From owner-chemistry@ccl.net Thu Jan 24 02:17:00 2008 From: "jitrayut jitonnom jitrayut.018]![gmail.com" To: CCL Subject: CCL: Potential Surface Scan Message-Id: <-36104-080124011433-9108-em5pTxP4vAx7vF19ejgd+A]![server.ccl.net> X-Original-From: "jitrayut jitonnom" Content-Type: multipart/alternative; boundary="----=_Part_8309_9362318.1201153689109" Date: Thu, 24 Jan 2008 12:48:09 +0700 MIME-Version: 1.0 Sent to CCL by: "jitrayut jitonnom" [jitrayut.018(-)gmail.com] ------=_Part_8309_9362318.1201153689109 Content-Type: text/plain; charset=TIS-620 Content-Transfer-Encoding: base64 Content-Disposition: inline QWdhaW4uIEkgc3RpbGwgaGF2ZSBvbmUgbGFzdCBxdWVzdGlvbiB0byBhc2sgeW91IHNpbmNlIEkg c3RpbGwgbmV3IGZvciB0aGlzCm1ldGhvZC4gQW55IGNvbW1lbnRzIGZyb20gdGhlIGV4cGVydCBt YWtlIG1lIHZlcnkgcHJvdWQgYW5kIGhhcHB5LgoKTXkgcXVlc3Rpb24gaXMgIiBIYXZlIHlvdSBl eHBlcmllbmNlZCBmb3IgdGhlIFBvdGVudGlhbCBTdXJmYWNlIFNjYW4gdGhhdCBkbwptb3JlIHRo YW4gb25lIHBhcmFtZW50ZXJzID8gSW4gbXkgd29yayBpIHNjYW4gdGhlIGRpaGVkcmFsIGFuZ2xl 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jitonnom" Content-Type: multipart/alternative; boundary="----=_Part_8222_13250843.1201152952684" Date: Thu, 24 Jan 2008 12:35:52 +0700 MIME-Version: 1.0 Sent to CCL by: "jitrayut jitonnom" [jitrayut.018#gmail.com] ------=_Part_8222_13250843.1201152952684 Content-Type: text/plain; charset=TIS-620 Content-Transfer-Encoding: base64 Content-Disposition: inline VEhBTktTIGZvciBhbGwgeW91ciBzdWdnZXN0aW9ucy4KClRoaXMgaXMgdmVyeSBoZWxwZnVsIGZv ciBtZS4KCkJlc3QgcmVnYXJkcywKCkppdHJheXV0CgotLS0tLS0tLS0tIEZvcndhcmRlZCBtZXNz YWdlIC0tLS0tLS0tLS0KRnJvbTogSmVucyBTcGFuZ2V0LUxhcnNlbiBzcGFuZ2V0I3J1Yy5kayA8 b3duZXItY2hlbWlzdHJ5QGNjbC5uZXQ+CkRhdGU6IMEupC4gMjMsIDIwMDggNDowMCDLxdGn4LfV 6MKnClN1YmplY3Q6IENDTDpHOiBQb3RlbnRpYWwgU3VyZmFjZSBTY2FuClRvOiAiSml0b25ub20s ICBKaXRyYXl1dCAtaWQjMzMyLSIgPGppdHJheXV0LjAxOEBnbWFpbC5jb20+CgoKU2VudCB0byBD Q0wgYnk6IEplbnMgU3BhbmdldC1MYXJzZW4gW3NwYW5nZXQqXypydWMuZGtdCgoKRGVhciBKaXRy YXl1dCwKCnRoaXMgaGFwcGVucyBhbGwgdGhlIHRpbWUhIElmIHlvdSBhcmUgdW5sdWNreSwgYW5k 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CCL:G: spherical vs. cartesian d,f functions Message-Id: <-36106-080124085614-6955-VHmze8aBiSsdZ5Ikq6lgrg#server.ccl.net> X-Original-From: "Andrea Ciccioli" Date: Thu, 24 Jan 2008 08:56:10 -0500 Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli{}uniroma1.it] Dear all, I am doing Coupled Cluster and DFT calculations on small intermetallic molecules using cc-pVTZ basis set (with pseudopotentials for heavier atoms) with the Gaussian 03 program. Since these basis sets were all optimized by the authors of original papers using pure spherical d and f functions (5D and 7F functions), I usually use these functions in my calculations. However, I have also tried to use cartesian functions with these basis sets by adding the keyword 6D 10F. The outcome is a total energy value which is LOWER than that obtained by pure functions. I dont know honestly what procedure Gaussian use to interconvert between different types of functions I wonder: 1. Should the resulting total energy be in principle identical regardless the functions used? Do they differ only owing to numerical errors ? 2. Is it in principle WRONG to use cartesian functions in basis sets which were originally optimized with pure functions ? Or is it only "not recommended" ? Or rather the lower energies so obtained would suggest instead to use cartesian functions ? Can anyone give me some help/elucidation? Thank you to all Regards from Italy Andrea Ciccioli Department of Chemistry Sapienza University of Roma From owner-chemistry@ccl.net Thu Jan 24 10:26:00 2008 From: "Wendy A Warr wendy]~[warr.com" To: CCL Subject: CCL: Call for CINF Scholarship applications Message-Id: <-36107-080124102303-7622-OKi/gbJOmUpIL7Hhac9T7A.@.server.ccl.net> X-Original-From: "Wendy A Warr" Date: Thu, 24 Jan 2008 10:22:59 -0500 Sent to CCL by: "Wendy A Warr" [wendy]~[warr.com] Submitted on behalf of Guenter Grethe 2008 CINF Scholarship for Scientific Excellence Sponsored by FIZ Chemie Berlin The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by FIZ Chemie Berlin is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Three scholarships valued at $1,000 each will be given out at the 236th ACS National Meeting in Philadelphia, August 17 -21, 2008. Applicants have to be enrolled at a certified college or university. They have to present a poster during the Sci-Mix session at the National Meeting. Abstracts for the posters have to be submitted electronically through OASYS before March 24, 2008. Please, go to http://oasys.acs.org/acs/236nm/cinf/papers/index.cgi and click on Sci-Mix. To enter your abstract, just follow the instructions. At the same time, inform the Chair of the selection committee, Guenter Grethe at ggrethe,,comcast.net, that you are applying for a scholarship. Additionally, a 2,000-word long abstract describing the work to be presented has to be sent in electronic form to the Chair of the selection committee by June 15, 2008. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced at the meeting. The contents shall reflect upon the student's work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked "Winner of the CINF-FIZ Chemie Berlin Academic Scientific Excellence" at the poster session. From owner-chemistry@ccl.net Thu Jan 24 11:03:00 2008 From: "Paulo Abreu qtabreu**ci.uc.pt" To: CCL Subject: CCL:G: spherical vs. cartesian d,f functions Message-Id: <-36108-080124105552-21715-YXTZpTquWN8nmlvJpV/kZw_-_server.ccl.net> X-Original-From: "Paulo Abreu" Content-Type: multipart/alternative; boundary="----=_Part_366_22012695.1201186567932" Date: Thu, 24 Jan 2008 14:56:07 +0000 MIME-Version: 1.0 Sent to CCL by: "Paulo Abreu" [qtabreu|*|ci.uc.pt] ------=_Part_366_22012695.1201186567932 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello Andrea On Jan 24, 2008 1:56 PM, Andrea Ciccioli andrea.ciccioli-*-uniroma1.it < owner-chemistry:_:ccl.net> wrote: > > Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli{}uniroma1.it] > Dear all, > I am doing Coupled Cluster and DFT calculations on small intermetallic > molecules using cc-pVTZ basis set (with pseudopotentials for heavier atoms) > with the Gaussian 03 program. > Since these basis sets were all optimized by the authors of original > papers using pure spherical d and f functions (5D and 7F functions), I > usually use these functions in my calculations. > However, I have also tried to use cartesian functions with these basis > sets by adding the keyword 6D 10F. The outcome is a total energy value which > is LOWER than that obtained by pure functions. Coupled cluster calculations are not variational, so you cannot say that by obtaining a lower energy, the results is "closer" to the "real" ones. If you augment the basis set with more functions, the results for variational calculations will be better because you have more elements in your basis and thus more flexibility. ( You can look for the "MacDonnald theorem" for more details) > > I dont know honestly what procedure Gaussian use to interconvert between > different types of functions > I wonder: > 1. Should the resulting total energy be in principle identical regardless > the functions used? Do they differ only owing to numerical errors ? > 2. Is it in principle WRONG to use cartesian functions in basis sets which > were originally optimized with pure functions ? Or is it only "not > recommended" ? Or rather the lower energies so obtained would suggest > instead to use cartesian functions ? I would say it is wrong to do so. Because in cartesian space you have more functions than in spherical harmonics space. And the basis set was optimized for spherical space. Besides that, you can have numerical unstabilities when doing so. For 6D you have xx,yy,zz,xy,xz and yz components, but the sum of the square terms is a "s"-type function. So I wouldnt do that. Hope this helps Paulo ------=_Part_366_22012695.1201186567932 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello Andrea

On Jan 24, 2008 1:56 PM, Andrea Ciccioli andrea.ciccioli-*-uniroma1.it <owner-chemistry:_:ccl.net> wrote:

Sent to CCL by: "Andrea  Ciccioli" [andrea.ciccioli{}uniroma1.it]
Dear all,
I am doing Coupled Cluster and DFT calculations on small intermetallic molecules using cc-pVTZ basis set (with pseudopotentials for heavier atoms) with the Gaussian 03 program.
Since these basis sets were all optimized by the authors of original papers using pure spherical d and f functions (5D and 7F functions), I usually use these functions in my calculations.
However, I have also tried to use cartesian functions with these basis sets by adding the keyword 6D 10F. The outcome is a total energy value which is LOWER than that obtained by pure functions.
Coupled cluster calculations are not variational, so you cannot say that by obtaining a lower energy, the results is "closer" to the "real" ones.
If you  augment the basis set with more functions, the results for variational calculations will be better because you have more elements in your basis and thus more flexibility. ( You can look for the "MacDonnald theorem" for more details)

I dont know honestly what procedure Gaussian use to interconvert between different types of functions
I wonder:
1. Should the resulting total energy be in principle identical regardless the functions used? Do they differ only owing to numerical errors ?
2. Is it in principle WRONG to use cartesian functions in basis sets which were originally optimized with pure functions ? Or is it only "not recommended" ? Or rather the lower energies so obtained would suggest instead to use cartesian functions ?
I would say it is wrong to do so. Because in cartesian space you have more functions than in spherical harmonics space. And the basis set was optimized for spherical space. Besides that, you can have numerical unstabilities when doing so. For 6D you have xx,yy,zz,xy,xz and yz components, but the sum of the square terms is a "s"-type function. So I wouldnt do that.
Hope this helps
Paulo


------=_Part_366_22012695.1201186567932-- From owner-chemistry@ccl.net Thu Jan 24 11:35:00 2008 From: "David Sherrill sherrill[a]gatech.edu" To: CCL Subject: CCL: Georgia Tech Summer Theory Program 2008 Message-Id: <-36109-080124110325-27926-u41YKpoYMtQqyTTcLlWbPg(~)server.ccl.net> X-Original-From: "David Sherrill" Date: Thu, 24 Jan 2008 11:03:21 -0500 Sent to CCL by: "David Sherrill" [sherrill^gatech.edu] Georgia Tech will host its annual Summer Theory Program as part of its NSF-sponsored Research Experiences for Undergraduates (REU) program in chemistry and biochemistry. The ten-week program runs from May 19 to July 25 and is open to students who will be in their junior or senior years during the 2007-2008 academic year. Theory students will work with Professors David Sherrill, Rigoberto Hernandez, or Jean-Luc Bredas in the areas of electronic structure theory, nonequilibrium dynamics, or the electronic properties of organic materials. The research experience is supplemented by an introductory lecture series in theoretical chemistry. Successful applicants will receive a stipend of $4000, a travel allowance, and housing. Further details are available at http://vergil.chemistry.gatech.edu/opp/summer.html The deadline for applications is February 15, 2008. -- C. David Sherrill, Ph.D. Associate Professor School of Chemistry & Biochemistry and Division of Computational Science and Engineering Georgia Institute of Technology www.chemistry.gatech.edu/faculty/sherrill/ sherrill|,|gatech.edu, tel: 404-894-4037, fax: 404-894-7452 From owner-chemistry@ccl.net Thu Jan 24 12:20:01 2008 From: "Pierre Archirel pierre.archirel(_)lcp.u-psud.fr" To: CCL Subject: CCL:G: spherical, vs cartesian Message-Id: <-36110-080124104213-15455-VuxkDEQQpfR/RU88oDVRWQ=-=server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 24 Jan 2008 16:56:10 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel _ lcp.u-psud.fr] This is an answer to A. Ciccioli: 1- an energy calculated with some basis and the "6d" keyword MUST be lower than the energy with the same ground basis and the "5d" keyword, simply because in the first case the basis is larger, with 6-5=1 function more, of the type (x^2+y^2+z^2)exp(-ar^2). This additional function is not an "s" function, but it is spherical and interacts with the s part of the basis. 2- All the "optimised" bases have been optimised with the "5d" or the "6d" possibilities, and users should be aware of it. I acknowledge I am not always. 3- the question is: if you use with "5d" a basis optimised with "6d" then your "s" basis can be poor, because the additional spherical function (see point 1) is missing. Now if you use with "6d" a basis optimised with "5d" then the "s" part of your basis can be overcomplete, because you add the additional spherical function to the "s" part of the basis. 4- the worst calculations are obtained if you mix "5d" and "6d" steps. This is not so difficult to do, for example if you use Gaussian: if you give #... 6-31g(d)... then the default is "5d" if you now give: # ... gen... ... C 0 6-31g(d) *** then the default is "6d" Good luck! Pierre __________________________________________________________ Pierre Archirel Groupe de Chimie Théorique Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay Cedex France pierre.archirel%lcp.u-psud.fr __________________________________________________________ From owner-chemistry@ccl.net Thu Jan 24 12:54:00 2008 From: "Green Power powergreen]^[gmail.com" To: CCL Subject: CCL: About Visualization Nth step of partial geometry optimization in G03 Message-Id: <-36111-080124124456-1789-FjCsXO60OQbd2Qvc1cO8Jg{:}server.ccl.net> X-Original-From: "Green Power" Content-Type: multipart/alternative; boundary="----=_Part_25511_24904081.1201196684182" Date: Thu, 24 Jan 2008 12:44:44 -0500 MIME-Version: 1.0 Sent to CCL by: "Green Power" [powergreen#gmail.com] ------=_Part_25511_24904081.1201196684182 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear All, Is it possible to visualize Nth step of partial geometry optimization using checkpoint file. If so, how to do that? Thanks. Tian ------=_Part_25511_24904081.1201196684182 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear All,

Is it possible to visualize Nth step of partial geometry optimization using checkpoint file. If so, how to do that?
Thanks.

Tian
------=_Part_25511_24904081.1201196684182-- From owner-chemistry@ccl.net Thu Jan 24 13:30:01 2008 From: "xiongjian wu xjwu*|*unlserve.unl.edu" To: CCL Subject: CCL:G: spherical vs. cartesian d,f functions Message-Id: <-36112-080124113944-21639-8bfiS8nOZVYQF0AvdkhSyA(a)server.ccl.net> X-Original-From: "xiongjian wu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 24 Jan 2008 09:33:29 -0600 MIME-Version: 1.0 Sent to CCL by: "xiongjian wu" [xjwu-.-unlserve.unl.edu] My 2 cents, 1) A lower energy can be always got when you add more functions to existing basis set. Because more functions are used, the better atoms are described. When you can not get even lower energy, basis set is considered to be "completed". 2) The other possible thing is the original basis sets are optimized by using other methods (ie, HF, CISD ...). When you use different method, the exponents of the basis set may be off a little bit. -----Original Message----- > From: owner-chemistry---ccl.net [mailto:owner-chemistry---ccl.net] Sent: Thursday, January 24, 2008 7:56 AM To: Wu, Xiongjian Subject: CCL:G: spherical vs. cartesian d,f functions Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli{}uniroma1.it] Dear all, I am doing Coupled Cluster and DFT calculations on small intermetallic molecules using cc-pVTZ basis set (with pseudopotentials for heavier atoms) with the Gaussian 03 program. Since these basis sets were all optimized by the authors of original papers using pure spherical d and f functions (5D and 7F functions), I usually use these functions in my calculations. However, I have also tried to use cartesian functions with these basis sets by adding the keyword 6D 10F. The outcome is a total energy value which is LOWER than that obtained by pure functions. I dont know honestly what procedure Gaussian use to interconvert between different types of functions I wonder: 1. Should the resulting total energy be in principle identical regardless the functions used? Do they differ only owing to numerical errors ? 2. Is it in principle WRONG to use cartesian functions in basis sets which were originally optimized with pure functions ? Or is it only "not recommended" ? Or rather the lower energies so obtained would suggest instead to use cartesian functions ? Can anyone give me some help/elucidation? Thank you to all Regards from Italy Andrea Ciccioli Department of Chemistry Sapienza University of Romahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jan 24 16:26:00 2008 From: "Konstantin Kudin konstantin_kudin**yahoo.com" To: CCL Subject: CCL:G: spherical vs. cartesian d,f functions Message-Id: <-36113-080124161511-3670-wB8gLMkBhBkRuc5OGX7INg() server.ccl.net> X-Original-From: Konstantin Kudin Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 24 Jan 2008 12:14:55 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Konstantin Kudin [konstantin_kudin%a%yahoo.com] Hi all, Since I seem to have a different answer from the ones I see already posted, I'll chime in. In 6d Cartesian, one combination is of the 's' symmetry. This 's' function happens to be rather diffuse, a lot more diffuse than a "true" 's' function with the same exponent. Furthermore, this 's' function often covers the same basis set space as some combination of "true" 's' functions from the same basis set. The end result of all this is an added small overlap matrix eigenvalue due to this 's' out of 'd's, possibly a lot smaller than other eigenvalues for the same basis set are. And such an addition usually means not so pleasant things, not as much for the results themselves, but for the internal mechanics of the code itself. Specifically, the code might want (or need!) to throw out this extra combination due to its smallness, so one might as well go for '5d' before the code does it implicitly. Note that usually the 's' space in a given basis set is quite well optimized without the need for the extra 's' coming from 'd's, so even if the basis set was optimized for '6d', it should work with '5d' just fine. In any event, the original optimization should be sufficiently robust to tolerate an addition or loss of some extra 's' (which does not do too much anyway). Here is a somewhat pathological example of the overlap eigenvalue issue, 3D periodic UO2 solid, U2O4 unit cell, with some basis set (with 'd' and 'f'): 5d, 7f : 230 basis functions 6d, 10f : 272 basis functions Small overap eigenvalues: 6d, 10f : Fn 1 2 3 4 5 6 7 Min 8.5D-09 1.2D-08 1.3D-08 1.4D-08 1.5D-08 1.8D-08 1.8D-08 ... Fn 36 37 38 39 40 41 42 Min 1.1D-04 1.6D-04 1.7D-04 1.9D-04 2.0D-04 3.5D-04 3.5D-04 Fn 43 44 45 46 47 48 49 Min 3.8D-04 3.9D-04 4.3D-04 4.5D-04 4.6D-04 5.2D-04 2.2D-03 5d, 7f : Fn 1 2 3 4 5 6 7 Min 2.9D-04 2.9D-04 2.9D-04 3.2D-04 3.2D-04 3.4D-04 6.4D-04 So with (6d,10f) it is pretty clear that some functions need to be thrown out, the 8.5D-09 eigenvalue cannot be kept. However, it is hard to do it cleanly - the code will use some arbitrary threshold and will get rid of some combinations. Therefore it is just easier to go with (5d,7f), and avoid the possibility of some noise added to the energy differences if the code decided to throw out some low eigenvalue basis function combination in one geometry, but not in the other. I suspect I have given here more details that were requested :-) Sincerely, Konstantin --- "Andrea Ciccioli andrea.ciccioli-*-uniroma1.it" wrote: > > Sent to CCL by: "Andrea Ciccioli" [andrea.ciccioli{}uniroma1.it] > Dear all, > I am doing Coupled Cluster and DFT calculations on small > intermetallic molecules using cc-pVTZ basis set (with > pseudopotentials for heavier atoms) with the Gaussian 03 program. > Since these basis sets were all optimized by the authors of original > papers using pure spherical d and f functions (5D and 7F functions), > I usually use these functions in my calculations. > However, I have also tried to use cartesian functions with these > basis sets by adding the keyword 6D 10F. The outcome is a total > energy value which is LOWER than that obtained by pure functions. > I dont know honestly what procedure Gaussian use to interconvert > between different types of functions > I wonder: > 1. Should the resulting total energy be in principle identical > regardless the functions used? Do they differ only owing to numerical > errors ? > 2. Is it in principle WRONG to use cartesian functions in basis sets > which were originally optimized with pure functions ? Or is it only > "not recommended" ? Or rather the lower energies so obtained would > suggest instead to use cartesian functions ? > Can anyone give me some help/elucidation? > Thank you to all > Regards from Italy > Andrea Ciccioli > Department of Chemistry > Sapienza University of Roma > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > ____________________________________________________________________________________ Looking for last minute shopping deals? Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping From owner-chemistry@ccl.net Thu Jan 24 17:31:01 2008 From: "Curt M. Breneman brenec:-:rpi.edu" To: CCL Subject: CCL: ACS New Orleans: Announcement of Winners - Hewlett Packard Outstanding Junior Faculty Award - Spring 2008 Message-Id: <-36114-080124170511-30165-8BGWz6bLCrYazSdRpU+21A{:}server.ccl.net> X-Original-From: "Curt M. Breneman" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0067_01C85EA2.03F83450" Date: Thu, 24 Jan 2008 15:58:51 -0500 MIME-Version: 1.0 Sent to CCL by: "Curt M. Breneman" [brenec:-:rpi.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0067_01C85EA2.03F83450 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Colleagues, Please join me in congratulating our most recent five winners of the ACS COMP Division's Hewlett Packard Outstanding Junior Faculty Award. The Executive Committee of the COMP Division also wishes to thank Hewlett Packard for sponsoring this award. The winners are: Wei Yang, "Problem Oriented Sampling Design Towards Quantitative Biomolecular Simulations" Department of Chemistry and Biochemistry, Institute of Molecular Biophysics, School of Computational Science, Florida State University, Tallahassee, FL 30306 Micah L. Abrams, "Determination of absolute configuration in solution" Department of Chemistry, University of Central Arkansas, Laney Hall, Conway, AR 72035 Orlando Acevedo, "Advances in potentials of mean force methodology for organic and biological simulations" Department of Chemistry and Biochemistry, Auburn University, 179 Chemistry Building, Auburn, AL 36849-5312 So Hirata, "Predictive electronic and vibrational many-body methods" Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL 32611-8435 Shuxing (King) Zhang, "Integration of a bioinformatics approach to high-throughput docking and its dpplication to the discovery of novel TNF receptor-associated factor 6 (TRAF6) inhibitors" Department of Experimental Therapeutics, MD Anderson Cancer Center, 1515 Holcombe Blvd. - Unit 36, Houston, TX 77030 This award is designed to recognize early success and academic potential in computational chemists who are on the tenure track, but had not yet received tenure at the time of their nomination for the award. The award consists of a check for $1,000, a special gift from Hewlett Packard and recognition at the COMP poser session awards ceremony. Please come by the COMP Poster session on Tuesday evening during the New Orleans ACS Meeting to congratulate the winners in person. Sincerely, Curt Breneman RPI Chemistry COMP Treasurer Director, RECCR Cheminformatics Center ------=_NextPart_000_0067_01C85EA2.03F83450 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

 

Please join me in congratulating our most recent five winners of the ACS COMP = Division’s

Hewlett = Packard Outstanding Junior Faculty Award.  The = Executive Committee of the COMP Division also wishes to thank Hewlett Packard for sponsoring this award.

 

The winners = are:

 

Wei Yang, “Problem = Oriented Sampling Design Towards Quantitative Biomolecular Simulations” = Department of Chemistry and Biochemistry, Institute of Molecular Biophysics, School = of Computational Science, Florida = State University, Tallahassee, FL 30306

=  

Micah L. Abrams, = “Determination of absolute configuration in solution” = Department of Chemistry, University of Central Arkansas, Laney Hall, Conway, AR = 72035

 

Orlando Acevedo, = “Advances in potentials of mean force methodology for organic and biological simulations” Department of Chemistry and = Biochemistry, Auburn University, 179 Chemistry Building, Auburn, AL 36849-5312

 

So = Hirata, Predictive electronic and vibrational many-body methods” = Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL 32611-8435

 

Shuxing (King) Zhang, “Integration of a bioinformatics approach to high-throughput = docking and its dpplication to the discovery of novel TNF receptor-associated factor = 6 (TRAF6) inhibitors” Department of Experimental Therapeutics, MD Anderson Cancer Center, 1515 Holcombe Blvd. - Unit 36, = Houston, TX 77030

 

This award is designed to = recognize early success and academic potential in computational chemists who are on the = tenure track, but had not yet received tenure at the time of their nomination = for the award.  The award consists of a check for $1,000, a special gift = > from Hewlett Packard and recognition at the COMP poser session awards = ceremony.

 

Please come by the COMP Poster = session on Tuesday evening during the New Orleans ACS Meeting to congratulate the = winners in person.

 

Sincerely,

 

Curt = Breneman

RPI = Chemistry

COMP = Treasurer

Director, RECCR Cheminformatics Center

 

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