Dear all, I just received the 48th Denver X-ray Conference program, and was astonished by the title of the D-092 conference : "Ab initio structure solution as...
48
dsimon5163@...
Jun 8, 1999 4:50 am
I am doing Rietveld refinement of some carbon compounds and need ti acquire one or more structures of the "Buckminister Fullerene" phase(s). Is there anyone...
49
Armel Le Bail
armel@...
Jun 8, 1999 6:33 am
... one or more structures of the "Buckminister Fullerene" phase(s). Is there anyone that has a literature reference to one or a data set of the crystal ...
50
Armel Le Bail
armel@...
Jun 8, 1999 7:15 am
Dear all, The ESPOIR version 2 software will be released in a few days. Major improvements are : - Fit possible on a pseudo powder pattern regenerated from ...
51
Armel Le Bail
armel@...
Jun 9, 1999 3:16 pm
The new ESPOIR 2.0 release has passed successfully the SDPD Round Robin sample II test (tetracycline hydrochloride) by the molecular replacement method. It can...
52
L. Cranswick
L.M.D.Cranswick@...
Jun 10, 1999 12:26 am
53
Dr. Jaap Vente
jaap@...
Jun 14, 1999 9:40 pm
Dear all, Being new member to an e-mail discussion list, we tend to introduce ourselves. It is never an easy things, as you do not know the etiquette of that...
54
Armel Le Bail
armel@...
Jun 14, 1999 11:47 pm
... Hello Jaap, welcome to the SDPD Mailing List, Direct method always need diffraction data. So few structures were really predicted and so many were truely...
55
Dr. Jaap Vente
jaap@...
Jun 15, 1999 1:44 pm
To continue the discussion. First of all I did not intend replace direct methods with Gulp, nor did I propose to throw the good old diffractometer in the bin....
56
Dr. Jaap Vente
jaap@...
Jun 15, 1999 1:47 pm
Dear Jaap, Thanks for copying me your email that you sent out. I would make a couple of comments. Firstly, I think it is rather optimistic to say that the...
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Armel Le Bail
armel@...
Jun 15, 1999 3:11 pm
Jaap wrote, ... Well, in this SDPD mailing list, we welcome any new concept provided our structure determination problems are finally solved. Combining...
58
Dr. Michael Berndt
berndt@...
Jun 15, 1999 4:10 pm
Dear Collegues, we tried to solve the structure of three Espoir example files (TeI, CuVO3, PbSO4). Unfortunately, no experimental diffraction data were...
59
Armel Le Bail
alb@...
Jun 15, 1999 5:22 pm
Dear SDPD mailing List Subscribers, Congratulations to the Endeavour team for the solution of TeI, CuVO3 and PbSO4. It is just fine if the Endeavour success...
60
Armel Le Bail
armel@...
Jun 16, 1999 7:34 am
Structure prediction is a very attactive subject to me. Indeed, effective structure prediction would suppress the need of so many things, including SDPD. ...
61
Kern Arnt
Arnt.Kern@...
Jun 21, 1999 10:43 am
... astonished by the title of >the D-092 conference: "Ab initio structure solution as part of the Rietveld refinement process" ... of an ab initio structure...
62
Armel Le Bail
alb@...
Jun 21, 1999 12:07 pm
... In a next step, you may also try to include indexation in your whole stuff, and call that "Rietveld method". And why not synthesis of the compound ?...
63
Gerhard Engel
gengel@...
Jun 21, 1999 1:57 pm
Further to your request for references on crystal structure prediction, here is a recent and comprehensive review: "Computer simulation to predict possible...
64
Armel Le Bail
alb@...
Jul 1, 1999 9:53 am
... Without any response from the authors, I obtained it by reading the P05/OD/001 abstract at : http://glabs.nd.rl.ac.uk/ The answer is : simulated annealing...
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Armel Le Bail
armel@...
Jul 1, 1999 5:39 pm
Hi, I am just reading the J. Appl. Cryst, Vol 32, Part 3 and there is an ab initio structure determination (pages 436-441) in which it is said : "the...
66
Armel Le Bail
armel@...
Jul 7, 1999 7:20 am
Li3RuO4 is cited a lot in the quite interesting book "Computer Modelling in Inorganic Crystallography" edited by C.R.A. Catlow (Academic Press). The structure...
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Dr. Michael Berndt
berndt@...
Jul 7, 1999 11:55 am
Dear Armel, Li3RuO4 was published by T.S.Bush, C.R.A. Catlow and P.D. Battle in J.Mater.Chem (1995) 5, 1269-1272 Published Crystal Structure Data: HMS P12/a1 ...
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Armel Le Bail
armel@...
Jul 9, 1999 7:29 am
So, in fact, the Li3RuO4 structure was predicted in the P1 space group (programs GASPP + GULP), once TREOR gave a monoclinic cell proposition. The final space...
69
Dr. Michael Berndt
berndt@...
Jul 12, 1999 9:43 am
... No problem. ENDEAVOUR finds the correct structure with 90% (18 of 20) success rate starting from P1 (each run takes about 20-30 minutes on a Pentium II...
70
(no author)
(no email address)
Jul 12, 1999 12:30 pm
... Li3RuO4 was really one of the more discussed examples in several chapters of the "Computer Modelling in Inorganic Crystallography" book (1995, Ed. C.R.A....
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Armel Le Bail
armel@...
Jul 14, 1999 5:27 pm
Robert E. Dinnebier just informed me that there are more than 90 (!) registrations for the Glasgow powder workshop, yet. ...
72
L. Cranswick
L.M.D.Cranswick@...
Jul 18, 1999 9:07 pm
73
L. Cranswick
L.M.D.Cranswick@...
Jul 21, 1999 1:11 am
74
John Twilley
jtwilley@...
Jul 21, 1999 4:34 am
I am seeking to purchase a relliable used Siemens D500 goniometer, tube and power supply, preferably with a position sensitive detector for powder work....
75
DSimon5163@...
Jul 21, 1999 2:09 pm
John You can contact JS Technical Services for used Siemans equipment. His e-mail address is JSTech1@.... He is a former Siemans technician that now ...
76
DSimon5163@...
Jul 22, 1999 8:15 pm
Hello I am doing consulting work in the area of quantitative xrd analysis and am in need of a copy of Wyckoff's six volumes on crystal structures. Does anyone...
