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On the Reaction Mechanism of the Complete Intermolecular O2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands
(Chemistry - A European Journal, 2018)
Saddle-shaped macrocycle distortion and symmetry decrease in cobalt (II) meso-tetraphenylporphyrin: structure of a dichloromethane solvate and DFT calculations
(Elsevier BVAmsterdam, 2014-11)
Many studies about porphyrins have emerged in recent years, including studies using porphyrins as building blocks for supramolecular assemblies. Understanding new solid state forms of porphyrins and the elucidation of their ...
Características antropométricas dos pés de indivíduos idosos
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Fisioterapia - PPGFt, 2007-12-03)
The changes due to senescence induce anatomical modifications in the foot which leading the older persons to have difficulty to find comfortable and safe shoes. The aims of this study were to identify the peculiar ...
Theoretical calculations of a new potential energy surface for the H + Li2 reaction
(Elsevier, 2010)
We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from full
configuration interaction and pseudo-potential calculations. The electronic energies were computed
using an atomic ...
Methodological Proposal For Prioritization Ranking Of Municipalities For Implantation Of Payment For Environmental Services Programs
(Universidade Estadual de Campinas, 2016)
Time-dependent wave packet calculation of the LiH + H reactive scattering on a new potential energy surface
(2009)
A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantum wave packet calculation for LiH+H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis ...
Full-dimensional analytical ab initio potential energy surface of the ground state of HOI
(AMER INST PHYSICS, 2011)
Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct ...
A Set of Linear Equations to Calculate the Steady-State Operation of an Electrical Distribution System
(Ieee, 2011-01-01)
In this paper, the calculation of the steady-state operation of a radial/meshed electrical distribution system (EDS) through solving a system of linear equations (non-iterative load flow) is presented. The constant power ...
Dynamics of H2 Eley-Rideal abstraction from W(110): Sensitivity to the representation of the molecule-surface potential
(American Institute of Physics, 2014-07-08)
Dynamics of the Eley-Rideal (ER) abstraction of H2 from W(110) is analyzed by means of quasi-classical trajectory calculations. Simulations are based on two different molecule-surface potential energy surfaces (PES) ...