Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Valdemir Ludwig"'
Publikováno v:
The Journal of Physical Chemistry A. 127:3096-3103
Publikováno v:
Quarks: Brazilian Electronic Journal of Physics, Chemistry and Materials Science. 3:31-40
Through this work, we systematically studied the structural, vibrational and electronic properties of the fundamental state of the isolated thyroxine(3,5,3’,5-tetraiodothyronine). The minimum energy structures and properties were obtained using the
Autor:
Zélia Maria Da Costa Ludwig, Georgia M. A. Junqueira, Valdemir Ludwig, João Paulo Almeida de Mendonça, Fernando Sato, Alessandro Henrique de Lima, Welber G. Quirino
Publikováno v:
Graphene Technology. 5:1-8
In this work, solvent effects on graphene oxide (GO) in liquid water were analyzed in terms of hydrogen bonds and electronic properties. The sequential Monte Carlo/quantum mechanics simulation was used to generate the molecular structures of the GO s
Publikováno v:
Journal of Molecular Liquids. 347:117955
In this work, we report results for the structural solute–solvent, electrical and magnetic properties of xanthine derivatives: caffeine, paraxanthine and theophylline, considering the effects of polarization in water that represents the achievement
Autor:
Felipe Soares, Victor Rocha da Silva, Cassiano Batesttin Costa, Zélia Maria Da Costa Ludwig, Valdemir Ludwig, Marcela M. Rodrigues, Diogo Rúbio Sant’Anna das Dores, Virgílio de Carvalho dos Anjos
Publikováno v:
Vibrational Spectroscopy. 98:134-138
Raman and Fourier Transform infrared spectroscopy were used to study the vibrational spectra in commercial polyvinyl chloride (PVC) flexible films. In order to have insights of the PVC and the plasticizer structures, density functional theory calcula
Autor:
Zélia Maria Da Costa Ludwig, Fernando Sato, Alessandro Henrique de Lima, Lucas Modesto-Costa, João Paulo Almeira de Mendonça, Valdemir Ludwig, Welber G. Quirino
Publikováno v:
Journal of Molecular Liquids. 342:117429
In this study, graphene oxide (GO) was synthesized and the vibrational properties were characterized for the hydrated and lyofilized GO samples. Computational simulations of GO in water are carried out using a polarizable solute and explicit solvent
Autor:
Zélia Maria Da Costa Ludwig, Sylvio Canuto, Danillo Valverde, Herbert C. Georg, Valdemir Ludwig
Publikováno v:
Journal of Molecular Liquids. 319:114109
Amino acids exhibit their most important properties in aqueous environment in physiological conditions. These properties are related to their structural changes in water. Although several studies have been performed earlier for obtaining the structur
Autor:
Zélia Maria da Costa, Antonio Carlos Borin, Luis Serrano-Andrés, Valdemir Ludwig, Sylvio Canuto, Marcos Serrou do Amaral
Publikováno v:
Chemical Physics Letters. 492:164-169
The sequential Monte Carlo/CASPT2 approach was employed to investigate deactivation and emission processes from the lowest-lying ππ∗ and n π∗ excited states of 9H-adenine in aqueous solution. It is found that conical intersections connecting t
Autor:
Zélia Maria Da Costa Ludwig, Herbert C. Georg, Célia Regina da Costa, Valdemir Ludwig, Danillo Valverde
Publikováno v:
The Journal of Chemical Physics. 148:024305
At physiological conditions, myriads of biomolecules (e.g., amino acids, peptides, and proteins) exist predominantly in the zwitterionic structural form and their biological functions will result in these conditions. However these geometrical structu
Autor:
Luis Serrano-Andrés, Pedro B. Coto, Mercedes Rubio, Valdemir Ludwig, Manuela Merchán, Nicolas Ferré, Daniel Roca-Sanjuán, Gloria Olaso-Gonzalez
Publikováno v:
Pure and Applied Chemistry. 81:743-754
The accurate ab initio quantum chemical (QM) method multiconfigurational second-order perturbation (CASSPT2)/complete active space self-consistent field (CASSCF) has been used in conjunction with molecular mechanics (MM) procedures to compute molecul