SIGs
Role and constitution of a SIG
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Report 2007-2008
1. Introduction.
We continue promoting activities aimed at enhancing and diffusing the interest towards the information that chemists, physicists, biologists, mineralogists and materials science researchers may derive from (combined) charge, spin and momentum density studies. Particularly important in this respect is the organization and the interest raised by the coming ECDM-V meeting
2. Past Activities.
Title: Gordon Research Conference (GRC) on Electron Distribution and Chemical Bonding: Dynamics and Densities (1-6 July 2007), Mount Holyoke College, USA)
Number of Participants: 99 (ever highest participation to this conference since 1978); 56% from Europe
Sponsors/Organizers: GRC organization, IUCr, NIH (National Institute of Health, General Medical Scinces, Bruker, Incoatec, Rigaku, Chemmetal/ GRC Chair : Carlo Gatti (ECA SIG-2)
Short Description: Large emphasis on time-dependent XRD, XFEL developments, biological aspects of CD research, and data quality for CD (temperature dependent) studies was given. Impressive progresses in deriving chemical concepts and computational tools from electron density and density matrices were reported. The conference has been judged favorably and approved for future scheduling
Title: ECM-24 (Marrakech, Maroc, 22-27 August 2007)
Number of Participants: about 40-50 from the CSMD community
Sponsors/Organizers: ECA
Short Description: Three MS were organized by SIG#2: on CD studies for coordination chemistry, on insights in materials science from combined CSMD studies and on new theoretical/experimental approaches for understanding atomic interactions. Pierre Becker gave a plenary lecture. Participation from SIG#2 members was not low considering time proximity of GRC-2007 and XD-workshop
Title: Workshop on XD2006 program package: Advanced Methods in X-ray Charge Density Analysis: Extracting Properties from a Multipole Refinement , September 3-6 2007, Martina Franca (Italy)
Sponsors/Organizers: ECA approval, IUCr, AIC (Associazione Italiana Cristallografia), BCA (British Crystallographic Association), XD-group, INSTM and several industries/ Piero Macchi, Chair, Scientific Committee (P. Coppens, C. Gatti, B.B. Iversen, W. Scherer, Y. Wang, i.e. 3 members of SIG#2 in the committee and one member as a chair)
Short Description: The workshop, organized in morning lectures on cutting-edge developments in CD studies and in afternoon hands on sessions specifically dedicated to the use and main features of the new release of the XD program package, met a great success with about 80 participants from Europe, US, Asia.
Title: DFG SPP-1178 (2005-2011), Deutsche ForschungsGemeinschaftSpecial Priority Program "Experimental charge densities for better understanding of chemical interactions"
Number of Participants: about 30 groups
Sponsors/Organizers: DFG
DFG SPP-1178 program enters its fourth year and it is aimed at diffusing and fostering cutting-edge CD research among chemists and physicists. SIG#2 members are taking active part in SPP-1178 either directly or through its supervision as external international referees. The 2008 DFG-1178 Annual Meeting is part of ECDM-V meeting
Title: Special interest group of DFG SPP-1178 (2005-2011),
Number of Participants: 10
Sponsors/Organizers: Max Planck Institute Dresden
Workshop (29.11. + 30.11.07 in Dresden) about possibilities to overcome problems of extinction problem and heavy atom scattering function in x-ray charge density analysis. Special guests (P.Becker and T. Koritzansky) presented state of the art of both topics followed by open discussion about possible experiments and numerical solutions.
3. Future/Programmed Activities.
Title: ECDM-V (European Charge Density Meeting, 6-11 June 2008, Gravedona, Lake of Como, Italy)
Sponsors/Organizers: ECA, IUCr, AIC (Associazione Italiana di Cristallografia), Fondazione Cariplo, CNR-ISTM, INSTM, University of Milano, several industries/Carlo Gatti, Piero Macchi, Riccardo Destro (Milano) and DFG
Short Description: The annual SPP-1178 DFG program meeting (see above) has been joined to ECDM-5 to strengthen the connection between the two scientific events and related communities.
Title : 2008 IUCr XXIII General Congress, Osaka (Japan, 23-31 August)
Sponsors/Organizers: IUCr
Short Description : Members of SIG#2, as members also of IUCr CSMD commission, have been very active in making proposals for key-note lectures and MS titles and chairs
Title: ECM-25 (Instanbul, Turkey, 9-14 August 2009)
Sponsors/Organizers: ECA
Short Description: SIG#2 has sent to the ECM-25 organizers proposals (title/chairs) for MS and KN lectures.
4. Other matters.
We decided to join SPP-1178 and ECDM-V meetings in the hope to set the grounds for establishing a European Charge Density Network, which could promote a further dissemination of the CD tools and facilitate participation of the SIG#2 community in important international projects.
5. Five year ‘overview’, brief activity report (2004-2008)
SIG#2 has promoted activities aimed at enhancing the interest towards (combined) CSMD studies among wider and wider scientific communities. SIG active members seem increasing through the years as testified by increasing attendance to ECDM meetings.
Conferences (in part or fully organized):
a) ECM-22 (2MS, 1PL), ECM-23 (2 MS, 1PL) and ECM-24 (2MS, 1PL)
b) ECDM-IV (2005), joint ECDM-V and SPP-1178 meetings (2008);
c) GRC-2004 and GRC-2007 on Electron Distribution and Chemical Bonding: Dynamic and Densities
d) IUCr-XX (2005), IUCr-XXI (2008)
e) SAGAMORE XV (2006) Conference on Electron CSMD
Workshops : XD-2006 (in 2007), SIG SPP-1178 (in 2007)
Projects: DFG-1178 (2005-2011)
6. Estimated number of active members: 80 to 140 (if we include the newcomers attracted by initiatives like SPP-1178 program and ECDM-5 meeting, both aimed at spreading the word of CD analysis among wider and wider scientific communities)
7. List SIG officers, name and e-mail, and specify their main function in the SIG:
Chair: Bo Brummersted Iversen (Aarhus University, DK), e-mail:bo@chem.au.dk
Co-chair: Ulrich Pietsch (Siegen University, Siegen, Germany) e-mail : pietsch@physik.uni-siegen.de
Secretary: Carlo Gatti (CNR-ISTM, Milano, Italy), e-mail : c.gatti@istm.cnr.it
Supplementary Materials.
No Supplementary material. Available on request (book of abstracts, list of participants, etc.)
Report 2006-2007
SIG Officers (updated list) :
Bo Brummersted Iversen (Aarhus University, DK): chair e-mail :BO@CHEM.AU.DK
Ulrich Pietsch (Siegen University, Siegen, Germany) : co-chair e-mail : pietsch@physik.uni-siegen.de
Carlo Gatti (CNR-ISTM, Milano, Italy) : secretary e-mail : c.gatti@istm.cnr.it
1. Introduction.
Since November 2006, Bo Iversen (Aarhus University) has replaced Heinz Graafsma (ESRF) as SIG#2 chair. We are continuing to promote activities aimed at increasing and diffusing the interest towards the information that chemists, physicists, biologists and materials science researchers may derive from (combined) charge, spin and momentum density studies
2. Past Activities.
Title: ECM-23 (August 7-10, 2006)
Number of Participants: about 60 from the CSMD community
Sponsors/Organizers: ECA
Short Description:. SIG#2 was in charge of two micro symposia: MS42 – gStructure-property relationships in molecular crystalsh and MS13 – gUnderstanding molecular interactionsh (Jointly with SIG#7). SIG#2 has also provided one plenary lecture by: Ludwik Dobrzynski. Due to the Sagamore conference in the week following ECM-23, participation of the SIG#2 community to the ECM23 has been lower than usual.
Title: Sagamore XV Conference on Electron, Charge and Spin Momentum Densities, (August 7-10, 2006)
Number of Participants: about 100
Sponsors/Organizers: IUCr, BCA (British Crystallographic Association), EPSRC (Engineering and Physical Sciences Research Council), Warwick University, IOP (Institute of Physics), Daresbury Laboratories and several industries.
Short Description: Members of this SIG have been particularly active in this conference, at various levels. They have served in the Scientific Program Committee (C. Gatti, N. Hansen, J. Howard, S. Larsen), in the International Advisory Committee (B. Iversen, C. Lecomte, F. Sacchetti, V. Tsirelson) and as speakers (M. Hakkala, B. Guillot, R. Destro, P. Dominiak, B. Dittrich, C. Dallera, C. Gatti, M. Kohout, M. Blanco, W. Jauch, W. Scherer, C. Lecomte, C. Lehmann, G. Loupias) or session chairs/co-chairs (J.M. Gillet, S. Larsen, P. Macchi, P. Becker). The conference has shown a strong interaction among the different components of CSMD community and has therefore served to the scope of this meeting.
Title: DFG SPP-1178 (2005-2011)
Number of Participants: about 30 groups
Sponsors/Organizers: DFG
This priority programme of the Deutsche ForschungsGemeinschaft, entitled : "Experimental charge densities for better understanding of chemical interactions" is entering in its third year, after a positive judgement from international referees of its activity in the first two years. The program is aimed at diffusing and fostering cutting-edge charge density research among chemists and physicists. SIG#2 members are taking active part in this programme either directly or through its supervision as external international referees. The program shows the strength of the German charge density community and it is carefully monitored by this SIG, also in view of the proposal of a similar program at an European level in the future.
3. Future/Programmed Activities.
Title: Gordon Research Conference (GRC) on Electron Distribution and Chemical Bonding: Dynamics and Densities (1-6 July 2007), Mount Holyoke College, USA
Sponsors/Organizers: GRC, NIH (National Institute of Health), IUCr, industries
Short Description: C. Gatti (SIG#2) is acting as a chair and D. Jayatilaka as a co-chair. Large emphasis on time-dependent XRD, XFEL developments, biological aspects of CD research and data quality for CD studies has been given. Participation from Europe seems to be impressive (49 over a total of 99 registered attendees).
Title: Workshop on XD2006 program package: advanced methods in X-ray Charge Density Analysis: Extracting Properties from a Multipole Refinement , September 3-6 2007, Martina Franca (Italy)
Sponsors/Organizers: IUCr, AIC (Associazione Italiana Crystallografia), BCA (British Crystallographic Association), XD-group, INSTM and several industries
Short Description: The new version of XD-2006 will be presented, along with cutting-edge applications and developments in CD studies. P. Macchi is the chair of the Organizing Committee and 3 members of SIG#2 are in the scientific committee (Gatti, Iversen, Scherer). Participation from Europe is expected to be numerous.
Title: ECM-24 (Marrakech, Morocco, 22-27 August 2007)
Sponsors/Organizers: ECA
Short Description: Three SIGs will be organized by SIG#2 with emphasis on CD studies for coordination chemistry, on the insights in materials science from combined CSMD studies and on new theoretical and experimental approaches for understanding atomic interactions.
Title : ECDM-V (European Charge Density Meeting, June 2008)
Sponsors/Organizers: sponsors to be defined; organizers: at the moment C. Gatti and P. Macchi
Short Description : it should be held on the Lake of Como, Italy, in Gravedona, in the period 6-12 June. A special permission from the organizing Committee of OSAKA-2008 IUCr XXIII General Congress has been already obtained to allow IUCR support, despite the time proximity of ECDM-V with Osaka's meeting. The organizers are currently investigating the possibility to join ECDM-V with the annual meeting of SPP-1178 DFG program (see above)
Title : 2008 IUCr XXIII General Congress, Osaka (Japan, 23-31 August)
Sponsors/Organizers: IUCr
Short Description : Members of SIG#2, as also members of the IUCr CSMD commission have been very active in making proposals for key-note lectures and MS titles and chairs. Final decisions will be clearly taken by the International Program Committee.
4. Other matters.
No other matters.
Supplementary Materials :
No supplementary material
Report 2005-2006
SIG#2 has seen a very active 2005 and will see an even more active 2006:
Report 2004-2005
In 2004 two major meetings were organised with the involvement of SIG #2.
SIG #2 is involved in or in charge of organising various meetings in 2005 and 2006.
Other activities
In April 2005 about 30 groups received funding by German Funding Agency (DFG) after approval of the new scientific priority program (SPP1178) "Experimental electron densities as key tool to understand chemical interaction". In addition to mainly German groups the funding includes one project of an non-German proposer (Tibor Koricansky). The total duration of SPP is scheduled for 6 years where each proposal becomes reviewed every 2 years. The major activity if SPP is an annual report meetings (see above). (http://www.dfg-spp1178.de/).
Report 2003-2004
Scientific Meetings
In 2003 three closely spaced meetings were organised with the involvement of SIG #2.
In 2004 SIG #2 is involved in the ECM-22 meeting, Budapest, August 26-31. One micro-symposium is organised by SIG #2: "Electron densities in complex systems and under non-ambient conditions" (H. Graafsma and M. Souhassou). One joint session is organised together with SIG #7, "Electronic Effects in Molecular Interactions" (Paola Gilli and Teresa Borowiak). One plenary lecture will be given by U. Pietsch on: "Electron density determinations under non-ambient conditions".
People from SIG #2 are also heavily involved in the organisation of the Gordon Research Conference on Electron Distribution & Chemical Bonding, July 4-9, 2004, Mount Holyoke USA. C. Gatti, the secretary of SIG #2, is the vice chairman of this meeting. Since Charge density research is very strong in Europe, there will be numerous members of SIG #2 participating in and contributing to this GRC.
Other activities
Following the ECDM-III in June 2003, F. Larsen is editing a special issue of Acta Crystallographica A on charge density. The papers submitted to this issue are in the advanced stage of refereeing.
Report 2002-2003
This SIG has been particularly active in the last year. The most important activities are listed here, in chronological order, and commented at length below.
Micro symposia (MSs) organization and lectures at XIX IUCr congress (Geneve, Switzerland, August 6-15, 2002).
Participation (as organizers, teachers and attendants) to the Workshop on Advanced Methods in X-ray Diffraction Analysis. The XD Programming package. Buffalo, USA, (May 12-17, 2003).
Organization of 3 rd European Charge Density Meeting (ECDM-III), Sandbjerg Estate, Denmark, 24-26 June 2003.
Organization of the European Science Foundation (ESF) Physical and Engineering Sciences (PESC) Exploratory Workshop on New Information from Modern Charge Density Studies, convened by Bo Brummersted Iversen and Finn Krebs Larsen in Sandbjerg Estate, Denmark, 27-29 June 2003.
Planning for ECDM-IV
First steps towards the submission of a proposal for an ESF Network related to CSMD scientific activity.
Participation to the scientific committee of the XIV Sagamore Conference on Charge Spin and Momentum Densities, Broome, Australia, August 13-18, 2003.
Organization of MSs at ECM-21, Durban, South Africa, August 24-29, 2003.
XIX IUCr congress: members of this SIG were in charge of the organization of 3 MSs. Namely, M9 :" X-ray and Neutron Magnetic Crystallography ", chairpersons: F. Tasset and M. Costa; M28 " Molecular and Crystal Properties from Charge and Spin Densities ", chairpersons: C. Gatti and M. Cooper, scientific report in IUCr Newsletter, vol. 10,3, 8-9 (2002); M41 " Quantum Crystallography: Electronic Correlation and Bonding ", chairpersons: G. Loupias and S. Manninen. Seven out of 15 lecturers of these MS were European. In M28, the first lecture " From polypeptides to protein properties using a charge density approach " was delivered by the ECA President, Prof. Claude Lecomte.
Participation to each of these MS was numerically relevant (about 200-250 scientists). Other members of this SIG have been strongly involved in organizing MSs or giving lectures at MSs other than those directly "sponsored" by the CSMD commission of IUCr. For instance, M21 on "Low temperature crystallography: methodology and Application", chaired by A. Goeta and R. Destro and with lectures by F.K. Larsen (" Cryo-crystallography. The lower the temperature, the better?") and P. Macchi ( Low temperature: a "non innocent" must for accurate electron density studies "). The two keynote lectures delivered by SIG members, V. Tsirelson (" New frontiers in Charge Density ") and W. Weyrich (" Chemical Bonding as Electronic Coherence ", report on Iucr Newsletter, vol. 10,4, 14, 2002) further testify the vitality and scientific relevance of European scientists in this field.
Workshop on Advanced Methods in X-ray Diffraction Analysis. The XD Programming package. This workshop ( http://harker.chem.buffalo.edu/group/announcement/xd.html ) , sponsored by IUCr was held at Buffalo University in may 2003. The workshop was aimed at presenting a new release of the XD program for X-ray charge density analysis. This release includes interesting features such as new relativistic wave functions for atoms and ions, full topological analysis due to incorporation of topXD in XD, evaluation of atomic and/or molecular multipole moments with several crystal space partitions, a Window version of XD, etc. The workshop enjoyed a large attendance, about 45 young and less young scientists from everywhere in the world, in particular from Europe, and met a great success. The schedule was tight with one main lecture and 3-4 short lectures every morning and the afternoon session fully dedicated to practical tutorials, with attendants divided in two groups, beginners and advanced.
Contribution from members of this SIG was relevant. Not only as authors (L. Farrugia, C. Gatti, Piero Macchi, P. Mallinson) of the new XD features, but also as organizers (P. Macchi) and teachers (L. Farrugia, C. Gatti, Piero Macchi, P. Mallinson) of this workshop.
ECDM-III and ESF PESC Exploratory Workshop on New Information from Modern Charge Density Studies. ( http://www.chem.au.dk/~ECDM-III/index.html ). The Third European Charge Density Meeting, organized by F.K. Larsen (co-chairman of this SIG), Bo Brummerstedt Iversen and Charlotte Secher, and sponsored by the IUCr has really been the fourth in a series of meeting (Durham 1995, Nancy 1996, Barcellona-Sitges 1999) aimed at advancing the craft of electron density determination and interpretation for use in chemical, physical and biological sciences. The organizers decided to try to actively reach out towards other branches of science and applied for funds at the ESF to run in connection with ECDM-III, an Exploratory Workshop with the theme: New Information from Modern Charge Density Studies. The ESF accepted this proposal and granted the necessary financial means to invite about twenty top scientists to come and lecture, and to engage in stimulating interdisciplinary discussions. This made it possible to have a relevant number of the international leaders of the field attending both meetings who ran one after the other, with most of the participants (about 65 for each meeting) in common. They have been very lively, well attended meetings, with lot of discussion, both in and outside the lecture hall. Participants were from 16 different countries, mostly from Europe but also from USA, Japan, Taiwan and Australia. The Sandbjerg Estate conference center, owned by the Aarhus University, provided a splendid location for the two meetings, with excellent conference and living quarters facilities.
ECDM-III opened with a session on the Status and future developments in software for experimental charge density studies that gathered practically all the developers of the software (XD, MOLLY-N, MOPRO, InteGriTy, VALRAY, ENIGMA, TONTO, WinXPRO2003) most currently used in charge density studies. We believe that this was really the first time that such a wide and complete presentation was offered. Suggestions and scientific contacts for either improving or linking these different packages have been proposed and formulated.
The workshop had four sessions, one on Chemical Bonding and Reactivity determined by experimental charge density (CD) studies, another on theoretical CD new interpretive methods and calculations, a third on magnetism in relation to CD studies and a final one on frontiers problems, like "in situ" CD studies of photo-induced phenomena, CD studies under high pressure or electric fields, CD studies from high resolution powder diffraction, etc. The workshop was opened by the plenary lecture given by Professor Philip Coppens, who is the eminent expert in the world. It has been closed by a lecture of the ECA president, Prof. Claude Lecomte, pointing the way forward to use CD analysis in biological sciences and backward to warn CD practitioners of the still unresolved problems in the accuracy of CCD data collection and multipolar modeling of systems containing heavy atoms.
This SIG wishes to express his gratitude to ESF and the organizers of the two meetings for making it possible to have such an healthy mix of researchers both from the experimental and theoretical viewpoint, leading to a very good cross-fertilization of new ideas.
Planning for ECDM-IV: during the two meeting held at Sandbjerg Estate conference center, it was decided to continue with the ECDM series of meetings. The German group (responsible Prof. Ulrich Pietsch, Institute of Physics, Postdam) will be in charge of the organization of ECDM-IV. Possible date is 2006.
ESF Network: an ad hoc meeting to plan to apply for a ESF European Network was held during the ESF PESC workshop named above. Representatives from eleven European countries expressed their interest and will act as national coordinators for such an application. The network will be coordinated by C. Lehman (Mulheim an der Ruhr, Germany) and a proposal will be submitted soon to comply with the next deadline. This network, if approved, should facilitate exchange of people and ideas among laboratories and should help in the financial matters concerning the organization of workshops and schools. It would supply the present SIG with new economical and scientific "momentum".
XIV Sagamore Conference on Charge Spin and Momentum Densities. Several members of this SIG (P. Becker, P. Blaha, C. Gatti, H. Graafsma, A. Gukasov, B.B. Iversen, C. Lecomte, T. Lippman, S. Manninen, F. Tasset) have been actively working in the Scientific Committee of this prestigious international conference. Lecturers from Europe will be particularly numerous. Attendance from Europe is also expected to be significant.
ECM-21: members of this SIG are involved in the organization of two MSs at ECM-21, namely FA4 MS1, The synergy of experiment and theory in studies of charge, spin and momentum densities, chairpersons P. Becker and C. Gatti and FA4 MS2, Impact of charge and spin density studies on molecular sciences, chairpersons F.K. Larsen and N. Ghermani.
Activities listed above, in particular numbers 3 to 6, appear to be certainly in line with the general recommendations for future directions of our SIG. These were already discussed and presented in previous reports. For ease of comparison and judgment, we list again those recommendations below:
P.Becker, F.K.Larsen, C.Gatti
July 21, 2003
Chairman : Pierre BECKER, Professor
SEM/SPMS, Ecole Centrale Paris
Grande Voie des Vignes
92295 CHATENAY MALABRY Cedex, France
tel : 33.1.41.13.13.17 fax : 33.1.41.13.14.37 email : becker@sem.ecp.fr
Co-Chairman : Finn Krebs LARSEN, Professor
Dept of Chemistry, University of AARHUS
DK-8000 AARHUS C, Denmark
tel : 45.89.42.38.97 fax : 45.86.19.61.99 email : kre@kemi.aau.dk
Secretary : Carlo GATTI, Doctor
CNR-ISTM, Dept of Physical Chemistry
Via Golgi 19, Milano, 20133, Italy
tel : 39.02. 503.14277 fax : 39.02.503.14300 email : c.gatti@istm.cnr.it
Report 2001-2002
From
Pierre Becker
June 15, 2002
Report on the activities of the Charge, Spin and Momentum Density SIG
SIG on Charge, Spin and Momentum Density
A major activity of this SIG has been related to the
organization of three MS at ECM 20 (Krakow, 25th-31st
August 2001), one on "Wavefunctions and Properties
from Experiment", another one on "Experimental
Charge Densities" and a third one on "Photo-crystallography".
MS 1 Wavefunctions and Properties from Experiment
Chair: P. Mallinson (UK); Co-chair: C. Gatti (Italy)
Lecturers : D. Jayatilaka on "Experimental
Wavefunctions"; B. Dittrich on the "Group
Additivity in Oligopeptides"; P. Becker on "A
pseudoatomic decomposition of density matrices: unified
approach of charge and momentum densities"; P.
Macchi on the "Electron density distribution in
Metal Carbonyl Clusters: the role of the Madelung field";
J.M. Raulot on "Electronic structure and bonding in
ferroelectric lead perovskites: a comparison to alpha PbO";
P. Starynowicz on "Electron density in phosphoenol-pyruvate".
MS 2 Experimental Charge Densities
Chair : P. Becker (France); Co-chair: W. Maniukiewicz (Poland)
Lecturers : L. Dobrzynski on "The maximum Entropy
Method in Charge Density studies"; B. Guillot on
"Multipolar refinement of proteins: tools, methods
and applications on Aldose Reductase"; E. Molins on
"From the topology of the electron density to the
physical properties"; M. Souhassou on the "Study
of molecular magnetic interactions by experimental
electron density and its topological analysis"; M.
Dutheil on the "X-ray Deformation density in B12C3.
MS 3 Photo-crystallography
Chair: T. Luty (Poland); Co-chair: H. Cailleau (France)
Lecturers : A. Rousse on "The bright future of time-resolved
crystallography in the subpicosecond timescale; J.R.
Helliwell on "The structural chemistry of
hydroxymethylbilane synthase"; S. Techert on "Picosecond
Photo-Crystallography determines transient structural
changes in Organic Chromophores"; Y. Ohashi on
"Photo-excited structure of a platinum complex ion;
S. Koshihara on "Electronic and Structural Phase
Control by Light Excitation.
These three MSs were all very successful and enjoyed a
very large and qualified participation (about 100
scientists at each MS), not only from Europe.
A main concern of this SIG was that these MSs could offer
examples where the three topics (Charge, Spin and
Momentum) involved in the SIG were not discussed
separately as it is common practice. A second, not less
important aim, was that these MSs could emphasize the
very strict relationship existing between CSMD studies,
hot questions in materials science and in biological
interactions. Overall, we believe that these goals were
substantially achieved, especially in some of the
lectures and for either one or the other of the goals
mentioned above. The MS on Photocrystallography, although
not immediately related to the present main activity of
this SIG, has disclosed the bright future of time-resolved
crystallography in the sub-picosecond timescale. The
possibility to observe ultrafast structural
rearrangements, making feasible the track of reaction
intermediates with a full mapping of transient atomic
behavior, and/or the capability of producing localized
photo-excited species to trigger macroscopic phase
transitions is of large importance for the future
activity of this SIG. For instance, the strong electron-electron
and electron (spin)-lattice interactions in charge
transfer complexes, which are a fascinating topic for
CSMD studies, are presumably acting as the driving force
in the conversion process of the localized photo-excited
species into the macroscopic phase domain. During an
informal meeting of the CSMD community, held during ECM20,
it has been suggested that a MS title like "Structural
and electronic photoinduced effects" could have
better reflected the importance of photocrystallography
for materials science and could have also attracted a
larger and diversified audience to MS 3.
The poster sessions associated to the three MS were also
successful, with a large attendance to the 11 presented
posters. While the number of posters presented within
these MSs was numerically scarce, the increasing use of
CSMD analysis in various scientific areas was testified
by the not negligible number of lectures and posters
presented by the CSMD community in other sessions, like
that on Building, Visualization and Modeling, on
Perovskite Materials, on Intermolecular Interactions, on
Prediction of crystal structures, etc.
The plenary lecture by Claude Lecomte (LCM3B, Nancy,
France) on the "New applications in Charge Density
Research" showed how the charge density research may
be applied to materials science, chemistry, physics,
mineralogy and, quite recently, even to biology. This
lecture has also emphasized as the 3rd generation
synchrotron sources will soon allow charge density
determinations under extreme conditions (T,P, electric
field, etc.) opening a totally new era for CSMD studies.
Our SIG has been strongly involved with the scientific
organization and scientific activity of the 2001 Gordon
Research Conference (GRC) on "Electron Distribution
and Chemical Bonding" (Mount Holyoke College, South
Hadley, MA, July 8-13, 2001) This GRC, which has been
chaired by Claude Lecomte, (Nancy, France) and co-chaired
by John Spence (Arizona State University, Tempe, USA),
was judged very successful by most of the participants
and enjoyed a very large participation, with
representatives from Europe being the majority. Hot
topics like the charge density under extreme conditions,
the new perspectives in modeling of X-ray data, the new
developments in topological analysis, the degree of
complementarity of X-ray and electron diffraction have
been discussed at length. New fields like the electron
density studies on proteins, the molecular magnetic
materials or new emerging techniques like DAFS have been
highlighted. New insights in understanding the ubiquitous
intermolecular interactions and recent progresses in
conceptual Density Functional Theory as a tool for charge
density studies have also been presented. Besides
chairing, Europeans have been in charge of 11 out of 22
lectures and have been the discussion leaders of 7 out of
the 9 sessions. This GRC has also been an important
occasion to strengthen the scientific collaboration with
SIG on Molecular Interaction and Recognition, with SIG on
Extreme Conditions and with the increasingly growing
theoretical community of the ELF (Electron Localization
Function). On the basis of scientific content, large
attendance and general positive judgment, the board of
GRC trustees has approved a next GRC on the same subject,
to be held in 2004. In the course of the conference, J.
Spence has been elected as the chair for the next
conference and one member of our SIG, C. Gatti, as the co-chair.
Members of our SIG contributed to the XIth Symposium on
Organic Crystal Chemistry (Poznan-Rydzyna, Poland, August
20-24, 2001) and the XIVth Conference on Horizons in
Hydrogen Bond Research (Torino, Italy, September 3-7,
2001). In lectures by K. Hermansson, F. K. Larsen, C.
Lecomte, P. Macchi and I. Olovsson charge density aspects
of hydrogen bonding, including topological analysis and
theoretical evaluations were presented and offered
significant complement to the spectroscopic description,
which resulted in lively discussions. J. Mayers talked
about measurement of proton momentum distributions by
neutron scattering as a means of finding evidence for
quantum tunneling of the proton.
Members of our SIG have also been involved in the
organization (C. Gatti) and lectures ( P. Macchi, P.
Roversi, C. Flensburg, R. Orlando, C. Gatti, O. Moze) of
a full-day short course on "Metodi Sperimentali e
teorici di determinazione delle densit? di Carica e di
Spin" held within the XXXI Congress (Parma 18-22
September 2001) of the Italian Crystallographic
Association. The course enjoyed a numerous, qualified
participation and lot of discussions at the end of each
lecture. The opening lecture of the Congress was given by
C. Lecomte who talked about the combination of ultra high
resolution diffraction studies on proteins with
deformation densities data-bank and ab-initio theoretical
calculations". This lecture showed how the
refinement of proteins with a multipolar ED model in
which the multipole populations are transferred from
previous peptide studies led to the observation of
valence electrons on covalent bonds of the most ordered
protein residues.
Our SIG is also currently involved with the scientific
activity planned for the next XIX IUCr congress (Geneve 6th-15th
August 2002) where we are in charge of the organization
of 3 MS (M9 :"X-ray and Neutron Magnetic
Crystallography"; M28 "Molecular and Crystal
Properties from Charge and Spin Densities"; M41
"Quantum Crystallography: Electronic Correlation and
Bonding") and strongly involved in others MSs, like
M21 on "Low temperature crystallography: methodology
and Application". V. Tsirelson will give a plenary
lecture on "New frontiers in Charge Density"
and W. Weyrich on "Chemical Bonding as Electronic
Coherence".
Finally, thanks to the main effort of Finn Larsen and Bo
Iversen (Aarhus, DK), this SIG is organizing the third
European Charge Density Meeting, ECDM-III, to be held in
the last week of June 2003 at Sandbjerg Estate- Aarhus
University Conference Centre. Larsen and Iversen have
also submitted a proposal for a PESC Exploratory Workshop
on "New Information from Modern Charge Density
Studies" which should take place during the ECDM-III.
The workshop has the ambitious aim of bringing together
scientists from disciplines using charge density (CD)
concepts with scientists specialized in measuring,
calculating and interpreting the CD. In this way the
workshop shall attempt to build common grounds for the
many fields drawing on the information contained in the
CD, but also, in the bridging process, provide a forum in
which new directions for future CD studies can be
envisioned. While Europe has indeed a leading position in
CD research with many highly active research groups, yet
there is relatively little inter-European collaboration.
The proposed workshop will provide a forum, which can
catalyze collaboration across traditional boundaries (national
as well as scientific) and, as a side result, provide new
impulse to this SIG.
Several of the activities listed above in this report
seem to us to be in line with the general recommendations
for future directions of our SIG which were already
discussed and presented in the previous reports. For ease
of comparison and judgment, we list again those
recommendations below:
1. Due to specialization, each of the three topics
involved in this SIG have a tendency to be discussed
separately, and one of our goals is definitely to develop
programs combining the three aspects of electron density
functions : for example, no program exists that can
extract information from combined structure factors and
Compton profiles, or from both X Ray and magnetic neutron
structure factors.
2. We think it's important to promote activities devoted
to the study of intermolecular interactions, cohesive
forces, in relation to electron density functions. How
can the knowledge of electron densities help in
predicting chemical behavior of condensed matter is an
important topic (where studies of electric potential play
a crucial role). Emphasis should be put on the
relationship between electron density functions and the
behavior of materials under quite general conditions.
Strong collaborations with other SIGs, such as the one on
Intermolecular effects should be a priority in this
respect.
3. A strong effort needs to be done in order to correlate
our experience with other fields of condensed matter
research, and workshops could be organized with that aim.
4. An effort should be devoted to the systematic study of
electron density response to applied fields, constraints,
electronic excitations. Again collaborations with the SIG
on instrumentation is suggested.
5. Several programs are of general use in our community,
both theoretical or devoted to data analysis. It seems
interesting to develop, for example through internet,
sites where people could exchange their experiences and
discuss possible improvements, or needs for new codes...
6. A site where papers related to our field could be
accessed (abstracts, references), even at the pre-print
level, seems of interest to many people. In the same
spirit, one should have systematic information concerning
the most relevant forthcoming meetings.
7. Through the European community, one should look for
possible grants for thesis students, post-docs...
8. Organization of schools, workshops, sponsoring ECDMs,
ECM meetings will be a priority, of course.
P.Becker, F.K.Larsen, C.Gatti
