From owner-chemistry@ccl.net Tue Mar 29 09:13:01 2011 From: "Prof. Curt M. Breneman brenec[]rpi.edu" To: CCL Subject: CCL: Emerging Technologies in Computational Chemistry Competition Symposium - Sponsored by Schrodinger, Inc. Message-Id: <-44237-110328154747-20651-8BGWz6bLCrYazSdRpU+21A(-)server.ccl.net> X-Original-From: "Prof. Curt M. Breneman" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0171_01CBED5F.63D2DA70" Date: Mon, 28 Mar 2011 15:47:05 -0400 MIME-Version: 1.0 Sent to CCL by: "Prof. Curt M. Breneman" [brenec{:}rpi.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0171_01CBED5F.63D2DA70 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Call for Papers: 2010 Symposium on Emerging Technologies in Computational Chemistry American Chemical Society National Meeting, Denver, CO Aug. 28- Sept 1, 2011 >>>> Note: The Deadline for COMP Abstracts for the Denver meeting is April 4th, 2011 <<<< $1,000 prize to be awarded at the ACS national meeting, Denver, Colorado. In cooperation with Schrodinger, Inc, the Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Denver, Colorado, Aug. 21st - Sept 1st 2011. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated at the meeting by a panel of experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications and software development. Schrodinger, Inc., sponsors a $1,000 prize for the best talk at the symposium. All are invited to participate. To take part, it is necessary to submit a regular short ACS abstract the PACS system. It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Long abstracts must be sent by e-mail to: Prof. Curt M. Breneman Past Chair, ACS Division of Computers in Chemistry Acting Head, RPI Department of Chemistry and Chemical Biology brenec_at_rpi_dot_edu ------=_NextPart_000_0171_01CBED5F.63D2DA70 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Call for = Papers: 2010 Symposium on Emerging Technologies in Computational = Chemistry

American Chemical Society = National Meeting, Denver, CO

Aug. 28- = Sept 1, 2011

 

>>>> Note: The Deadline for COMP Abstracts = for the Denver meeting is April 4th, 2011 = <<<<

 

$1,000 prize = to be awarded at the ACS national meeting, Denver, = Colorado.

 

In cooperation with Schrodinger, Inc, the Computers in = Chemistry Division (COMP) of the ACS

will hold the annual Symposium on Emerging = Technologies in Computational Chemistry at the

American Chemical Society National Meeting, Denver, = Colorado, Aug. 21st - Sept 1st

2011. = The objective of the symposium is to stimulate, reward, and = publicize

methodological advances in = computational chemistry.

 

The talks = will be evaluated at the meeting by a panel of experts on = the

quality of the presentation, and = the impact that the research will have on

the future of computational chemistry and allied = sciences. The symposium is

ideal for = presenting your latest and best research on new = techniques,

applications and software = development.

 

Schrodinger, Inc., sponsors a $1,000 prize for the = best talk at the

symposium.

 

All are = invited to participate. To take part, it is necessary to submit = a

regular short ACS abstract the PACS = system. It is also necessary

to also = email a longer (~1000-word) abstract to the organizer. The = talks

must be original and not be = repeats of talks at other ACS symposia. The long

abstracts will be evaluated, and those individuals = selected for an oral

presentation at = the symposium will be notified. Applications for the

Emerging Technologies Symposium that cannot be = accepted will be rescheduled

in one = of the other COMP sessions at the meeting.

 

Long = abstracts must be sent by e-mail to:

 

Prof. Curt = M. Breneman

Past Chair, ACS Division = of Computers in Chemistry

Acting = Head, RPI Department of Chemistry and Chemical Biology

brenec_at_rpi_dot_edu

 

 

------=_NextPart_000_0171_01CBED5F.63D2DA70-- From owner-chemistry@ccl.net Tue Mar 29 09:48:00 2011 From: "pascal boulet pascal.boulet*|*univ-provence.fr" To: CCL Subject: CCL: PES scan without optimisation (Gaussian 09) Message-Id: <-44238-110329042119-16106-Q/A/JbvyybFHtaAGmt45jg!=!server.ccl.net> X-Original-From: pascal boulet Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-1 Date: Tue, 29 Mar 2011 10:21:07 +0200 MIME-Version: 1.0 Sent to CCL by: pascal boulet [pascal.boulet]_[univ-provence.fr]
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Hash: SHA1


Many thanks to all whom responded to my message. Now it works.

Pascal


- --

!!!!WARNING: my phone number has CHANGED!!!!

Dr. pascal Boulet, computational chemist
University of Aix-Marseille I
Laboratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)491.55.18.50
**********
http://www.lc-provence.fr
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

<javascript:void(0);>
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From owner-chemistry@ccl.net Tue Mar 29 11:50:01 2011 From: "Lukman Olawale Olasunkanmi waleolasunkanmi_+_gmail.com" To: CCL Subject: CCL: reference thermodynamic data Message-Id: <-44239-110329102857-30152-qqHXYKBQ6c4gMdSaXqlvww^server.ccl.net> X-Original-From: Lukman Olawale Olasunkanmi Content-Type: multipart/alternative; boundary=e0cb4e3853c4ca7c2b049f9fe0c9 Date: Tue, 29 Mar 2011 15:28:46 +0100 MIME-Version: 1.0 Sent to CCL by: Lukman Olawale Olasunkanmi [waleolasunkanmi]^[gmail.com] --e0cb4e3853c4ca7c2b049f9fe0c9 Content-Type: text/plain; charset=ISO-8859-1 Dear all, Please I need the following thermodynamic parameters within the very short period possible. I do not know of a specific Handbook that could have them, and searching from one book to another may take me a longer time that I do not have. If you are privileged to (have) come across the information kindly feed me with it (together with the source): - experimental heat of formation of 1,10-phenanthroline (gaseous phase) - experimental heat of formation of benzene (gaseous phase) -experimental heat of formation of methylbenzene (gaseous phase) Thank you. -- *Olasunkanmi Lukman Olawale* *Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria.* *+234-08052401564* *"Improving our own attitudes and our own state of mind takes time. Haste and impatience can only defeat our purposes."* --e0cb4e3853c4ca7c2b049f9fe0c9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,
Please I need the following thermodynamic parameters within th= e very short period possible. I do not know of a specific Handbook that cou= ld have them, and searching from one book to another may take me a longer t= ime that I do not have. If you are privileged to (have) come across the inf= ormation kindly feed me with it (together with the source):
- experimental heat of formation of 1,10-phenanthroline (gaseous phase)
= - experimental heat of formation of benzene (gaseous phase)
-experimenta= l heat of formation of methylbenzene (gaseous phase)
Thank you.

--
Olasunkanmi Lukman Olawale

Department of Chemistry,
Obafemi Awol= owo University,
Ile-Ife, Nigeria.
= +234-08052401564

"Improving our own attitudes and our own state of mind ta= kes time. Haste and impatience can only defeat our purposes."

--e0cb4e3853c4ca7c2b049f9fe0c9-- From owner-chemistry@ccl.net Tue Mar 29 13:12:00 2011 From: "Jason D Acchioli jdacchio ~~ gmail.com" To: CCL Subject: CCL: reference thermodynamic data Message-Id: <-44240-110329130544-8580-/W6zokgh1+wZ8/FT8mSVJw]![server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary=Apple-Mail-1-988579615 Date: Tue, 29 Mar 2011 12:05:26 -0500 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: "Jason D'Acchioli" [jdacchio!=!gmail.com] --Apple-Mail-1-988579615 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Lukman, Try http://webbook.nist.gov/chemistry/ .=20 Be well, Jason On Mar 29, 2011, at 9:28 AM, Lukman Olawale Olasunkanmi = waleolasunkanmi_+_gmail.com wrote: > Dear all, > Please I need the following thermodynamic parameters within the very = short period possible. I do not know of a specific Handbook that could = have them, and searching from one book to another may take me a longer = time that I do not have. If you are privileged to (have) come across the = information kindly feed me with it (together with the source): > - experimental heat of formation of 1,10-phenanthroline (gaseous = phase) > - experimental heat of formation of benzene (gaseous phase) > -experimental heat of formation of methylbenzene (gaseous phase) > Thank you. >=20 > --=20 > Olasunkanmi Lukman Olawale >=20 > Department of Chemistry, > Obafemi Awolowo University, > Ile-Ife, Nigeria. > +234-08052401564 >=20 > "Improving our own attitudes and our own state of mind takes time. = Haste and impatience can only defeat our purposes." >=20 ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --Apple-Mail-1-988579615 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Lukman,


Be well,

Jason

On Mar 29, 2011, at 9:28 AM, Lukman Olawale Olasunkanmi waleolasunkanmi_+_gmail.com wrote:

Dear all,
Please I need the following thermodynamic parameters within the very short period possible. I do not know of a specific Handbook that could have them, and searching from one book to another may take me a longer time that I do not have. If you are privileged to (have) come across the information kindly feed me with it (together with the source):
- experimental heat of formation of 1,10-phenanthroline (gaseous phase)
- experimental heat of formation of benzene (gaseous phase)
-experimental heat of formation of methylbenzene (gaseous phase)
Thank you.

--
Olasunkanmi Lukman Olawale

Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Nigeria.
+234-08052401564

"Improving our own attitudes and our own state of mind takes time. Haste and impatience can only defeat our purposes."


*******************************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu

--Apple-Mail-1-988579615-- From owner-chemistry@ccl.net Tue Mar 29 14:27:00 2011 From: "Wojciech Kolodziejczyk dziecial:icnanotox.org" To: CCL Subject: CCL:G: PES scan without optimisation (Gaussian 09) Message-Id: <-44241-110329142214-9925-njxQlyXgkExmTJLOxkWSyw^-^server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 29 Mar 2011 20:22:05 +0200 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial/./icnanotox.org] Look here how it should look like %nproc=8 %mem=14500MB %chk=fle2-scan.chk # scan b3lyp/6-31g flefedron - skan 2 0 1 H F 1 2.58784948 H 2 2.61709841 1 110.45116300 H 3 2.51067052 2 124.79508508 1 -0.33649737 H 4 2.50005288 3 119.52836743 2 -0.16217858 C 5 1.08325257 4 59.05418686 3 0.18488130 C 6 1.39545803 5 121.23890436 4 -0.06580927 C 7 1.40097717 6 120.38868621 5 -179.78364106 C 8 1.39007630 7 118.00774387 6 -0.08467596 C 9 1.38861937 8 122.97556815 7 -0.01541855 C 10 1.40672672 9 118.91793040 8 0.14995327 O 11 2.37289305 10 150.98228723 9 178.49475899 C 11 1.49780588 10 123.60474808 9 178.88265371 C 13 1.54933895 11 123.37659924 10 -1.10258368 N 14 1.45303567 13 116.46430472 12 A1 C 15 1.45569231 14 120.02457700 13 55.94792977 C 15 2.46190209 14 35.90169738 13 -127.37763572 H 17 1.09615073 14 111.86588189 13 66.02280253 H 17 1.09410487 14 110.64902274 13 -54.44664121 H 17 1.09465610 14 109.09146659 13 -173.92353912 H 16 1.10433011 15 114.52251418 14 -69.71138305 H 16 1.09740884 15 109.60642597 14 51.26039525 H 16 1.09439837 15 109.42459614 14 169.02586312 H 15 1.00880350 14 117.64618415 13 -98.36475668 H 14 1.09975357 15 108.16178729 16 -58.67311065 A1 0.00 36 10.00 2011/3/28 Tobias Kraemer tobias.kraemer!=!chem.ox.ac.uk : > > Sent to CCL by: Tobias Kraemer [tobias.kraemer^-^chem.ox.ac.uk] > Dear Pascal..... > > > The stepsize and number of steps should be in the same line as the variable, > following the variable definition. > So, for example, from the Gaussian manual, R1 1.41 3 0.05 means, that R1 > should be scanned in three steps by 0.05. > It works for me.... > > I believe in your case the last line is ignored and Gaussian simply > calculates the energy of the input structure. > > > Hope this helps > > > Tobi>    >         http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/>    > > > From owner-chemistry@ccl.net Tue Mar 29 16:53:00 2011 From: "Raphael Martinez raphaelmartinez1983=gmail.com" To: CCL Subject: CCL:G: Simple question - activation energy Message-Id: <-44242-110329164751-10185-4Tp7HZ5ilwgcBnFeeMA/3g/./server.ccl.net> X-Original-From: "Raphael Martinez" Date: Tue, 29 Mar 2011 16:47:49 -0400 Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983-$-gmail.com] I think this is a simple quick question, but since I am new in the field, I want to be sure. I am doing things right. I have calculated the transition state for a reaction using Gaussian 03 at b3lyp/6-31+g** level. I have got one imaginary freq and the irc connects the starting material with the products. Now the questions are, in order to calculate the transition state activation energy, it is= DG(TS) - DG(smarting materials)....is this correct? Should I apply the ZPE as well? Why and when ZPE is apply? Thanks a lot for the help. From owner-chemistry@ccl.net Tue Mar 29 17:59:00 2011 From: "Anatoli Korkin korkin() nanoandgiga.com" To: CCL Subject: CCL: 5th Nano & Giga Forum in Russia Message-Id: <-44243-110329173537-14004-qH/fEtcguGbk5YqyfhQIQg_+_server.ccl.net> X-Original-From: "Anatoli Korkin" Date: Tue, 29 Mar 2011 17:35:35 -0400 Sent to CCL by: "Anatoli Korkin" [korkin-*-nanoandgiga.com] Nano & Giga Challenges in Electronics, Photonics & Renewable Energy (NGC2011) Symposium and Summer School (Tutorial Lectures) Moscow-Zelenograd, Russia, September 12-16, 2011 The conference organizers invite academic, industry and government researchers, students, engineers, entrepreneurs and business leaders to participate in NGC2011 Symposium and Summer School. The conference will take place from September 12 to 16, 2011 at Moscow State University and in Zelenograd, suburban city of Moscow, where several leading Russian education and research centers and production facilities related to the electronics are located. On-line registration is available at the conference web site: http://www.asdn.net/ngc2011/ The conference topics include nanoelectronics, photonics, and renewable energy research and technology development. Our meeting includes Summer School (tutorial lectures), symposium and satellite workshops on nanotechnology instrumentation and nano metrology and standardization. All sessions are coherently linked to each other and to social events designated to create an exciting 'mixer' with unique networking environment. This international interdisciplinary meeting offers unique opportunities for exchange of expertise, learning and networking by bringing together renowned researchers, young talents, creative engineers, entrepreneurs and business leaders. The focal points of our meeting include emerging materials and novel devices, Science and technology challenges and solutions for information technology (electronics and photonics), and alternative (solar and bio) energy. While covering broad areas of research and technology development, from semiconductors to biomolecules, the meeting is bridging fundamental scientific research and development of advanced products and disruptive technologies. For further information, registration and abstract submission, please, visit our web site: http://www.asdn.net/ngc2011 We look forward to seeing you at 5th Nano & Giga Forum in Russia. NGC2011 Organizers