE WHOLE EIGENVALUE SPECTRUM TO OBTAIN SINGLE MOLECULE BAND STRUCTURES AND SOLID BAND GAPS FOR MOLECULAR ELECTRONICS STUDIES
(Sociedad Chilena de Química, 2006)
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
(1998-12-01)
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...