From owner-chemistry@ccl.net Thu Oct 16 03:01:00 2014 From: "Barry Hardy barry.hardy#,#vtxmail.ch" To: CCL Subject: CCL: Drug Design workshop in India, Malaria Focus Message-Id: <-50588-141016025142-1309-lG93AmCHClGWKMp+q4lL2g%x%server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 16 Oct 2014 08:51:39 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy+/-vtxmail.ch] We are taking the eCheminfo drug design workshop we have developed in Oxford in recent years to India in January. The activities will be hands-on using a variety of methods and software to design drug candidates with a focus on anti-malarial design. This will launch an expanded effort across partners in 2015 for the Scientists Against Malaria initiative. We are looking forward to teaming up with researchers in India and elsewhere with this collaboration development! More information on the program: http://www.echeminfo.com/events/drug-discovery-india best regards Barry Barry Hardy PhD Managing Director Douglas Connect GmbH Baermeggenweg 14 4314 Zeiningen Switzerland Tel: +41 61 851 0170 http://barryhardy.blogs.com/cheminfostream/ http://www.scientistsagainstmalaria.net/ From owner-chemistry@ccl.net Thu Oct 16 07:19:00 2014 From: "Fuming Ying fmying{}gmail.com" To: CCL Subject: CCL: Conference "The Chemical Bonds at the 21th Century" and the second VB workshop will be held in Xiamen 2015 Message-Id: <-50589-141016051319-5658-/jgHoIzzWk9UoKMjo01e8g(_)server.ccl.net> X-Original-From: Fuming Ying Content-Type: multipart/alternative; boundary="------------040701080207040507030905" Date: Thu, 16 Oct 2014 17:13:18 +0800 MIME-Version: 1.0 Sent to CCL by: Fuming Ying [fmying~~gmail.com] This is a multi-part message in MIME format. --------------040701080207040507030905 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit The conference "The Chemical Bonds at the 21th Century", as a satellite of the "International Congress of Quantum Chemistry 2015", will be held during 14-18 June 2015 in Xiamen, a coastal city located in the southeast coast of China. The conference will bring scientists from the areas of theoretical and computational chemistry, together to share your discoveries in chemical bonds. The invited speakers are selected to feature the topic “*the nature of chemical bonding*”, emphasizing the chemical insights provided by various lively and complementary interpretative methods. Besides the conference, *the second VB workshop*will also be organized for the participants who are interested in exploring modern ab initio VB theory with the XMVB program. The motivation of this workshop is to create bridges between MO and VB theories, providing a platform for young scientists to learn VB theory and to practice VB calculation. You will be expected to visit the conference website (http://www.cb2015.org/) as early as possible for your hotel booking and registration payment. Your participation would greatly contribute in making this satellite meeting a fruitful event. We look forward to see you in Xiamen. *_If you have any questions don’t hesitate to ask at :_* E-mail: ftcc(_)xmu.edu.cn ; supi(_)xmu.edu.cn *Committee: * Wei Wu (Chairman) Xiamen University, China Benoît Braïda Université Pierre et Marie Curie, France Zexing Cao Xiamen University, China Philippe Hiberty Université de Paris-Sud, France Yirong Mo Western Michigan University, USA Sason Shaik The Hebrew University, Israel Yi Zhao Xiamen University, China *Confirmed Speakers**：*** *Partial List of Invited Plenary Speakers To Date *** D. Andrae Freie Universitat Berlin, German P. W. Ayers McMaster University, Canada R. Bartlett University of Florida (tentative), USA F. M. Bickelhaupt VU University Amsterdam, Netherlands A. Boldyrev Utah State University, USA B. Braïda Université Pierre et Marie Curie, France P. Bultinck Ghent University, Belgium G. Chan Princeton University, USA C. Corminboeuf École polytechnique fédérale de Lausanne, Swiss J. Contreras-Garcia Laboratoire de Chimie Théorique, France D. L. Cooper University of Liverpool G. Frenking Laboratorium f. Physikalische Chemie, German M. Head-Gordon University of California, USA P. Hiberty Université de Paris-Sud, France E. D. Jemmis Indian Institute of Science, India J. Li Tsinghua University, China Z. Lin The Hong Kong University of Science & Technology, China Y. Mo Western Michigan University, USA D. Mukherjee Raman Centre for Atomic, Molecular and Optical Sciences, India A. Savin Université Pierre et Marie Curie,France S. Shaik The Hebrew University, Israel A. Stanger Israel Institute of Technology, Israel M. Yanéz Universidad Autónoma de Madrid, Spain Z. Yang Liaoning Normal University, China --------------040701080207040507030905 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

The conference "The Chemical Bonds at the 21th Century", as a satellite of the "International Congress of Quantum Chemistry 2015", will be held during 14-18 June 2015 in Xiamen, a coastal city located in the southeast coast of China.

The conference will bring scientists from the areas of theoretical and computational chemistry, together to share your discoveries in chemical bonds. The invited speakers are selected to feature the topic “the nature of chemical bonding”, emphasizing the chemical insights provided by various lively and complementary interpretative methods. 

Besides the conference, the second VB workshop will also be organized for the participants who are interested in exploring modern ab initio VB theory with the XMVB program. The motivation of this workshop is to create bridges between MO and VB theories, providing a platform for young scientists to learn VB theory and to practice VB calculation.

You will be expected to visit the conference website (http://www.cb2015.org/) as early as possible for your hotel booking and registration payment.

Your participation would greatly contribute in making this satellite meeting a fruitful event. We look forward to see you in Xiamen.

If you have any questions don’t hesitate to ask at :
E-mail: ftcc(_)xmu.edu.cn; supi(_)xmu.edu.cn


Committee:

Wei Wu (Chairman) Xiamen University, China

Benoît Braïda Université Pierre et Marie Curie, France

Zexing Cao Xiamen University, China

Philippe Hiberty Université de Paris-Sud, France

Yirong Mo Western Michigan University, USA

Sason Shaik The Hebrew University, Israel

Yi Zhao Xiamen University, China


Confirmed Speakers：

Partial List of Invited Plenary Speakers To Date 

D. Andrae

Freie Universitat Berlin, German

P. W. Ayers

McMaster University, Canada

R. Bartlett

University of Florida (tentative), USA

F. M. Bickelhaupt

VU University Amsterdam, Netherlands

A. Boldyrev

Utah State University, USA 

B. Braïda

Université Pierre et Marie Curie, France

P. Bultinck

Ghent University, Belgium

G. Chan

Princeton University, USA 

C. Corminboeuf

École polytechnique fédérale de Lausanne, Swiss  

J. Contreras-Garcia

Laboratoire de Chimie Théorique, France

D. L. Cooper

University of Liverpool

G. Frenking

Laboratorium f. Physikalische Chemie, German

M. Head-Gordon

University of California, USA

P. Hiberty

Université de Paris-Sud, France

E. D. Jemmis

Indian Institute of Science, India

J. Li

Tsinghua University, China 

Z. Lin

The Hong Kong University of Science & Technology, China 

Y. Mo

Western Michigan University, USA

D. Mukherjee

Raman Centre for Atomic, Molecular and Optical Sciences, India

A. Savin

Université Pierre et Marie Curie, France

S. Shaik

The Hebrew University, Israel

A. Stanger

Israel Institute of Technology, Israel 

M. Yanéz

Universidad Autónoma de Madrid, Spain

Z. Yang

Liaoning Normal University, China



--------------040701080207040507030905-- From owner-chemistry@ccl.net Thu Oct 16 08:15:00 2014 From: "Sergio Manzetti sergio.manzetti%a%outlook.com" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50590-141016080950-29520-Zay2eQ5fXC72GWGpVUTeMA,+,server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Thu, 16 Oct 2014 08:09:48 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|-|outlook.com] Hello, one can for instance classify C_3 as one symmetry representation, composed of 1 unique operation, C_3^2, because C_3^3 is not unique as it is equal to E. In other words, E and C_3 encompass together 2 unique operations, E and C_3^2 for a given group C_3. Conversely in relation to O2 molecule, belonging to the point group D_inf_h, it has these representations: E C2 1 x sigma_v 1 x sigma_h 1 x sigma_d 1 x i However, the cyclic representation C_inf is not added here, on purpose, as I wonder if it is a representation for this particular group (as inf is infinite)? Thanks From owner-chemistry@ccl.net Thu Oct 16 09:28:01 2014 From: "berger*|*chem.helsinki.fi" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50591-141016092038-699-A43uUxcmGxbtseM5yHeKIg _ server.ccl.net> X-Original-From: berger()chem.helsinki.fi Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Thu, 16 Oct 2014 16:19:50 +0300 MIME-Version: 1.0 Sent to CCL by: berger{}chem.helsinki.fi Hello, > Conversely in relation to O2 molecule, belonging to the point group > D_inf_h, it has these representations: > > E > C2 > 1 x sigma_v > 1 x sigma_h > 1 x sigma_d > 1 x i These are not representations but symmetry elements. But what you are searching for is probably this: http://www.webqc.org/symmetrypointgroup-d_h.html Cheers RB > However, the cyclic representation C_inf is not added here, on purpose, as > I wonder if it is a representation for this particular group (as inf is > infinite)? > > Thanks> > > From owner-chemistry@ccl.net Thu Oct 16 10:02:00 2014 From: "Jay Whitfield jdwhitfield/a\gmail.com" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50592-141016094447-15588-UK+IxeeK4I6oLJ1mTW0pgA.:.server.ccl.net> X-Original-From: Jay Whitfield Content-Type: text/plain; charset=UTF-8 Date: Thu, 16 Oct 2014 15:44:37 +0200 Mime-Version: 1.0 (1.0) Sent to CCL by: Jay Whitfield [jdwhitfield .. gmail.com] Hi Sergio, Be careful because you're mixing up terminology. The group C_3 has three operations: rotate by {0, 1/3 or 2/3} of a full revolution. The representations of this operations will depend on the "object" upon which these operations are done. Check out a book on group theory in chemistry. I like the treatment in McWeeny's book for a intermediate treatment. For more elementary treatments check out an inorganic chem book. Good luck, JDW Dr. J. D. Whitfield VCQ Postdoctoral Fellow Vienna Center for Quantum Science and Technology email: james.whitfield|a|univie.ac.at web: homepage.univie.ac.at/james.whitfield > On Oct 16, 2014, at 15:36, Sergio Manzetti sergio.manzetti%a%outlook.com wrote: > > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|-|outlook.com] > Hello, one can for instance classify C_3 as one symmetry representation, composed of 1 unique operation, C_3^2, because C_3^3 is not unique as it is equal to E. > > In other words, E and C_3 encompass together 2 unique operations, E and C_3^2 for a given group C_3. > > > Conversely in relation to O2 molecule, belonging to the point group D_inf_h, it has these representations: > > E > C2 > 1 x sigma_v > 1 x sigma_h > 1 x sigma_d > 1 x i > > However, the cyclic representation C_inf is not added here, on purpose, as I wonder if it is a representation for this particular group (as inf is infinite)? > > Thanks> > From owner-chemistry@ccl.net Thu Oct 16 12:36:00 2014 From: "Sergio Manzetti sergio.manzetti#%#outlook.com" To: CCL Subject: CCL: Re. Symmetry question Message-Id: <-50593-141016110729-31578-Fh1CSICbuv18jae4Qr3/8A=server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Thu, 16 Oct 2014 11:07:19 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti(!)outlook.com] Thanks, so if one lists up the representations for the elements, one gets one vector representation for the C_inf, or infinitely many? This was no easy to see either on the page referred. Thanks > From: owner-chemistry+/-ccl.net > To: sergio.manzetti+/-gmx.com > Subject: CCL: Question on symmetry > Date: Thu, 16 Oct 2014 16:19:50 +0300 > > > Sent to CCL by: berger{}chem.helsinki.fi > Hello, > > > Conversely in relation to O2 molecule, belonging to the point group > > D_inf_h, it has these representations: > > > > E > > C2 > > 1 x sigma_v > > 1 x sigma_h > > 1 x sigma_d > > 1 x i > > These are not representations but symmetry elements. > > But what you are searching for is probably this: > > http://www.webqc.org/symmetrypointgroup-d_h.html > > Cheers > RB > > > However, the cyclic representation C_inf is not added here, on purpose, as > > I wonder if it is a representation for this particular group (as inf is > > infinite)? > > > > Thanks> > From owner-chemistry@ccl.net Thu Oct 16 14:16:01 2014 From: "Sergio Manzetti sergio.manzetti..outlook.com" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50594-141016141445-17050-r3qUKURJQRlj1qccjdqLvA[A]server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Thu, 16 Oct 2014 14:14:44 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] I am sorry, but my question is quite clear. A symmetry element is not in the matrix of the set of representations. The components of the vector of the inherent symmetry operation are. A symmetry element ,say an inversion center is the reference for its related symmetry operation, the inversion. The question was quite easy. If one represents the C2v group, with E, C2, sigma_v and sigma_v' (' is perpendicular), the one has 4 symmetry operations to derive the characters of the sets of operations. My simple question was: If one has the D_inf_h, is C_inf an actual operation, such as C2? Thanks From owner-chemistry@ccl.net Thu Oct 16 16:04:00 2014 From: "Mariusz Radon mariusz.radon.:.gmail.com" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50595-141016155801-10921-IdwwST7Z5mJR9wy+WDCrRQ~~server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 16 Oct 2014 21:57:53 +0200 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon%gmail.com] On 10/16/2014 08:14 PM, Sergio Manzetti sergio.manzetti..outlook.com wrote: > My simple question was: > > If one has the D_inf_h, is > > C_inf an actual operation, such as C2? > > Thanks Dear Sergio: As far as I understand your question, you are confused by the strange notation "C_inf" used, indeed, in some character tables. In this context "C_inf" means a rotation by an angle phi, where 0 < phi < 2*pi. The inverse of this rotation, i.e., the rotation by angle -phi, belongs to the same class (=> it has the same character in all the irreps). Therefore, in character tables, this class of symmetry operations (C_phi, C^{-1}_phi) is usually denoted as "2C_inf" or "2C_phi" (I prefer the second notation). Hope that this will be useful. All the best, Mariusz -- Dr Mariusz Radon, Ph.D. Coordination Chemistry Group Faculty of Chemistry Jagiellonian University ul. Ingardena 3, 30-060 Krakow, Poland http://www2.chemia.uj.edu.pl/~mradon