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CCP1 Meetings

Forthcoming Computational Chemistry Meetings

Date Description Venue
September 5th - 17th, 2010 UK Summer School in Theoretical Chemistry

Applications are invited for the second UK Summer School in Theoretical Chemistry, to be held in the Department of Chemistry and St. Catherine's College, Oxford. The School is generously sponsored by EPSRC, and supported by the Royal Society of Chemistry.

The School is designed for postgraduate students in theoretical or computational chemistry, or those with a joint interest in theory and experiment, typically in their first or second year of research.

The aim of the School is to provide a broad-based introduction to key concepts and techniques that underpin research in theoretical and computational chemistry. Topics covered will range from core quantum mechanics, statistical mechanics and mathematics; to facets of electronic structure theory, chemical reaction dynamics, liquid state theory and methods of computer simulation.

The School will be built around a series of lecture courses covering core subjects and applications, accompanied by examples classes with tutorial support. Lectures will be given by active members of the UK theoretical chemistry community, including: Ali Alavi (Cambridge), Jon Doye (Oxford), Peter Grout (Oxford), George Jackson (Imperial), Peter Knowles (Cardiff), David Logan (Oxford), Fred Manby (Bristol) and David Manolopoulos (Oxford).

Attendance is free for students at UK Universities who hold EPSRC studentships or who would otherwise qualify for EPSRC funding. A limited number of full cost places may be available for other students.

St. Catherine's College, Oxford
5th to 8th July 2010 IX Girona Seminar Electron Density, Density Matrices, and Density Functional Theory Dedicated to Prof. Dr. Ramon Carbo-Dorca on occasion of his 70th birthday

The Girona Seminars have taken place in the historic town of Girona every two years since back to 1993, with the aim of bringing together, in a beautiful environment and in an informal and friendly atmosphere, young and senior scientists.

For 2010, we have decided to continue the organization of the Girona Seminars that started in 1993 and has continued until 2008 with the VIII edition. The IX Girona Seminar will be held at the Universitat de Girona from July 5th until July 8th 2010 and will be dedicated to Prof. Dr. Ramon Carbo-Dorca on occasion of his 70th birthday.

The aim of the conference is to give the audience an impression of the recent developments and applications of quantum chemistry for the analysis of the electron density, density matrices, and density functional theory. This will be the main subject, although, following the philosophy of the previous Girona Seminars, other aspects such as theoretical chemistry, quantum chemistry, mathematical chemistry, molecular similarity, molecular properties, nature of the chemical bond, and quantitative structure-property relationships will be also welcome.

Girona
June 30 - July 3, 2010 Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms

This meeting will address formulation issues, numerical methods, and the implementation of algorithms for probing molecular models, especially multiscale simulation methods. We will bring together mathematicians and computer scientists with physical scientists, to accelerate the transfer of theoretical methodology mathematical ideas into applications. Specific Themes

Note: it is anticipated that the meeting will be wider than these topics, but many of the invited presentations will be focussed on these issues.

  • Multiscale formulation of molecular problems, e.g. path sampling algorithms
  • Adaptive and parallel algorithms
  • Methods for finding reaction pathways, free energies and rates
  • Sampling methods based on dynamics and stochastic dynamics
  • Nonequilibrium methods
  • Applications to biomolecules

Edinburgh
27-30 June 2010 Computational Molecular Science (CMS) conference

We are organizing the second of our series of CMS conferences to promote and explore the best of UK computational molecular science. We will have 5 plenary speakers (Richard Catlow, Daan Frenkel, Andrew McCammon, Arieh Warshel and Hans-Joachim Werner) as well as a number of mostly UK speakers. Our aim is to bring together the best practitioners in the field, with a broad and inclusive interpretation of 'computational molecular science'. Registration is open at http://www.chm.bris.ac.uk/cms , and the deadline is 9th April 2010. Registrations after this date will attract a higher fee.

Royal Agricultural College, Cirencester
2nd August - 9th August 2009 INTERNATIONAL SUMMER SCHOOL - Quantum Monte Carlo and the CASINO program IV

The fourth international summer school in the series "Quantum Monte Carlo and the CASINO program" will take place during August 2008 in the Towler Institute monastery in the Tuscan Apuan Alps, organized and hosted by members of Cambridge University physics department's Theory of Condensed Matter (TCM) Group. The aim of the school is to give students a thorough introduction to quantum Monte Carlo as a method for performing high-quality calculations of the electronic structure of real materials. The course is designed for young scientists who have no previous experience with this technique, though anyone interested is welcome to take part.

Vallico Sotto, Tuscany, Italy
25th July - 1st August 2009 INTERNATIONAL WORKSHOP: Quantum Monte Carlo in the Apuan Alps V

Continuing the series of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a fifth International Workshop to discuss the development and application of the continuum quantum Monte Carlo method in condensed matter physics and quantum chemistry. The conference will take place in our 16th Century monastery in the mediaeval high mountain village of Vallico Sotto (in the Tuscan Apuan Alps near the beautiful Italian city of Lucca).

Vallico Sotto, Tuscany, Italy
June 22-27, 2009 13thInternational Congress of Quantum Chemistry (ICQC)

The International Congresses of Quantum Chemistry are organized by the International Academy of Quantum Molecular Sciences (IAQMS) based in Menton, France.

The First ICQC was held in Menton, France, in 1973. The four latest congresses were Kyoto 2006, Bonn 2003, Menton 2000 and Atlanta GA 1997.

Helsinki, Finland
October 7-10, 2008 Methods of Molecular Simulations MMS08

The objective of the workshop is to report on new developments in the field of methods for molecular simulation, including the topics:

  • Network-based and Markov state models
  • Statistical Mechanics
  • Quantum and Quantum-Classical Methods
  • Multi-Scale and Coarse-Graining Methods
  • Protein Folding and Conformational Rearrangement
Heidelberg, Germany
October 7-10, 2008 Electronic Processes in pi-Conjugated Molecules

An international conference that deals with synthetic, physical, spectroscopic, theoretical, and applied aspects of pi-conjugated molecules, and of the important materials composed thereof.

It is organized within the framework of graduate college GRK1221 "Control of Electronic Properties of Aggregated pi-Conjugated Molecules" of German Science Foundation. A flyer of the conference is available on that site. Further information will become available on that graduate college web page in due course. Registration for the conference will open at the beginning of April, and information about travelling and accommodation will then also be available; the expected conference fee will be 100 Euro (50 Euro for PhD students).

Wüzburg, Germany
September 14-19, 2008 WATOC 2008

The World Association of Theoretical and Computational Chemists (WATOC) is the major international organisation representing theoretical and computational chemists. The 2008 World Congress of WATOC, namely WATOC 2008, will be held in Sydney, Australia from September 14-19, 2008. Held every 3 years, the WATOC World Congresses represent the major worldwide event that brings together an international network of theoretical and computational chemists. These Congresses are the main international conferences in the bourgeoning field of computational chemistry, and attract strong participation from government, industry and academia.

Sydney, Australia
September 10-13, 2008 Beyond the non-relativistic Schrödinger equation %G—%@ from the Dirac-equation to electroweak theory.

This conference is a satellite meeting to the WATOC2008. It brings together the experts in the field of relativistic quantum chemistry, quantum electrodynamic effects and electroweak interactions in molecules and the solid state with particular applications to heavy and superheavy element chemistry.

The primary goal of the conference is to bring together excellent scientists from all over the world to exchange ideas at the cutting-edge of Relativistic Quantum Chemistry. Relativistic Quantum Chemistry (also Computational Chemistry and Theoretical Chemistry in general) applies innovation to the design and realisation of thoretical methods and computational implementations that: describe atomic and molecular systems to a high degree of accuracy; are conceptually clear and mathematically sound; and have been designed for efficient implementation in computer algorithms. Relativistic Quantum Chemistry is driving innovation in both academia and industry and has vastly improved our understanding of fundamental concepts and processes. It is one of the few areas of chemistry where the overlap with pysics is very large and novel research solutions in academia are obtained through cooperation of both disciplines. As such this is also an excellent conference for younger scientists and students as well as more established researchers in the field.

Auckland, New Zealand
September 7-19, 2008 Theoretical Chemistry Summer School 2008
  • The School will be aimed at doctoral students typically at the end of their first year (and we'd hope to attract some 25 or so participants). We have in mind mainly those taking a doctorate in theoretical chemistry, although would also welcome students with a joint interest in theory and experiment.
  • The School aims both to reflect the broad diversity of theoretical chemistry as a subject, and to focus on basics/fundamentals. We have put together an informal Committee, with experienced representatives from 7 different UK universities, to discuss and advise on the structure and detailed content of the School.
  • Subjects covered will include "core" elements of quantum mechanics, statistical mechanics and mathematics; as well as electronic structure theory, chemical reaction dynamics, liquid state theory and methods of computer simulation. Problem solving/classes will form an integral part of the School. We anticipate some 8 or so Lecturers for the School, from a range of UK universities, each experienced in one or other of the areas mentioned above and including several from the younger end of the spectrum).
  • We are hoping to raise sufficient funding to cover full accommodation and fees for student participants.
St. Catherine's College, Oxford, U.K
September 2-5, 2008 Electronic Structure: principles and applications (ESPA 2008)

The first meeting of this series was held in Miraflores de la Sierra (Madrid) in 1998. Further editions were held in San Sebastian (2000), Sevilla (2002), Valladolid (2004) and Santiago de Compostela (2006).

The conference covers all topics in the field of Theoretical and Computational Chemistry. Contributions on the theory, methodology and applications of all aspects of Computational Chemistry are invited, including, but no limited to electronic and molecular structure, condensed phase, bio- and chemoinformatics and reaction mechanisms.

The conference program will consist of plenary lectures and oral and poster presentations.

English will be the official language of the conference.

Palma de Mallorca,Spain
Aug 31-Sept 15, 2008 Time-Dependent Density-Functional Theory: Prospects and Applications

The aim of the school is to introduce theoretical, practical, and numerical aspects of time-dependent density-functional theory (TDDFT) to young graduate students, post-docs and even older scientists that are envisaging a project for which TDDFT would be the tool of choice.

This school is also part of a more general training effort conducted at the European level through the Psi-k Marie Curie Series of Events (Psi-k Training in Computational Nanoscience) and the NANOQUANTA network of Excellence.

The school will be followed by an international workshop, where the new developments of TDDFT and Many-Body Techniques for the calculation of excitations will be discussed.

Benasque Center for Physics, Spain
21-23 August 2008 3rd CMM "Users Meet Developers" Workshop on QM/MM Simulations

The primary goal of this workshop is to encourage communication between users and developers of different hybrid quantum mechanics / molecular mechanics (QM/MM) approaches and implementations. It is meant to be a forum to exchange ideas about solutions to common problems, demonstrate successes of QM/MM applications and to discuss ways to make QM/MM calculations more accessible for newcomers to the field. To this effect QM/MM interface code developers, experienced QM/MM users and motivated QM/MM newcomers with experience in either QM- or MM-calculations are invited to participate.

University of Pennsylvania, USA
3rd August - 10th August 2008 INTERNATIONAL SUMMER SCHOOL - Quantum Monte Carlo and the CASINO program III

The third international summer school in the series "Quantum Monte Carlo and the CASINO program" will take place during August 2008 in the Towler Institute monastery in the Tuscan Apuan Alps, organized and hosted by members of Cambridge University physics department's Theory of Condensed Matter (TCM) Group. The aim of the school is to give students a thorough introduction to quantum Monte Carlo as a method for performing high-quality calculations of the electronic structure of real materials. The course is designed for young scientists who have no previous experience with this technique, though anyone interested is welcome to take part.

Vallico Sotto, Tuscany, Italy
26th July - 2nd August 2008 INTERNATIONAL WORKSHOP: Quantum Monte Carlo in the Apuan Alps IV

Continuing the series of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a fourth International Workshop to discuss the development and application of the continuum quantum Monte Carlo method in condensed matter physics and quantum chemistry. The conference will take place in our 16th Century monastery in the mediaeval high mountain village of Vallico Sotto (in the Tuscan Apuan Alps near the beautiful Italian city of Lucca).

Vallico Sotto, Tuscany, Italy
21-25 July 2008 NSCCS AMBER workshops

The EPSRC National Service for Computational Chemistry Software is pleased to announce two workshops on the software package AMBER during the week of the 21st - 25th July 2008. The first workshop (21st - 23rd July) will provide a basic introduction to the software package, while the second workshop (24th - 25th July) will be an advanced course specifically geared around the new features in AMBER v10. Both workshops will be held in the Chemistry Department at Imperial College London and will be given by Professor Ross Walker (University of California, San Diego & San Diego Supercomputer Center), Dr Thomas Steinbrecher (The Scripps Research Institute) and Dr Ian Gould (Imperial College London).

Imperial College London, U.K.
July 19-24, 2008 The Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI)

Held every three years, ISTCP Congresses continue the tradition of showcasing the achievements and advances in all areas of theoretical chemical physics, with special emphasis on the interaction between experimental and theoretical physical chemistry, chemical physics, and materials and life sciences. The scope of ISTCP-VI will cover a broad range of topics that include Biophysical/Medical Simulations, Statistical Mechanics, Quantum Chemistry, Density-Functional Theory, Coupled Clusters, Quantum Monte Carlo, Quantum/Classical Dynamics, Nanosystems, Coherent Control, Ultra-cold Chemistry, AttoScience, and Novel Materials.

As usual, the proceedings of the Congress will be published in the International Journal of Quantum Chemistry (IJQC) and Progress in Theoretical Chemistry and Physics (PTCP). Research papers will appear in IJQC (Wiley) while review papers will appear in PTCP (a book series published by Springer).

With extensive advertising all over the world, we anticipate the total number of participants to ISTCP-VI to reach 250. This will definitely be a wonderful opportunity to know the latest cutting- edge advances in theoretical chemical physics and to network with your colleagues worldwide.

University of British Columbia, Vancouver, Canada
July 7-12, 2008 Mixed Quantum-Classical Dynamics: Foundations and Application to Photo-Biological Questions

Experts from different fields will lecture on topics that include excited-state dynamics simulations, excited-state quantum chemistry, and hybrid methods. Additionally, intensive computational training on mixed quantum-classical dynamics simulation methods will be provided.

The School is aimed at graduate students and researchers holding some basis on quantum chemistry. The deadline for registration is May 31. The number of participants is limited and earlier registrations have priority.

Vienna, Austria
July 7-10, 2008 VIII Girona Seminar on Aromaticity: Basics and Applications

The Girona Seminars have taken place in the historic town of Girona every two years since 1993, with the aim of bringing together, in a beautiful environment and in an informal and friendly atmosphere, young and senior scientists. The forthcoming VIII edition will be specially devoted to the recent developments and applications of Quantum Chemistry for the analysis and quantification of one of the most controversial classical concepts of chemistry: aromaticity. Furthermore, following the tradition of this conference, other aspects of Quantum, Theoretical and Mathematical Chemistry such as Density Functional Theory, Electron Distribution and Chemical Bonding, or Photochemistry will be covered as well.

Girona, Spain
July 6-10, 2008 Current Trends in Theoretical Chemistry V

The conference will cover various aspects of quantum chemistry, starting from recent methodological developments to applications. The main topics of the conference include (but are not limited to):

  • New developments in quantum chemistry
  • Theoretical methods in spectroscopy and molecular physics
  • Low-order scaling SCF methods
  • Modern semiempirical methods
  • Information theory of molecular systems
  • Quantum methods of solid state theory
  • Application of computational chemistry to biological systems
  • Modeling of catalytic processes
Krakow, Poland
July 1-8, 2008 The 4th EMBO Practical Course on Biomolecular Simulation

The course topics will include:

  • Molecular and Brownian dynamics simulation
  • Monte Carlo techniques
  • electrostatics
  • free energy calculations
  • QM/MM
  • homology modeling
  • drug design

Course organizers:

  • Michael Nilges (Pasteur Institute, Paris)
  • Rebecca Wade (EML Research, Heidelberg)

Course lecturers:

  • Arnaud Blondel
  • Valerie Daggett
  • Konrad Hinsen
  • Leslie Kuhn
  • Richard Lavery
  • Phineus Markwick
  • Alan Mark
  • Adrian Mulholland
  • Tom Simonson
  • Anna Tramontano
Pasteur Institute, Paris, France
June 29-July 3, 2008 2008 Symposium on Computational Chemistry and HPC (High Performance Computing) Applications

Supported by the Virtual Laboratory for Computational Chemistry (VLCC), Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences and National Natural Science Foundation of China will take place in Qingdao, China, June 29 - July 3, 2008. This symposium will cover topics on advancements of computational chemistry and physics in understanding electronic structures, energetics, and dynamics of molecules and condensed phases, as well as related high performance parallel software.

Qingdao, China
June 23-28, 2008 Modelling and Design of Molecular Materials 2008

Modelling and Design of Molecular Materials is a biannual conference devoted to presenting contemporary computational methods along with their applications in molecular modelling and molecular material design and related fields. Planned sessions include:

  • catalyst design
  • drug design
  • design of materials for electronics
  • new computational methods
  • structural genomics
  • biopolymer structure prediction
  • modelling chemical reactions
  • modeling intermolecular interactions

Refereed conference proceedings will be published in the Journal of Molecular Modeling. Proceedings from previous conferences can be found in the same journal - in the July 2007 issue from MDMM 2006 and in the September 2005 issue from MDMM 2004. Some contributions from the 2004 meeting have also appeared in the Springer book volume Molecular Materials with Specific Interactions: Modeling & Design.

Piechowice, Poland
June 23-25, 2008 ICCS 2008 : Advancing Science and Society through Computation

The International Conference on Computational Science 2008 (ICCS 2008) aims to bring together researchers and scientists from mathematics and computer science as basic computing disciplines, researchers from various application areas who are pioneering advanced application of computational methods to sciences such as physics, chemistry, life sciences, and engineering, arts and humanitarian fields, along with software developers and vendors, to discuss problems and solutions in the area, to identify new issues, and to shape future directions for research, as well as to help industrial users apply various advanced computational technique.

Kraków, POLAND
June 22-25, 2008 Computational Molecular Science 2008

Computational methods now make an immense contribution to the molecular sciences. CMS 2008 is a conference to bring together researchers working both on methodological developments and on applications in all areas of molecular science.

Plenary speakers are:

  • Jean-Pierre Hansen, Cambridge
  • Martin Head-Gordon, Berkeley
  • Martin Karplus, Harvard
  • Michael Klein, Penn
  • Mike Robb, Imperial
The Royal Agricultural College, Cirencester,UK
June 22-25, 2008 5th European Charge Density Meeting

Topics and keynote lecturers

  1. New directions in QTAIM and bond descriptors (A. Martin Pendas, Oviedo)
  2. Chemical applications of charge density (D. Stalke, Goettingen)
  3. Quantum Chemistry progresses for charge density studies (R. Dovesi, Torino)
  4. Effects of extreme environments on chemical bonding (A. Oganov, Zurich)
  5. New directions in refinement (B. Dittrich)
  6. Intermolecular Interactions Part A: theory of molecular aggregation (A. Gavezzotti, Milano)
  7. Intermolecular interactions Part B: a multipolar model approach (P. Coppens, Buffalo)
  8. Charge and spin densities in materials science (S. Dahaoui, Nancy)
  9. Charge density in the life sciences (P. Luger, Berlin)
  10. Large facilities: opportunities and challenges (B. B. Iversen, Aarhus)
Gravedona, Lake of Como, Italy
June 9-13, 2008 4th MOLCAS Workshop

The workshop is addressed to users and potential users of the MOLCAS suite, and it is not intended as a course on electronic structure theory but a practical approach to the use of the MOLCAS program. Some knowledge on quantum chemical methods is desirable, but no previous experience with MOLCAS is required. The workshop will consist of 25% lectures and 75% practical sessions. Researchers interested in using MOLCAS as a platform to implement their own software are also welcome.

Bojnice, Slovakia
April 29-30, 2008 22nd Darmstädter Molecular Modelling Workshop

The Molecular Modeling Workshop in Erlangen provides research students and new postdoctoral scientists the perfect opportunity to present their research to the molecular modeling community. Scientists at the beginning of their academic careers are able to meet new colleagues in academia and industry.

Every year, the organisers welcome both poster or lecture contributions in English or German from all areas of molecular modeling including life sciences, physical sciences, material sciences and the nano sciences.

The aim of the Modeling Workshop is to introduce research in progress. The workshop is the perfect venue to introduce new methods in molecular modeling that can be applied to many disciplines. The workshop is suitable for everyone, those who want to gain experience in presentation skills and those who just want to network in a friendly relaxed environment.

University of Erlangen-Nuremberg, Germany
March 31st-2nd April, 2008 MGMS Spring Meeting - Bio-inorganic Chemistry

The use of theoretical and computational methods to tackle problems in bio-inorganic chemistry is an important and rapidly expanding field. From the elucidation of mechanisms in enzymes to the design of new drugs, computational bio-inorganic chemistry has the potential to make crucial contributions to many areas of modern science. This conference will discuss and disseminate recent advances in these areas.

Cardiff University, UK
March 11-13, 2008 Molecular Modelling: Tools, GUIs and Visualisation

This is a CCP1 meeting looking at graphical interfaces, visualisation and tools for molecular modelling in general, but with the focus towards electronic structure.

There are a large number of graphical interfaces and associated tools for working with electronic structure and molecular mechanics/dynamics codes in use in the computational chemistry community today. Many of these tools do similar jobs, but all have their own specialities, strengths and weaknesses.

The aim of this meeting is to bring together the developers and users of these tools to:

  • raise awareness of the existing software tools and capabilities.
  • allow users to give the developers feedback on what is needed and which areas are not being sufficiently covered.
  • explore novel ways of visualising molecular data and other tasks.
  • eprovide an opportunity to discuss collaborations.

We already have speakers confirmed from projects including OpenBabel, Avogadro, Molekel, Jmol, Molpro, cclib, GaussSum, AOMix, The CCP1GUI, GAMESS, and GAMESS-UK.

We still have some slots available for speakers, so if you are a code developer or user, and would be interested in speaking, then please contact: Jens Thomas

Holiday Inn, Runcorn, U.K.
March 1-4, 2008 22nd Austin Symposium on Molecular Structure

The biennial Austin Symposia bring together scientists using a wide variety of techniques including diffraction, spectroscopy and theoretical methods to understand both static and dynamic aspects of molecular structure and the resulting insights into chemical bonding. Attendance is international with a large fraction of papers presented by scientists from outside the U.S. The mix of experts using different approaches to a common goal has proved to provide a highly stimulating environment for cross-disciplinary interaction.

Austin, Texas, USA
January 30, 2008 RSC Faraday Division Half-Day Symposium and Centenary Lecture: First Principles Computation of Structure and Dynamics
  • D E Manolopoulos: Beyond Quantum Transition State Theory
  • M Mella: Exploring Isomerisation/Dissociation Processes via Molecular Simulation: application to H+(H2O)n
  • F R Manby: Accurate Condensed Phase Electronic Structure Theory
  • T U Helgaker: Centenary Lecture, The Application of Quantum Chemistry to Large Systems
Cardiff University, U.K.
January 21, 2008 RSC Symposium on Modern Electronic Structure Theory
  • Dr. Mike Bearpark: Computing excited states and geometry changes in large molecules
  • Prof. Trygve Helgaker: Centenary Lecture 2008, The right result for the right reason: a tour of high-accuracy quantum-chemical methods
Birmingham University, U.K.
January 14-17, 2008 Computational Biophysics with Chemical Accuracy

Organised in association with the Royal Society of Chemistry Theoretical Chemistry Group and Zing Conferences. The programme will consist of invited lectures, 25+ contributed talks and several poster sessions, with ample time for discussion between the formal sessions. The conference is designed to span a wide range of computational biology and chemistry at the cutting edge, encompassing protein folding, molecular simulation, protein-ligand interactions and quantum chemistry.

Bolans Village, Antigua and Barbuda
December 16-21, 2007 2007 Minerva-Gentner Symposium on: "Time-Dependent Density-Functional Theory and Applications"

The purpose of the symposium is to discuss the latest developments in time-dependent density functional theory, its implementation and its applications. The participants will focus on:

  • Open theoretical problems challenging TDDFT approaches
  • Methods of solution, in particular new functionals and approaches
  • New implementations
  • Novel/unique applications of TDDFT
Hilton Queen of Sheba, Eilat, Israel
Novermber 2-3, 2007 16th Conference on Current Trends in Computational Chemistry (CCTCC)

This symposium, organized by Jackson State University, covers all areas of computational chemistry as well as quantum chemistry. The format consists of a series of (invited) plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor Pople, several years ago we inaugurated a new tradition for the second decade of our conferences. Starting with the 11th CCTCC each meeting is featuring a talk named after eminent computational chemists. This year the fifth presentation in this series will be given by Dr. Rodney J. Bartlett from the University of Florida. The 16th Conference will also feature another talk given in the ancillary Noble Lecture Series.

Jackson, Mississippi, USA
September 19-22, 2007 IGK710 Workshop "Methods of Molecular Simulation 2007"

The objective of the workshop is to report on new developments in the field of methods for molecular simulation, including the topics:

  • Network-based and Markov state models
  • Statistical Mechanics
  • Quantum and Quantum-Classical Methods
  • Multi-Scale and Coarse-Graining Methods
  • Protein Folding and Conformational Rearrangement
IWR Heidelberg, Germany
September 19-22, 2007 A Coastal Voyage of Current Density Functional Theory (CDFT)

Current density functional theory (CDFT), in which the electronic energy is a functional of charge AND current density, is a natural extension of the highly successful density functional theory (DFT). In order to boost further developments in this domain, we have decided to organize an international workshop on the famous Coastal Express gathering the leading experts in this field:

  • Paul L. de Boeij
  • Kieron Burke
  • Klaus Capelle
  • Matthias Ernzerhof
  • Helmut Eschrig
  • Andreas Grling
  • Eberhard K. U. Gross
  • Walter Kohn (tentative)
  • Gustavo Scuseria
  • Dage Sundholm
  • Carsten A. Ullrich
  • Giovanni Vignale
Tromsø, Trondheim, Norway
September 12-15, 2007 Local Correlation Methods: From Molecules to Crystals The workshop should setup a platform for presenting and discussing results and progress in the development and application of local quantum chemical correlation methods, especially for crystals and other extended systems. It should bring together the various theoretical groups which are currently working in this field. The workshop will focus on method deveopment and much time will be provided for individual discussions aside the regular seminar schedule.

Dresden, Germany
September 10-13, 2007 Methods and Applications of Hybrid QM/MM Simulations to Biomolecular Systems

The workshop will explore computational approaches for the simulation of enzymatic reactions. The course will present the relevant theoretical background including ab initio and semiempirical molecular orbital methods, density functional theory, molecular mechanics force fields, hybrid Quantum Mechanical/Molecular Mechanical potential energy functions, and simulation techniques on high performance computers. Case studies based on determining the free energy profile for a reaction in the gas phase, in water (using both implicit and explicit solvent) and in an enzyme active site will be presented using primarily the DYNAMO library. Experience with DYNAMO is helpful but not a prerequisite for attendance.

Pittsburgh, PA, USA
30 August - 5 September, 2007 Quantum Systems in Chemistry and Physics XII

Quantum Systems in Chemistry & Physics workshop have been held annually since 1996. The QSCP Workshops aim to bring together chemists and physicists interested in quantum systems in molecular, nano and material sciences. The emphasis of the QSCP Workshops is on many-body methods: the development of innovative theory and its computational realization, together with their application to a broad range of problems.

The 2007 Workshop will include sessions on:

  • Concepts and Methods in Quantum Chemistry and Physics; Correlation, Relaxation and Relativity Treatments
  • Molecular Structure and Spectroscopy; Valence Theory, Nuclear Motion, Vibronic Effects
  • Atoms and Molecules in Strong Electric and Magnetic Fields
  • Condensed Matter; Complexes and Clusters; Surfaces and Interfaces
  • Molecular and Nano-Materials and Electronics
  • Reactive Collisions and Chemical Reactions
  • Computational Chemistry, Biochemistry and Chemical Physics
Royal Holloway College, England
August 26-30, 2007 12th Density Functional Theory Conference The DFT2007 Conference will be devoted to fundamental and applied aspects of Density Functional Theory in Chemistry and Physics, focussing on recent advances in:
  • Van der Waals interactions
  • Properties
  • Density Matrices and functionals
  • Linear scaling methods
  • Time-dependent DFT
  • Functionals and applications
  • Orbital dependent functionals and OEP
  • Catalysis
  • Large / Biosystems
  • Biological applications
Other applications of DFT are also invited.

Amsterdam, the Netherlands
August 24-26, 2007 2nd CMM &qout;Users Meet Developers" Workshop on QM/MM Simulations

The primary goals of this workshop are to encourage communication between different QM/MM approaches and implementations and to discuss ways to make QM/MM calculations more accessible for newcomers to the field. To this effect, a number of QM/MM interface code developers, several experienced QM/MM users and a few motivated newcomers will meet. We hope that this combination of participants will facilitate an open discussion of advantages and problematic areas in QM/MM calculations, and recommendations on how to prepare, execute and interpret them. It should also provide a venue for sharing useful experiences with the current codes and suggestions of future enhancements for more reliability and user-friendliness

Philadelphia, USA
August 3rd, 2007 Methods and Applications of Hybrid QM/MM Simulations to Biomolecular Systems

This workshop will explore computational approaches for the simulation of enzymatic reactions. The course will present the relevant theoretical background including ab initio and semiempirical molecular orbital methods, density functional theory, molecular mechanics force fields, hybrid Quantum Mechanical/Molecular Mechanical potential energy functions, and simulation techniques on high performance computers. Case studies based on determining the free energy profile for a reaction in the gas phase, in water (using both implicit and explicit solvent) and in an enzyme active site will be presented using primarily the DYNAMO library. Experience with DYNAMO is helpful but not a prerequisite for attendance.

Pittsburgh Supercomputing Center, USA
29th July - 5th August 2007 INTERNATIONAL SUMMER SCHOOL - Quantum Monte Carlo and the CASINO program II

The second international summer school in the series "Quantum Monte Carlo and the CASINO program" will take place in July/August 2007 at the Towler Institute monastery in the Tuscan Apuan Alps, organized and hosted by members of Cambridge University physics department's Theory of Condensed Matter (TCM) Group. The aim of the school is to give students a thorough introduction to quantum Monte Carlo as a method for performing highly accurate calculations of the electronic structure of real materials. The course is designed for young scientists who have no previous experience with this technique, though anyone interested is welcome to take part. Instructors will include the main authors of the CASINO program, (Prof. Richard Needs, Dr. Mike Towler, Dr. Neil Drummond, and Dr. Pablo Lopez Rios) and very probably others. Interested students should contact Mike Towler (mdt26 at cam.ac.uk) for registration and further details.

The Towler Institute Vallico Sotto, Tuscany, Italy
21st July - 28th July 2007 INTERNATIONAL WORKSHOP: Quantum Monte Carlo in the Apuan Alps III

Continuing the tradition of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a third International Workshop to discuss the development and application of the continuum quantum Monte Carlo method in condensed matter physics and quantum chemistry. Contact Mike Towler (mdt26 at cam.ac.uk) for registration and further details.

The Towler Institute Vallico Sotto, Tuscany, Italy
July 18-22, 2007 9th International Workshop on Quantum Reactive Scattering The Workshop is an informal occasion to discuss new theory in quantum dynamics in depth. Topics covered will include:-
  • Development of new theory and methods
  • Reactions at low and ultra-low temperatures
  • Non-adiabatic processes
  • Triatomic reactions
  • Polyatomic reactions
  • Reactions in liquids and solids
  • Potential energy surfaces
Cambridge, UK
July 16-20, 2007 Interdisciplinary Workshop - Mathematical Challenges in Quantum Chemistry Problems

The aim of the meeting is to provide an interdisciplinary forum for quantum chemists and mathematicians to discuss topics of current interest. Topics of particular focus will be:

  • quantum dynamics near conical intersections,
  • wave packet propagation methods.
  • Van der Waals interactions,
  • high accuracy computation of electronic wavefunctions.
Mathematics Institute, University of Warwick, U.K.
July 15-20, 2007 Gordon Research Conference on Time-Dependent Density-Functional Theory

The purpose and scope of this Gordon Research Conference is to provide a platform for discussing the current state of the art of the rapidly progressing, highly interdisciplinary field of TDDFT, to identify and debate open questions, and to point out new promising research directions. The conference will bring together experts with a diverse background in chemistry, physics, and materials science.

Waterville, ME,USA
June 22-25, 2007 Computational Molecular Science 2008

A conference to promote and explore the best of UK Computational Molecular Science. Our basic aim is to bring together the best practitioners in the field, with a broad and inclusive interpretation of "computational molecular science". Plenary talks will be given by Jean-Pierre Hansen, Martin Head-Gordon, Martin Karplus, Michael Klein and Mike Robb.

Royal Agricultural College, Cirencester, UK
May 26-30, 2007 The 90th Canadian Chemistry Conference and Exhibition

The conference will include a Symposium on Biocomputational Chemistry. The Symposium will cover topics from method development to computational studies of biochemical and medicinal systems, with an emphasis on the interplay between theory and experiment.

For more details of the symposium, see: http://www.csc2007.ca/symposia_physical.html#PT3_%E2%80%A2_Biocomputational_Chemistry

Winnipeg, Manitoba, Canada
April 11-13, 2007 Computational Chemistry Training Course A three day course in the use and functionality of modern classical and quantum computational chemistry packages, covering:
  • GAMESS-UK
  • ChemShell
  • DL_POLY

Daresbury Laboratory, UK
April 4th, 2007 ScotChem Computational Chemistry Symposium

Celebrating Computational Chemistry in Scotland. An opportunity to bring together theoretically orientated chemists. Come and find out how theory can help your research

St. Andrews, Scotland
March 7th, 2007 Mini-symposium: Modern Molecular Quantum Theory

2.40 pm Welcome
2.45 pm Prof. Trygve Helgaker (Oslo) Royal Society of Chemistry Centenary Lecturer 2007-08 "The right result for the right reason: a tour of high-accuracy quantum-chemical methods"
3.45 pm Tea
4.15 pm Prof. Mark S. Child (Oxford) Royal Society of Chemistry Boys-Rahman Lecture "Coupled coherent state simulation of multidimensional systems"
5.20 pm "Meet the speakers" reception, Musgrave Room (CG141)

room CG60, Chemistry Department, Durham University, U.K.
Jan. 25-26, 2007 NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL

A meeting to develop a long-term strategy for EMSL's NWChem quantum chemistry software suite.

Participants at the meeting will provide input and ideas as to what the future computational chemistry scientific challenges will be, which role petascale computing will play and how it can be achieved, and the most significant needs in terms of capability development in NWChem. In addition, discussions will be held regarding the possibility of NWChem going open-source and the development of a NWChem developers consortium, enabling the development of a broader developer base.

The meeting will include scientific leaders in key programs and science areas along with key computational chemistry methodology developers, computer scientists, and mathematicians and is open to the scientific community.

EMSL, Richland, WA, USA

See also:

RSC conferences and events

Faraday Discussions

CCL Conferences (and links therein)

Conference diary from Chemie.de

CCWP Conferences page

Gordon Research Conferences

WATOC

 
 
   
 
 
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