In this work we provide a revision of the studies by Raman spectroscopy carried out by Prof. Hans Stammreich in the São Paulo University. The works of Prof. Stammreich are discussed focusing on the most important conclusion of each paper and the scientific issue at the time of publication. Approximately twenty-five papers are discussed, which were separated into four groups according to the investigated systems: metal carbonyls, halogens and inter-halogens, halogen compounds, and oxoanions.

Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently proposed in the literature. Theoretical foundations, basic approaches of computational methods, and dynamical properties typically calculated by MD and CFD are first presented in order to appreciate the similarities and differences between these two methods. Then, methods for coupling MD and CFD, and applications of hybrid simulations MD/CFD, are presented.

The role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best result for the dipole polarizability, obtained using the QCISD(T) scheme, indicates that the vibrational contribution is appreciable, amounting to ca. 10% of the total polarizability. Regarding the first hyperpolarizability, the vibrational contribution is even more important and has opposite sign in comparison with the electronic contribution.

Este trabalho trata da influência do pré-tratamento eletroquímico de eletrodos de diamante dopado com boro (DDB) em meio ácido, na eletrodeposição de platina. Pt não pôde ser eletrodepositada em eletrodos de DDB recém-preparados. Entretanto, pré-tratamentos baseados em varreduras de potenciais ou em polarizações anódicas a potencial constante em curtos intervalos de tempo ativaram o eletrodo para a deposição de Pt. O tratamento anódico desempenha diferentes papéis, de acordo com o tempo de tratamento: em tempos curtos, a deposição de Pt é aumentada, ao passo que tempos de polarização mais longos inibem o processo de eletrodeposição de Pt, originando, entretanto, depósitos com maior área superficial. Tais resultados são discutidos em termos de mudanças na hidrofilicidade da superfície do DDB, bem como na apassivação da superfície, provavelmente representada pela oxidação da mesma.

The influence of the substrate electrochemical pre-treatment in 0.5 mol L-1 H2SO4 on the Pt electrodeposition on boron-doped diamond, BDD, film electrodes was investigated. Platinum cannot be electrodeposited on a freshly prepared BDD electrode; however, potentiodynamic cycling or anodic potential steps at short times does activate the electrode. Anodic pre-treatment plays a dual role in the behavior of Pt deposition on BDD surfaces: Pt deposition is increased at short-term anodic pre-treatments, whereas at longer pre-treatment times Pt deposition was inhibited. These facts are explained in terms of wettability changes and passivation of the surface. Conversely, the oxide layer formed in these treatments increases the dispersion level of the catalyst.