[Wien] Regarding electron density calculations

[Víctor Luaña Cabal]

On Fri, May 01, 2015 at 06:30:47PM +0200, Stefaan Cottenier wrote:
>
>> Should I mention again that...
>
> imho: yes, you should.
>
> Why not feeling happy that you get the opportunity to advertise your  
> work to someone who can benefit from it?

Stefaan,

1) That's what I just did!

2) Maybe I'm a little hard to understand? Too opaque sense of humor?
   Do I need some training on communication abilities?

3) Our group has worked on electron density since 1987.
   Our first article on the subject was published on a french journal
   now disappeared. Better I should say that the J. Chim. Phys. (Paris)
   merged with other journals that I don't remember now. Probably is
   now in the Springer or Elsevier  net.

   J. Chim. Phys. (Paris) 84 (1987) 871--874
   Electronic deformation density maps for manganese and chromium
   hexafluoride ions

4) Maybe decades have passed by and methods have improved a lot but
   I like what we did on that old article with antediluvian methods.

   Antediluvian? you would ask.
   Yes, I would say. In my region of Spain it rains abundantly.

5) If you want to see the last creations on electron density from my
   group look for any article by Ángel Martín-Pendás.

6) My last publicacion on electron density in solids was on a molecular
   crystal too big to treat with wien2k, or so I guess:

   J. Chem. Theory Comput. 10 (2014) 5010--5019
   Unraveling Interactions in Molecular Crystals Using Dispersion
   Corrected Density Functional Theory:
   The Case of the Epoxydihydroarsanthrene Molecules

   For the ones not recently trained in the opaque names of chemists
   (myself?) that's an AsO2 or SbO2 central body with two benzene or
   hexa-fluoro bencene wings to form a butterfly shaped molecule. The
   crystals and the molecules could be in an art gallery.

7) By the way, my last fully trained PhD, Alberto Otero-de-la-Roza,
   implemented the XDM method in quantum espresso that made the
   calculations possible. I'm highly proud of his achievements in
   California and Alberta!

8) So, I feel happily on holiday, and working like I love doing at home.

9) I even released today the new banner for this month ;-)

Best regards,
             Víctor

--
     .  .    "Research is to see what everybody else has seen, and to
    / `' \   think what nobody else has thought"-- Albert Szent-Gyorgi
   /(o)(o)\  
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   victor at fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/
             (being reworked)