Computational Chemistry & Simulations Group

Computational Chemistry, Simulations & Modelling in Glasgow
- Dr Anna Stradomska-Szymczak, U. of Glasgow
- Dr Tell Tuttle, U. of Strathclyde
- Dr David Palmer, U. of Strathclyde
- Dr Paul Mulheran, U. of Strathclyde (Chemical Engineering)
- Dr Karen Johnston, U. of Strathclyde (Chemical Engineering)
- Prof Maxim Fedorov, U. of Strathclyde (Physics)
- Dr Ben Hourahine, U. of Strathclyde (Physics)
- Dr Blair Johnston, U. of Strathclyde (SIPBS)
Publications and presentations
Reviewed publications
See up-to-date list in the University's Enlighten repository.
Non-reviewed publications
- H. M. Senn, A. Türler, D. T. Jost, On-Line Gas-Phase Isothermal Chromatography of Po Chlorides using OLGA III in PSI Annual Report, Paul Scherrer Institute, Villigen, Switzerland, 1994, Annex 3A, p. 84.
- H. M. Senn, Transition-Metal-Catalysed Hydroamination of Alkenes: Theoretical Studies Using Ab Initio Molecular Dynamics, Dissertation ETH No. 13972, ETH Zürich, Zürich, 2001.
Invited talks and seminars (academia, conferences)
- C4 (Competence Centre for Computational Chemistry) Workshop, ETH Zürich (Switzerland), 1999.
- Santaclaus Symposium of the Graduate Program “Methods in Asymmetric Synthesis” (Prof. C. Bolm), RWTH Aachen (Germany), 1999.
- Theoretical Chemistry Seminar (Prof. G. Frenking), University of Marburg (Germany), 1999.
- Theoretical Chemistry Seminar (Prof. B. A. Hess), University of Erlangen-Nürnberg (Germany), 2000.
- Theory Seminar (Prof. W. Thiel), Max Planck Institute for Coal Research, Mülheim an der Ruhr (Germany), 2002.
- Inorganic Chemistry Seminar (Prof. H. Berke), University of Zürich (Switzerland), 2003.
- Intergroup Seminar Inorganic/Physical Chemistry (Proff. A. Togni/W. van Gunsteren), ETH Zürich (Switzerland), 2003.
- Theoretical Chemistry Seminar (Dr. B. Kirchner), University of Bonn (Germany), 2005.
- Institute Seminar, Max Planck Institute for Coal Research, Müheim an der Ruhr (Germany), 2005.
- Theory Seminar, Laboratory of Quantum Physics (CNRS UMR 5626), University Paul Sabatier, Toulouse (France), 2006.
- CECAM Workshop “State of the art, developments, and perspectives of electronic-structure calculations in the frame of the Projector-Augmented Wave (PAW) method”, Lyon (France), 2006.
- Gordon Research Conference on Computational Chemistry, Les Diablerets (Switzerland), 2006.
- CMM “Users meet Developers” Workshop on QM/MM Simulations, Center for Molecular Modelling, University of Pennsylvania, Philadelphia, PA (USA), 2007.
- Theory Seminar (Prof. W. Thiel), Max Planck Institute for Coal Research, Mülheim an der Ruhr (Germany), 2007.
- 2nd ScotCHEM Computational Chemistry Symposium, Glasgow (UK), 2008.
- ACS National Meeting, Philadelphia, PA (USA), 2008.
- Theory Seminar (Prof. R. Hoffmann), Cornell University, Ithaca, NY (USA), 2008.
- Theory Seminar (Prof. J. Autschbach), State University of New York, Buffalo, NY (USA), 2008.
- 3rd ScotCHEM Computational Chemistry Symposium, Edinburgh (UK), 2009.
- Demystifying Molecular Modelling, University of Strathclyde, Glasgow (UK), 2010.
- Multiscale Molecular Modelling, Edinburgh (UK), 2010.
- Gordon Research Conference on Computational Chemistry, Les Diablerets (Switzerland), 2010.
- Department of Physics (Dr. N. Doltsinis), King's College, London (UK), 2010.
- School of Chemistry (Prof. M. Bühl), University of St Andrews (UK), 2010.
- Theory Seminar (Prof. J. Kästner), University of Stuttgart (Germany), 2011.
- Competence Centre for Computational Chemistry (Prof. M. Reiher, Dr. H.-P. Lüthi), ETH Zürich (Switzerland), 2012.
- School of Chemistry (Prof. M. Bühl), University of St Andrews (UK), 2012.
- Annual Meeting of the Danish Chemical Society, Odense (Denmark), 2012.
- Department of Chemistry (Prof. S. P. A. Sauer), University of Copenhagen (Denmark), 2012.
Invited talks and seminars (industry)
- Lonza, Visp (Switzerland), 1996.
- Novartis Services, Basel (Switzerland), 1997.
- Dow Corporate Research & Development, Midland, MI (USA), 2001.
- Syngenta, Basel (Switzerland), 2002.
Conference contributions (talks)
- ACS National Meeting, Dallas, TX (USA), 1998.
- Fall meeting of the New Swiss Chemical Society, Zürich (Switzerland), 1998.
- World Congress of Theoretically Oriented Chemists, London (UK), 1999.
- ACS National Meeting, Chicago, IL (USA), 2001.
- Canadian Society of Chemistry Conference, Vancouver, BC (Canada), 2002.
- CCPB Conference “Frontiers of Biomolecular Simulation”, Bristol (UK), 2008.
- Computational Molecular Science 2008, Cirencester (UK), 2008.
Conference contributions (posters)
- IUPAC Congress, Geneva (Switzerland), 1997.
- CECAM Workshop “Reactivity at Surfaces”, Lyon (France), 1997.
- Fall meeting of the New Swiss Chemical Society, Lausanne (Switzerland), 1997.
- International Conference on Organometallic Chemistry (ICOMC), Munich (Germany), 1998.
- Symposium for Theoretical Chemistry, Gwatt (Switzerland), 1998.
- Winter school “Modern Methods and Algorithms of Quantum Chemistry”, Jülich (Germany), 2000.
- ICQC satellite symposium “DFT 2000”, Menton (France), 2000.
- Canadian Society of Chemistry Conference, Vancouver, BC (Canada), 2002.
- World Congress of Theoretically Oriented Chemists, Lugano (Switzerland), 2002.
- ICQC satellite symposium on Computational Modelling of Catalysis, Mülheim an der Ruhr (Germany), 2003.
- International Congress of Quantum Chemistry, Bonn (Germany), 2003.
- Symposium for Theoretical Chemistry, Suhl (Germany), 2004.
- DFT 2005, Geneva (Switzerland), 2005.
- W. E. Heraeus Seminar “Biomolecular Simulation: From Physical Principles to Biological Function”, Bad Honnef (Germany), 2006.
- Symposium for Theoretical Chemistry, Erkner (Germany), 2006.
- 1st SCOTChem Computational Chemistry Symposium, St. Andrews (UK), 2007.
- Biochemical Society/MGMS meeting “Bringing together biomolecular simulation and experimental studies”, Manchester (UK), 2007.
- NSCCS User Meeting, London (UK), 2008.
- 3rd ScotCHEM Computational Chemistry Symposium, Edinburgh (UK), 2009.
- 42nd IUPAC Congress, Glasgow (UK), 2009.
- International Symposium on Computational and Theoretical Chemistry, Mülheim an der Ruhr (Germany), 2010.
- 4th ScotCHEM Computational Chemistry Symposium, Glasgow (UK), 2010.
- Computational Molecular Science 2010, Cirencester (UK), 2010.
- 6th ScotCHEM Computational Chemistry Symposium, Glasgow (UK), 2012.
- 7th ScotCHEM Computational Chemistry Symposium, St. Andrews (UK), 2013.