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Dr. Yuri Alexandre Aoto

Post-Doc in the Group of Prof. Dr. A. Köhn

Room 7.102
Phone +49-(0)711-685-62985
Telefax +49-(0)711-685 64442
E-Mail E-Mail
Adress Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

 

Research Areas:


Multireference coupled-cluster

Global fitting of potential energy surfaces

Chemical dynamics

 

Publications:

  9.
Yuri Alexandre Aoto and Andreas Köhn
Revisiting the F + HCl → HF + Cl reaction using a multi reference coupled cluster method
  8. Yuri Alexandre Aoto and Andreas Köhn.
Internally contracted multireference coupled-cluster theory in a multistate framework

J. Chem. Phys. 144, 074103 (2016)
  7. Yuri A. Aoto and F. R. Ornellas.
Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics.
Theor. Chem. Acc. 133, 1547 (2014).
  6. A. G. S. de Oliveira-Filho, Y. A. Aoto and F. R. Ornellas.
Full-dimensional analytical ab initio potential energy surface of the ground state of HOI.
J. Chem. Phys. 135, 044308 (2011).
  5. Y. A. Aoto, A. G. S. de Oliveira-Filho, K. Franzreb and F. R. Ornellas.
Metastable BrO2+ and NBr2+ molecules in the gas phase.
J. Chem. Phys. 134, 104303 (2011).
  4. Y. A. Aoto, A. G. S. de Oliveira-Filho and F. R. Ornellas.
Isomers on the [H, S2, Cl] potential energy surface: a high-level investigation.
J. Mol. Sctruct. (THEOCHEM) 902, 90 (2009).
  3. T. V. Alves, Y. A. Aoto and F. R. Ornellas.
Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN+ and CNN-: a high-level theoretical investigation.
Mol. Phys. 108, 2061 (2010).
  2. A. G. S. de Oliveira-Filho, Y. A. Aoto and F. R. Ornellas.
New molecular species of potential interest to atmospheric chemistry: isomers on the [H, S2, Br] potential energy surface.
J. Phys. Chem. A 113, 1397 (2009).
   1. Y. A. Aoto and F. R. Ornellas.
Predicting new molecular species of potential interest to atmospheric chemistry: the isomers HSBr and HBrS.
J. Phys. Chem. A 111, 521 (2007).