Dear A= ll,

I am trying to = investigate oxygen transport through LaFeO3 computationally but really lack= the understanding as to what I am doing. I have read the paper by Mun=CC= =83oz-Garc=C3=ADa et al., 2014 on oxygen transport in perovskite-type Solid= Oxide Fuel Cell Materials .... but realize that two processes - oxygen vacancy formation and oxygen migra= tion, is what is basically determined.

Are= there more to just determining these parameters or what. How is the oxygen= migration actually determined using Quantum Espresso?

Th= anks.

....

Isaac Wiafe Boateng

--1950671725-1611843033-1406654284=:95084-- From owner-chemistry@ccl.net Tue Jul 29 14:10:00 2014 From: "David Gallagher gallagher.da|-|gmail.com" To: CCL Subject: CCL: Turbomole Workshop, 13 Aug 2014, San Francisco Message-Id: <-50371-140729135132-1903-Np1N29HKwrzL+tbR4IOlCg|-|server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="------------070904090704060202070803" Date: Tue, 29 Jul 2014 10:51:18 -0700 MIME-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da^^gmail.com] This is a multi-part message in MIME format. --------------070904090704060202070803 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Still a few places left for the ACS Turbomole Workshop.... *Turbomole Workshop, 13 Aug 2014, San Francisco* During the ACS meeting in San Francisco there will be a Turbomole hands-on training session for chemists who want to learn more about this popular quantum chemistry package and it's capabilities. No prior Turbomole experience necessary. An evaluation copy of Turbomole will be provided, but please bring your own laptop. *Time:* 10am - noon, Wednesday 13th March 2014 *Venue:* Room 206, Moscone South (San Francisco ACS) *Registration:* The workshop is free but seats are limited so please email your registration toWorkshop|-|CACheResearch.com , and include name, affiliation, and location. URL: http://www.cacheresearch.com/aiche.html#training --------------070904090704060202070803 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Still a few places left for the ACS Turbomole Workshop....

Turbomole Workshop, 13 Aug 2014, San Francisco
During the ACS meeting in San Francisco there will be a Turbomole hands-on training session for chemists who want to learn more about this popular quantum chemistry package and it's capabilities. No prior Turbomole experience necessary. An evaluation copy of Turbomole will be provided, but please bring your own laptop.

Time: 10am - noon, Wednesday 13th March 2014
Venue: Room 206, Moscone South (San Francisco ACS)

Registration: The workshop is free but seats are limited so please email your registration to Workshop|-|CACheResearch.com, and include name, affiliation, and location.
URL: http://www.cacheresearch.com/aiche.html#training
--------------070904090704060202070803--