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Nanocluster collisions as a way to understand the role of d-shell polarization
(2012)
Collision processes between single gold and rhodium atoms and gold and rhodium nanoclusters, respectively, are used to study the interplay between the large elastic energies and the much smaller magnetic interactions. The ...
Uso da modelagem molecular na solução de problemas em química
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Química - PPGQ, 2014-08-29)
The studies presented herein show the use of molecular modelling coupled to spectroscopic data to tackle four different problems in organic chemistry. In the first study, the sulfonylation of the primary hydroxyl group of ...
Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework
(Elsevier Academic Press Inc, 2018-01)
In this work we project the Hamiltonian of an N-electron system onto a set of N-electron determinants cataloged by their seniority numbers and their excitation levels with respect to a reference determinant. We show that, ...
Apolipoprotein A-I configuration and cell cholesterol efflux activity of discoidal lipoproteins depend on the reconstitution process
(Elsevier, 2013-11-05)
Discoidal high-density lipoproteins (D-HDL) are critical intermediates in reverse cholesterol transport. Most of the present knowledge of D-HDL is based on studies with reconstituted lipoprotein complexes of apolipoprotein ...
Computer simulation of configurational properties of partially ionized polyelectrolytes
(Elsevier B.V., 1993-05-01)
Monte Carlo simulation methods were used in order to study the conformational properties of partially ionized polyelectrolyte chains with Debye-Hückel screening in 1:1 electrolyte solution at room temperature. Configurational ...
Rheological and structural study of salmon gelatin with controlled molecular weight
(MDPI, 2020)
This study explores the molecular structuring of salmon gelatin (SG) with controlled
molecular weight produced from salmon skin, and its relationship with its thermal and rheological
properties. SG was produced under di ...
Packing circles within ellipses
(Wiley-blackwellHobokenEUA, 2013)
Low-energy electron collisions with acetic acid
(Amer Physical SocCollege PkEUA, 2009)
H-1 Chemical Shift Differences Of Prelog-djerassi Lactone Derivatives: Dft And Nmr Conformational Studies
(ROYAL SOC CHEMISTRYCAMBRIDGE, 2015)
The boundedness of penalty parameters in an augmented Lagrangian method with constrained subproblems
(Taylor & FrancisAbingdon, 2012)