From owner-chemistry@ccl.net Fri Nov 23 07:02:00 2007 From: "C. Garoufalis garoufal[*]physics.upatras.gr" To: CCL Subject: CCL:G: Warning!!! Message-Id: <-35701-071122135957-21216-qA9v7MuNM4xnCzcTXoRekQ#server.ccl.net> X-Original-From: "C. Garoufalis" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 22 Nov 2007 19:58:51 +0200 MIME-Version: 1.0 Sent to CCL by: "C. Garoufalis" [garoufal,physics.upatras.gr] This probably means that your reference wavefunction (i.e. HF) is unstable. check the "stable" keyword in Gaussian manual. -- ------------------------------------------------------------------------------ Dr. Christos S. Garoufalis Dept. of Physics, Univ. of Patras, Greece email: garoufal]^[physics.upatras.gr URL: http://moleng.physics.upatras.gr/personnel/CSGaroufalis.html Tel. +30 2610 997729 ------------------------------------------------------------------------------ From owner-chemistry@ccl.net Fri Nov 23 07:37:00 2007 From: "Luis M Simon ls428,+,cam.ac.uk" To: CCL Subject: CCL:G: Trifluorotoluene PCM parameters Message-Id: <-35702-071123070949-16584-760VDPvCrfFAgaJLQTvnFg*server.ccl.net> X-Original-From: "Luis M Simon" Date: Fri, 23 Nov 2007 07:09:44 -0500 Sent to CCL by: "Luis M Simon" [ls428]_[cam.ac.uk] A very simple question, I have to use PCM with trifluorotoluene (CF3C6H5). Does anyone knows the parameters. I have found some values of real dielectic constants and manage to calculate solvent radius using volume calculation in gaussian (EPS=9.18, EPSINF=9.18, RSOLV=2.94, DENSITY=0.004906), but can be these parameters be used in PCM model or do they have to be modified? Thanks Luis From owner-chemistry@ccl.net Fri Nov 23 09:39:00 2007 From: "akef afaneh akef_afnh++yahoo.com" To: CCL Subject: CCL:G: How to Identify and correct for Hindered Rotors in G03 Message-Id: <-35703-071123093752-2085-B+QUbkPU0JklfCsL+EQILA*server.ccl.net> X-Original-From: akef afaneh Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1778797331-1195828659=:57618" Date: Fri, 23 Nov 2007 06:37:39 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: akef afaneh [akef_afnh#,#yahoo.com] --0-1778797331-1195828659=:57618 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Sabry; I do not know if I can help you to solve your problem or not. However, I need more information about your job to give you a suitable example. What I see here from the output massage is that the problem in the constrained mode # 2, so, the program gave you a message to redo the normal mode analysis with added constraints. You have also a problem in the number of degrees of freedom, these usually result when a certain degree of symmetry is used and the Gaussian recognizes another symmetry. When we study a TS species with unrecognized bond, Geom=Modify keyword is usually used. Akef Hello CCLers, I'm trying to correct for hindered rotation modes using the keyword Freq=HinderedRotor in G03. In fact I have no idea how to do that; I mean the identification and the correction. For the reactant the job terminated successfully but I don't know what I should get from the output. Fot the TS, the job failed with the following error message: --------------------------------------------------------------------------------- Check correspondance between vibrational and internal rotation modes frequencies in cm**-1 1 2 3 Frequencies --- 95.0468 155.4019 177.3364 -1474.4902 0.0101 0.0562 -0.0333 92.0838 -0.9973 0.4231 0.6332 136.3765 -0.2606 0.8307 0.3015 155.3244 0.4631 -0.8491 -0.9191 195.3921 -0.6826 0.4576 0.8660 343.8586 - 0.8442 0.7230 0.8824 ---------------------------------------------------------------------------- One-to-one correspondance not acheived Constrained mode 2 likely source of the problem Bond # Atoms 1 1 2 0.00000 2 2 3 0.07105 3 3 8 0.12548 4 8 9 0.74224 Freeze coordinate 27 Freeze coordinate 28 Freeze coordinate 29 Freeze coordinate 30 Redo normal mode analysis with added constraints Number of internal rotation degrees of freedom = 3 NNew= 7 NTest= 3 NB= 4 IFrz= 1 IBar= 1 ICyc= 0 Problem with the number of degrees of freedom Error termination via Lnk1e in C:\G03W\l716.exe at Sat Nov 10 22:37:32 2007. -------------------------------------------------------------------------------------------------------------------------------- I don't understand what the message means. I shall be very grateful if anyone can help me (using a simple example would be fine) Thank you in advance. Sabry Ahmed -- Sabry El-Taher Ahmed Cairo University Faculty of Science Department of Chemistry Cairo, Egypt. --------------------------------- Get easy, one-click access to your favorites. Make Yahoo! your homepage. --0-1778797331-1195828659=:57618 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Sabry;
I do not know if I can help you to solve your problem or not. However, I need more information about your job to give you a suitable example. What I see here from the output massage is that the problem in the constrained mode # 2, so, the program gave you a message to redo the normal mode analysis with added constraints. You have also a problem in the number of degrees of freedom, these usually result when a certain degree of symmetry is used and the Gaussian recognizes another symmetry.
When we study a TS species with unrecognized bond, Geom=Modify keyword is usually used.
 
Akef
 
Hello CCLers,

I'm trying to correct for hindered rotation modes using the keyword  Freq=HinderedRotor in G03.
In fact I have no idea how to do that; I mean the identification and the correction.  For the reactant the job terminated successfully
but I don't know what I should get from the output.  Fot the TS, the job failed with the following error message:
---------------------------------------------------------------------------------
 Check correspondance between vibrational and internal rotation modes
 frequencies in cm**-1
                           1         2         3
     Frequencies ---    95.0468  155.4019  177.3364
      -1474.4902         0.0101    0.0562   -0.0333
         92.0838        -0.9973    0.4231    0.6332
        136.3765        -0.2606    0.8307    0.3015
        155.3244         0.4631   -0.8491   -0.9191
        195.3921        -0.6826    0.4576    0.8660
        343.8586        - 0.8442    0.7230    0.8824
 ----------------------------------------------------------------------------
 One-to-one correspondance not acheived
 Constrained mode   2 likely source of the problem
 Bond #  Atoms
  1     1   2    0.00000
  2     2   3    0.07105
  3     3   8    0.12548
  4     8   9    0.74224
 Freeze coordinate  27
 Freeze coordinate  28
 Freeze coordinate  29
 Freeze coordinate  30
 Redo normal mode analysis with added constraints
 Number of internal rotation degrees of freedom =   3
 NNew=    7 NTest=    3 NB=    4 IFrz=    1 IBar=    1 ICyc=    0
 Problem with the number of degrees of freedom
 Error termination via Lnk1e in C:\G03W\l716.exe at Sat Nov 10 22:37:32
2007.
 --------------------------------------------------------------------------------------------------------------------------------
 
I don't understand what the message means.  I shall be very grateful if anyone can help me (using a simple example would be fine)
Thank you in advance.

Sabry Ahmed


--
Sabry El-Taher Ahmed
Cairo University
Faculty of Science
Department of Chemistry
Cairo, Egypt.

Get easy, one-click access to your favorites. Make Yahoo! your homepage. --0-1778797331-1195828659=:57618-- From owner-chemistry@ccl.net Fri Nov 23 10:39:00 2007 From: "Cyril Bauvais cyril.bauvais^-^u-psud.fr" To: CCL Subject: CCL:G: Warning!!: Message-Id: <-35704-071123051115-2180-hO+zlrHtAbyNg4QYPPGUzw|server.ccl.net> X-Original-From: Cyril Bauvais Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 23 Nov 2007 10:14:29 +0100 MIME-Version: 1.0 Sent to CCL by: Cyril Bauvais [cyril.bauvais-x-u-psud.fr] Dear Mohamed, I allready got this error message and found this answer from Gaussian Tech Support : http://www.ccl.net/chemistry/resources/messages/2002/04/23.005-dir/index.html maybe it can help you Cyril Bauvais mohamed aish mhmdaish ~~ yahoo.com a écrit : > Dear All; > I am doing a job with MP2 method and 6-31G* (opt.) for compounds > containing Br atoms. There is a warning massage, with each compound, > appear during running the job. This warning was: > **** Warning!!: The largest alpha MO coefficient is 0.19655825D+02 > Can anyone tell me why this warning appears? In addition, how can I > cancel it? > > Thanks > > > ------------------------------------------------------------------------ > Be a better pen pal. Text or chat with friends inside Yahoo! Mail. See > how. From owner-chemistry@ccl.net Fri Nov 23 11:14:01 2007 From: "Greef, T.F.A. de t.f.a.d.greef[A]tue.nl" To: CCL Subject: CCL:G: PCM: any reference? Message-Id: <-35705-071123050757-1929-8/uBRLEnlTCrS7r2KxhNfA,server.ccl.net> X-Original-From: "Greef, T.F.A. de" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 23 Nov 2007 11:07:30 +0100 MIME-Version: 1.0 Sent to CCL by: "Greef, T.F.A. de" [t.f.a.d.greef---tue.nl] Dear all, I found this reference by Tomasi and co workers discussing the relevance = of nonequilibrium solvent effects on the calculation of infrared = frequencies and intensities.=20 Does anyone know if Gaussian03 does this procedure when you calculate = the frequencies using the following input: freq rb3lyp/6-311+g(d,p) = scrf=3D(solvent=3Dchloroform) Nonequilibrium formulation of infrared frequencies and intensities in = solution: Analytical evaluation within the polarizable continuum model J. Chem. Phys. -- December 22, 2000 -- Volume 113, Issue 24, pp. = 11270-11279 Regards, Tom -----Original Message----- > From: owner-chemistry(-)ccl.net [mailto:owner-chemistry(-)ccl.net]=20 Sent: Tuesday, November 20, 2007 4:17 PM To: Greef, T.F.A. de Subject: CCL: PCM: any reference? Sent to CCL by: Andreas Klamt [klamt*_*cosmologic.de] Pierre, I am afraid that I do not know a reference for my arguments on the=20 meaning and importance of vibrational contributions in solution. I hope=20 that they are quite obvious and true without a reference. Best regards Andreas Pierre Archirel pierre.archirel * lcp.u-psud.fr schrieb: > > Sent to CCL by: Pierre Archirel [pierre.archirel*_*lcp.u-psud.fr] > This is a question to Andreas Klamt: > Your communication to CCL about PCM frequencies is very interesting. > Could you give us a reference? > Pierre Archirel > > __________________________________________________________ > > Pierre Archirel > Groupe de Chimie Th=E9orique > 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 > __________________________________________________________ > > > > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = changehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences:=20 > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)> > => > > > > --=20 -------------------------------------------------------------------------= ---- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt||cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------= ---- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------= ---- -=3Dhis is automatically added to each message by the mailing script =3Dhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt--=20 I am using the free version of SPAMfighter for private users. It has removed 237 spam emails to date. Paying users do not have this message in their emails. Get the free SPAMfighter here: http://www.spamfighter.com/len From owner-chemistry@ccl.net Fri Nov 23 11:49:00 2007 From: "T-Tsuru##coral t-tsuru##coral.dti.ne.jp" To: CCL Subject: CCL:G: Announcement) Upgraded Viewer Software Message-Id: <-35706-071123102733-29946-u/JqU7wOnvd/VKuOXwe3Bw_+_server.ccl.net> X-Original-From: "T-Tsuru{}coral" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="Windows-1252"; reply-type=original Date: Fri, 23 Nov 2007 23:58:07 +0900 MIME-Version: 1.0 Sent to CCL by: "T-Tsuru[a]coral" [t-tsuru[a]coral.dti.ne.jp] Hello, CCLers. I'm glad to announce the 2nd version of "BunsiView-winB02" which is a GUI-based molecular viewer and the 3rd version of "mopacDRC-B10" which is also a GUI-based MOPAC-DRC output viewer. BunsiView is a free software which is written in Flash ActionScript. It is able to do data extraction, presentation of molecular structures as a graphical-3D view and manipulation of molecules and atoms. It can deal with the Gaussian output file and PDB file. The new version "BunsiView-winB02" is added following functions: 1) Charge display (Gaussian output only) 2) Molecule addition 3) Atom addition 4) Atom deletion 5) Simple Black/White style -- TemariMol (Gaussian output only) ** This version is available only for Windows OS. If you want to know more precisely and download, please visit following homepage. There are 12 JPGs that show what is going on this software. http://www.venus.dti.ne.jp/~telkuni/mol-tech/BunsiView - - - - - mopacDRC is a free structure-view software for WinMOPAC DRC output. It is also written in Flash ActionScript. The latest version is "mopacDRC-B10" which is able to show the structure depending on the specified reaction coordinate (calculation step) of the output. Reaction coordinate specification is done by the manipulation of the step line (yellow vertical line) and you can see the specified structure. There are three dot-mapped graphs. You can overlap each other and guess the relationship of dots between the graphs. ** Only for Windows OS The added features of the latest release "mopacDRC-B10" are: 1) Calculated three values: POTENTIAL, KINETIC and ERROR are shown by dot-mapped graphs. 2) You can see the molecular structure which depends on the calculation step that is specified by the line parallel to the Y-axis. 3) Furthermore, you can see forward and reverse reaction process by the step line manipulation. 4) View scale adjustment 5) Overlap of the dot-mapped graphs. 6) Precise position adjustment of the graphs and step line using the keyboard. 7) Display of the standard deviations of above three values. Please visit: http://www.venus.dti.ne.jp/~telkuni/mol-tech/mopacDRC/ There are 8 JPGs that show what is going on this software. Regards, ---------------------------------------------------- Telkuni Tsuru mol-tech.1%a%wind.dti2.ne.jp Bunshi Gijyutu http://www.venus.dti.ne.jp/~telkuni/mol-tech From owner-chemistry@ccl.net Fri Nov 23 18:08:01 2007 From: "Branden Fonovic bf02bn.:.brocku.ca" To: CCL Subject: CCL: Titanium Oxide Surface Message-Id: <-35707-071123133613-7287-sF/Z4oayBIqknzUNeK1vzg-.-server.ccl.net> X-Original-From: "Branden Fonovic" Date: Fri, 23 Nov 2007 13:36:09 -0500 Sent to CCL by: "Branden Fonovic" [bf02bn###brocku.ca] Good afternoon all, I'm looking for structure of a Titanium Ozide surface to do subseuqnet calculations on. Any help would be appreciated. Branden From owner-chemistry@ccl.net Fri Nov 23 18:43:00 2007 From: "Xiongjian Wu xjwu..unlserve.unl.edu" To: CCL Subject: CCL:G: calculation using Gaussian Message-Id: <-35708-071123164506-11626-CoDX24wEm6RT32d5Bs+cvw*|*server.ccl.net> X-Original-From: "Xiongjian Wu" Date: Fri, 23 Nov 2007 16:45:02 -0500 Sent to CCL by: "Xiongjian Wu" [xjwu*unlserve.unl.edu] Dear Colleagues, I am new to this list and I am trying to calculate the electric field gradient for diatomic molecular BF using Gaussian: #CCSD/aug-cc-pV5Z Prop=EFG Density=All I can run the job without any problem using basis sets up to aug-cc-pVQZ. But for the basis set aug-cc-pV5Z, I got the error message: Leave Link 1111 at Tue Nov 13 11:09:36 2007, MaxMem= 4160749568 cpu: 0.0 (Enter /home/programs/g03/l1111.exe) Selected functions: Compute CCSD 2PDM. IO1PDM= 0 IOW= 0 IO2PDM= 0. NGot=4160749568. Frozen-core window: NFC= 2 NFV= 0. Not enough memory in GToLag: JobTyp=1 LenV= 4159801004 NeedRS= 441 LenG= 66430 MaxRS= 300 short by 9659346 words. Error termination via Lnk1e in /home/programs/g03/l1111.exe at Tue Nov 20 20:50:34 2007. Job cpu time: 0 days 15 hours 53 minutes 52.5 seconds. I increased the memory to 2GB,8GB,16GB and 30GB. But all the jobs ended with the same error message and the exact same shorted memory 9659346 words. I also found a former post here by Dr. Tanja van Mourik described a similar problem when calculating the electron density of Helium. But I cant find the solution to this. Has anyone got the similar problem and any idea to this? The Gaussian version used is Gaussian 03: AM64L-G03RevC.02. Thank you! Xiongjian Wu Department of Chemistry University of Nebraska-Lincoln Linoln, NE, USA From owner-chemistry@ccl.net Fri Nov 23 19:18:00 2007 From: "xiongjian wu xjwu(a)unlserve.unl.edu" To: CCL Subject: CCL:G: calculation using Gaussian Message-Id: <-35709-071123155653-6003-65pBEiFbJSsYeK1r+tLcjQ_+_server.ccl.net> X-Original-From: "xiongjian wu" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0030_01C82DDC.0D2BABC0" Date: Fri, 23 Nov 2007 14:20:51 -0600 MIME-Version: 1.0 Sent to CCL by: "xiongjian wu" [xjwu]![unlserve.unl.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0030_01C82DDC.0D2BABC0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Colleagues, I am new to this list and I am trying to calculate the electric field gradient for diatomic molecular BF using Gaussian: #CCSD/aug-cc-pV5Z Prop=EFG Density=All I can run the job without any problem using basis sets up to aug-cc-pVQZ. But for the basis set aug-cc-pV5Z, I got the error message: Leave Link 1111 at Tue Nov 13 11:09:36 2007, MaxMem= 4160749568 cpu: 0.0 (Enter /home/programs/g03/l1111.exe) Selected functions: Compute CCSD 2PDM. IO1PDM= 0 IOW= 0 IO2PDM= 0. NGot=4160749568. Frozen-core window: NFC= 2 NFV= 0. Not enough memory in GToLag: JobTyp=1 LenV= 4159801004 NeedRS= 441 LenG= 66430 MaxRS= 300 short by 9659346 words. Error termination via Lnk1e in /home/programs/g03/l1111.exe at Tue Nov 20 20:50:34 2007. Job cpu time: 0 days 15 hours 53 minutes 52.5 seconds. I increased the memory to 2GB,8GB,16GB and 30GB. But all the jobs ended with the same error message and the exact same shorted memory "9659346 words". I also found a former post here by Dr. Tanja van Mourik described a similar problem when calculating the electron density of Helium. But I can't find the solution to this. Has anyone got the similar problem and any idea to this? The Gaussian version used is "Gaussian 03: AM64L-G03RevC.02". Thank you! Xiongjian Wu Department of Chemistry University of Nebraska-Lincoln Linoln, NE, USA ------=_NextPart_000_0030_01C82DDC.0D2BABC0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

 

I am new to this list and I am trying to = calculate the electric field gradient for diatomic molecular BF using = Gaussian:

 

#CCSD/aug-cc-pV5Z Prop=3DEFG = Density=3DAll

 

I can run the job without any problem using = basis sets up to aug-cc-pVQZ. But for the basis set aug-cc-pV5Z, I got the error = message:

 

Leave Link 1111 = at Tue Nov 13 11:09:36 2007, MaxMem=3D 4160749568 = cpu:       0.0

 (Enter = /home/programs/g03/l1111.exe)

 Selected functions:

 Compute CCSD 2PDM.

 IO1PDM=3D    0 IOW=3D    0 IO2PDM=3D    = 0.

 NGot=3D4160749568.

 Frozen-core window:  = NFC=3D   2 NFV=3D   0.

 Not enough memory in = GToLag:

 JobTyp=3D1 LenV=3D  4159801004 = NeedRS=3D 441 LenG=3D   66430 MaxRS=3D     = 300

 short by     9659346 = words.

 Error termination via Lnk1e in /home/programs/g03/l1111.exe at Tue Nov 20 20:50:34 = 2007.

 Job cpu time:  0 days 15 hours 53 = minutes 52.5 seconds.

 

I increased the memory to 2GB,8GB,16GB and = 30GB. But all the jobs ended with the same error message and the exact same shorted = memory “9659346 words”.

 

I also found a former post here by Dr. Tanja van =
Mourik described a similar problem when calculating the electron density =
of Helium. But I can’t find the solution to =
this.
 
Has anyone got the similar = problem and any idea to this?
The Gaussian version used is =
“Gaussian 03:  =
AM64L-G03RevC.02”.
 
Thank = you!
 
Xiongjian = Wu
Department of =
Chemistry
University of =
Nebraska-Lincoln
Linoln, NE, =
USA

 

 

------=_NextPart_000_0030_01C82DDC.0D2BABC0-- From owner-chemistry@ccl.net Fri Nov 23 21:03:00 2007 From: "Curt M. Breneman brenec__rpi.edu" To: CCL Subject: CCL: Announcement of Winners - Hewlett Packard Outstanding Junior Faculty Award - Spring 2008 (New Orleans ACS National Meeting) Message-Id: <-35710-071123192422-22935-vDpx8FKaL3zOS5txcu0HxQ|-|server.ccl.net> X-Original-From: "Curt M. Breneman" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0121_01C82E06.265204D0" Date: Fri, 23 Nov 2007 19:22:08 -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_0121_01C82E06.265204D0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Colleagues, Please join me in congratulating our most recent four 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: 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_0121_01C82E06.265204D0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Colleagues,

 

Please join me in congratulating our most recent four 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:

 

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_0121_01C82E06.265204D0--