From owner-chemistry@ccl.net Mon May 14 08:44:00 2007 From: "Carlo Gatti c.gatti]![istm.cnr.it" To: CCL Subject: CCL: GRC on Electron Distribution and Chemical Bonding: Dynamics &Densities Message-Id: <-34253-070513174027-8779-lugRv80TyoU0bQf4CcEi8g**server.ccl.net> X-Original-From: "Carlo Gatti" Date: Sun, 13 May 2007 17:40:23 -0400 Sent to CCL by: "Carlo Gatti" [c.gatti-,-istm.cnr.it] 2007 GORDON RESEARCH CONFERENCE ON ELECTRON DISTRIBUTION AND CHEMICAL BONDING: DYNAMICS AND DENSiTIES, 1-6 July 2007, Mount Holyoke College , South Hadley, MA, USA Details on the conference, on the application and registration procedures along with the program can be found at: http://www.grc.org/programs.aspx?year=2007&program=elecdist The aim of the conference, the scientific program and the information on IUCr scholarship are detailed below. The Gordon Research Conferences (GRCs) are the leading international conference in each field. They attract the top international scientists in each field in a relaxed atmosphere with plenty of time to encourage communication and discussion of ideas at the Frontiers of Science. AIMS OF THIS CONFERENCE This research conference is an ideal forum for discussions on the interplay between theory and experiment when measuring and calculating properties related to electron distribution and the making/breaking of chemical bonds. However, time resolved studies are becoming more and more important and will be the hot topic of the future. This conference thus have a look at the present forefront research in charge density, but at the same time keeps an eye towards the coming new directions promoted by X-ray Free Electron Lasers and the exciting opportunities and challenging problems of single-particle X-ray diffraction imaging. These advances are opening the traditional field of this conference towards the life sciences and the "movie-view" of electron distributions and chemical bonding. The conference will also discuss the impact of charge density databases towards structural determination and charge density reconstruction of proteins, and will debate "fast" versus "good" X-ray data and the quality of properties derived thereof. It will also cover recent progresses in electron diffraction and discuss the "chemical concepts" one may obtain from experimental and theoretical electron densities or wavefunctions and it will afford the problem of density, density matrices and wavefunction reconstruction. Below, you will find the scientific program and the IUCr scholarship advertisement. Looking forward to seeing you next July in Mount Holyoke, With very best regards, Carlo Gatti and Dylan Jayatilaka SCIENTIFIC PROGRAM (for a complete program, with timetable, see http://www.grc.org/programs.aspx?year=2007&program=elecdist) Sunday 1 July 2007 1. Opening session (evening) WHERE ARE WE NOW, WHERE ARE WE GOING Discussion Leader: Robert F. Stewart (CMU, Pittsburgh, USA) Speaker 1: W.H. Eugen Schwarz (AG Theoretische Chemie, Siegen, Germany) Synergic symbiosis of experimental electron density determinations and quantum theoretical calculations Speaker 2 : Mark A. Spackman (University Western Australia, Perth, Australia) Charge densities from X-ray diffraction data: Looking back, looking forward" Monday 2 July 2. Morning session TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE PRESENT Discussion Leader: Claude Lecomte (LCM3B, Nancy, France) Speaker 1: Philip Coppens (SUNY, Buffalo, NY, USA) What is next in excited state diffraction? Speaker 2 : R.J. Dwayne Miller (Physics Dept., University of Toronto, Toronto, Canada) Femtosecond Electron Diffraction: Making the Molecular Movie Speaker 3 : Majed Chergui (LSU, ISIC, Lausanne, Switzerland) Photoinduced electronic and structural changes in liquids probed by picosecond X-ray absorption spectroscopy Poster Session I (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 3. Evening session TIME RESOLVED SPECTROSCOPY, STRUCTURE AND BONDING : THE FUTURE Discussion Leader: Jochen R. Schneider (DESY, Hamburg, Germany) Speaker 1 : Massimo Altarelli (European XFEL Project team, DESY, Hamburg, Germany) Planning for time resolved experiments at the European XFEL Speaker 2 : Jerome Hastings (SLAC, Menlo Park, California, USA) Opportunities and Challenges Presented by the LCLS Speaker 3 : Henry Chapman (LLNL, Livermore, CA, USA) Ultrafast Coherent X-ray Imaging with Free- Electron Lasers Tuesday 3 July 4. Morning session HIGH THROUGHPUT OR QUALITY: ALTERNATIVE PATHS FOR X-RAY DIFFRACTION Discussion Leader: Bo B. Iversen (iNANO, University of Aarhus, Aarhus, Denmark) Speaker 1 : Mike Probert (Durham University, Durham, UK) Spend time collecting, or wishing you had Speaker 2 Alan Pinkerton (University of Toledo, Toledo, OH, USA) "Optimization and evaluation of data quality for charge density studies Speaker 3 Hans-Beat Brgi (University of Bern, Bern, Switzerland) Vibrational dynamics of molecules in crystals from the temperature dependence of high quality Bragg data Poster Session I (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 5. Evening session NEW TECHNIQUES AND TOOLS FOR STRUCTURE, BONDING AND PROPERTIES IN BIOLOGY Discussion Leader: Sine Larsen (ESRF, Grenoble, France and Univ. Copenhaghen, DK) Speaker 1 : Pieter Glatzel (ESRF, Grenoble, France) Electron distribution and inner-shell spectroscopy: Can we measure oxidation states? Speaker 2 : Cherif Matta (Mount Saint Vincent University, Halifax, Nova Scotia, Canada) Bond dissociation in biological molecules: Insight from the Theory of Atoms in Molecules Wednesday 4 July 6. Morning session TOWARD CHARGE DENSITIES FOR PROTEINS: WHICH DATABASE TO USE? WILL BIOLOGISTS CARE? Discussion Leader: Paul L.A. Popelier (University of Manchester, Manchester, UK) Speaker 1 Alberto Podjarny (CNRS, Strasbourg, France) Quantum modeling of the catalytic mechanism of Aldose Reductase based on proton mobility revealed by neutron and subatomic resolution X-Ray crystallography". Speaker 2 Christian Jelsch (LCM3B, Nancy, France) On the application of an experimental multipolar atoms library for accurate refinement of small-molecule and protein crystal structures Speaker 3 Pauline Dominiak (SUNY, Buffalo, NY, USA and University of Warsaw, Warsaw, Poland) The UBDB Aspherical-Atom Databank Designed for Charge Density Analysis of Low-Resolution Structures and Electrostatic Evaluation of Macromolecular Complexes Speaker 4 Birger Dittrich (University Western Australia, Perth, Australia) Invariom modeling: past achievements and future developments Poster Session II (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 7. Evening session PROGRESSES IN ELECTRON DIFFRACTION Discussion Leader: Kenji Tsuda (Tohoku University, Sendai, Japan) Speaker 1 : Chong-Yu Ruan (Michigan State University, East Lansing, MI, USA) Ultrafast meets ultrasmall: the development of ultrafast electron nanocrystallography Speaker 2 : Jesper Friis (NTNU, Trondheim, Norway) Charge density studies using convergent beam electron diffraction Thursday 5 July 8. Morning session CHEMICAL CONCEPTS FROM ELECTRON DENSITY: THEORY VS EXPERIMENT Discussion Leader: Richard F.W. Bader (McMaster Univ., Hamilton, Ontario, Canada) Speaker 1 : Miguel A. Blanco (Universidad de Oviedo, Oviedo, Spain) Electron number distributions, interacting quantum atoms, and chemical bonds in real space Speaker 2 : Wolfgang Scherer (University of Augsburg, Augsburg, Germany) On the nature and consequences of ligand-induced charge concentrations in transition metal oxides, carbides and alkyls Speaker 3 : Louis J. Farrugia (University of Glasgow, Glasgow, Scotland) Topological characterisation of the transition metal-metal bond in ligand bridged systems Poster Session II (Chairman : Dylan Jayatilaka, UWA, Perth, Australia) 9. Evening session DENSITIES, DENSITY MATRICES AND WAVEFUNCTIONS (dedicated to Prof. Vedene H. Smith, Jr) Discussion Leader: AJIT THAKKAR (Univ. of New Brunswick, Fredericton, Canada) Speaker 1 David A Mazziotti (University of Chicago, Chicago, IL, USA) Reduced-density-matrix mechanics with application to many-electron molecules Speaker 2 Wolf Weyrich (University of Konstanz, Konstanz, Germany) Title : To be announced Friday 6 July Breakfast and departure SCHOLARSHIPS: A limited number of SCHOLARSHIPS, in the form of IUCr Young Scientists Awards are available for graduate students and post-docs under 35. Applications for this financial contribution toward accommodation and/or travel should be made to the chair and include a recent CV and full mailing and email address. Disclaimer : International Union of Crystallography Scientific Freedom Policy Statement: The Organizing Committee of the Electron Distribution and Chemical Bonding Gordon Conference observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age or gender, in accordance with the Statutes of the International Council for Science. At this meeting no barriers will exist which would prevent the participation of bona fide scientists. From owner-chemistry@ccl.net Mon May 14 13:01:01 2007 From: "Green Power powergreen*gmail.com" To: CCL Subject: CCL: DFT for dispersion force Message-Id: <-34254-070514125839-5471-OIx7Prv3tRih/ECs50966w:server.ccl.net> X-Original-From: "Green Power" Content-Type: multipart/alternative; boundary="----=_Part_24099_27582526.1179161905045" Date: Mon, 14 May 2007 12:58:25 -0400 MIME-Version: 1.0 Sent to CCL by: "Green Power" [powergreen . gmail.com] ------=_Part_24099_27582526.1179161905045 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, All Can you recommend a recent review paper about DFT method for the description of dispersion force in weakly bound system? Thank you Tian ------=_Part_24099_27582526.1179161905045 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, All

Can you recommend a recent review paper about DFT method for the description of dispersion force in weakly bound system?
Thank you

Tian
------=_Part_24099_27582526.1179161905045-- From owner-chemistry@ccl.net Mon May 14 13:35:00 2007 From: "Alexandr Isayev alex]~[ccmsi.us" To: CCL Subject: CCL: DFT for dispersion force Message-Id: <-34255-070514132853-18213-DkBzKGyYbIR9VGFGLDvn6w-,-server.ccl.net> X-Original-From: Alexandr Isayev Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Date: Mon, 14 May 2007 12:28:15 -0500 MIME-Version: 1.0 Sent to CCL by: Alexandr Isayev [alex_-_ccmsi.us]

Dear Tian,


To my knowledge, there is no good review in this field, yet. 

However, there are whole zoo of methods.  Therefore the choice of t= he  

method depends on the the nature of the studied system. 

What do are you trying to calculate  (energies, thermodynamics, str= ucture, etc) ?


One of the most comprehensive approaches based on the has been developed= by Stefan Grimme

http://www.uni-muenster.de/Chemie.oc/research/grimme/publications.html

It also has been implemented into the codes.


Hope this will help,

Alexandr


Monday, May 14, 2007, 11:58:25 AM, you wrote:


>

Hi, All


Can you recommend a recent review paper about DFT me= thod for the description of dispersion force in weakly bound system? <= /span>

Thank you


Tian





-------------------------------------------------------

Alexandr Isayev,

Graduate Research Assistant, and System Administrator

,+, Computational Center for Molecular Structure

and Interactions (CCMSI),

Jackson State University,

Jackson, MS USA

   Tel:  +(601) 979-1134

e-mail:  alex(at)ccmsi.us

   Web:  ht= tp://www.ccmsi.us

--------------------------------------------------------

From owner-chemistry@ccl.net Mon May 14 14:10:00 2007 From: "Close, David M. CLOSED#mail.etsu.edu" To: CCL Subject: CCL: DFT for dispersion force Message-Id: <-34256-070514134702-484-ZcdsQ4KBQdws4tc6NHn4Ng/a\server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C7964F.D47F119C" Date: Mon, 14 May 2007 13:46:39 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED[-]mail.etsu.edu] This is a multi-part message in MIME format. ------_=_NextPart_001_01C7964F.D47F119C Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I would start by looking at the fine articles Zhao and Truhler wrote in 2005 =20 PCCP 2005 14 2701 JCTC 2005 1, 415 JPC A 109 4209 (2005) =20 Regards, Dave Close =20 ________________________________ > From: owner-chemistry*|*ccl.net [mailto:owner-chemistry*|*ccl.net]=20 Sent: Monday, May 14, 2007 12:58 PM To: Close, David M. Subject: CCL: DFT for dispersion force =20 Hi, All Can you recommend a recent review paper about DFT method for the description of dispersion force in weakly bound system?=20 Thank you Tian ------_=_NextPart_001_01C7964F.D47F119C Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

I would start by looking at the = fine articles Zhao and Truhler wrote in 2005

 

PCCP 2005 14 = 2701

JCTC 2005 1, = 415

JPC A 109 4209 = (2005)

 

Regards, Dave = Close

 

From: owner-chemistry*|*ccl.net [mailto:owner-chemistry*|*ccl.net]
Sent: Monday, May 14, = 2007 12:58 PM
To: Close, David M.
Subject: CCL: DFT for = dispersion force

 

Hi, All

Can you recommend a recent review paper about DFT method for the = description of dispersion force in weakly bound system?
Thank you

Tian

------_=_NextPart_001_01C7964F.D47F119C-- From owner-chemistry@ccl.net Mon May 14 17:10:00 2007 From: "Yousef Sharifi ysharifi+*+gmail.com" To: CCL Subject: CCL: sticking coefficient Message-Id: <-34257-070514170817-26843-lAYADWMKX57yRq13EUle9A+/-server.ccl.net> X-Original-From: "Yousef Sharifi" Date: Mon, 14 May 2007 17:08:13 -0400 Sent to CCL by: "Yousef Sharifi" [ysharifi%x%gmail.com] Is it possible to calculate the sticking coefficient using ab-initio methods? if yes, please provide me with a link or an example that I can follow. Your response is really appreciated. From owner-chemistry@ccl.net Mon May 14 17:48:00 2007 From: "Frank Neese neese.:.thch.uni-bonn.de" To: CCL Subject: CCL: DFT for dispersion force Message-Id: <-34258-070514170432-26571-ZY/7HEncFmbVLSTqt46L5Q.@.server.ccl.net> X-Original-From: Frank Neese Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Mon, 14 May 2007 23:04:07 +0200 Mime-Version: 1.0 Sent to CCL by: Frank Neese [neese*_*thch.uni-bonn.de] Dear Alexandr > >One of the most comprehensive approaches based on the has been > developed by Stefan Grimme > >http://www.uni-muenster.de/Chemie.oc/research/grimme/publications.html > >It also has been implemented into the codes. one of the programs were the dispersion corrections mentioned above have been implemented for various functionals is the orca code (available for free under http://www.thch.uni-bonn.de/tc/orca/ version 2.6.00 will be released this week). Best regards, Frank From owner-chemistry@ccl.net Mon May 14 20:06:00 2007 From: "Sengen Sun sengensun*yahoo.com" To: CCL Subject: CCL: What does Hoffmann's quote mean to the Kuhn dilemma? Message-Id: <-34259-070514195446-20312-YmmI2mdmh04vSPfK74ridw{=}server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 14 May 2007 16:54:16 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun_-_yahoo.com] As the Secretary of International Society for the Philosophy of Chemistry, Dr. Akeroyd does not recognize the Kuhn dilemma - a difficulty of a theoretical paradigm shift driven by a younger scientist against a well- established scientific giant. - But to me, the Kuhn dilemma is just a common sense. - It is true that the science has been progressing steadily for the past hundreds of years. You can give as many examples as you want. It is also true THEORETICALLY that the whole society does want the theoretical paradigm shifts - scientific revolutions. - But what really made Kuhn famous was his thesis that concisely describes a common sense and a REALITY. - I'd like to invite Dr. Akeroyd, the Secretary of ISFC to address the reality shown by Hoffmann's poem published in FOCH (Foundations of Chemistry 6:11, 2004). Please tell me any meaningful points of that poem in terms of philosophy and science. Why should his poem be published by FOCH? - Every one can look at a quote in the poem: - "The other day I met a friend who's run into the same wild terrain. Starting out from a hill nearby, he found a different way. But I told you there was only one." - I don't know the difference between "resist" and "suppress". But at least, this quote means to me that Hoffmann does not welcome and is not willing to let his friend give a try for a possible and maybe better way, because he thinks that he has the ultimate and eternal solution. - For decades, Hoffmann has been the most powerful Nobel Laureate ever in the scientific history that appeals to a huge crowd and the absolute majority of the community. In fact, this crowd applaud wherever and whenever he speaks while they absolutely have no idea what he really means. - Further, there is another FOCH article that use a title of CRITIQUE to PRAISE everything in favor of their powerful authority. But I don't see an article of the opposite. - My arguments that orbital interactions are not chemical reaction mechanisms were rejected by journals including FOCH. I am not convinced that I was treated fairly. The rejection is not a big deal to me. The big deal is what chemical reaction mechanisms are about. Without this knowledge, it is not possible to develop better computational tools to design reliable chemical reaction protocols. - Don't these particular incidences mean the Kuhn dilemma in the reality of theoretical chemistry? - Welcome any comments! - Sengen - --- PHILCHEM automatic digest system wrote: > Date: Fri, 11 May 2007 16:00:01 -0400 > From: PHILCHEM automatic digest system > > Subject: PHILCHEM Digest - 10 May 2007 to 11 May > 2007 (#2007-16) > To: PHILCHEM]~[LISTSERV.SC.EDU > > There is 1 message totalling 313 lines in this > issue. > > Topics of the day: > > 1. The Kuhn dilemma and its solution > > Date: Fri, 11 May 2007 13:03:38 +0100 > From: Michael Akeroyd > > Subject: Re: The Kuhn dilemma and its solution > > I think this dilemma was solved earlier than 1987 > and it was discussed by both Popper and Feyerabend. > > Popper stated that older scientists had a duty to > resist (but not suppress) new ideas as their > constructive criticism would weed out any > weaknesses in the new idea's formulation. In his > view uncritical acceptance of new ideas is just as > unscientific as uncritical rejection of new ideas. > > Peter Mitchell received the Nobel Prize in 1978 for > his proton motive hypothesis several years before > empirical corroboration of his "Q-cycle" mechanism. > The final piece of the jigsaw in his hypothesis was > provided by his opponents around 1981, not from > Mitchell's private laboratory. > > I think Kuhn's thesis has more application to > chemical education. In most developed countries we > are training school children for a career 90% have > no intention of following and the remaining 10% > (i.e. possible potential scientists) are being > trained for an analytical chemistry paradigm that is > inappropriate for the multi-disciplinary mode of > thinking that will be required for the 21st century. > > I expand on this theme in the current issue of > JOURNAL OF CHEMICAL EDUCATION. > > Michael Akeroyd > > Secretary, International Society for the Philosophy > of Chemistry > > ____________________________________________________________________________________ Bored stiff? Loosen up... Download and play hundreds of games for free on Yahoo! Games. http://games.yahoo.com/games/front