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Sponsored By Sponsored by: PRESENTATION We welcome all participants to the “Computational Catalysis for Sustainable Chemistry” conference held at the Institute of Chemical Research of Catalonia (ICIQ) in Tarragona. The city was designated by UNESCO as a Humankind Heritage Site, which enjoys some of the best preserved Roman ruins in the Iberian Peninsula. This event is a satellite of the “16th International Congress of Quantum Chemistry” (Menton, France) and takes place in the week preceding it. The “Computational Catalysis for Sustainable Chemistry” symposium aims to bring chemists from around the world and is centered in the application of the most recent advances in computational chemistry to the field of catalysis. We strongly believe this meeting offers an excellent opportunity to meet prestigious speakers and exchange knowledge between the participating groups and strengthen the ties that may lead to future collaborations. This will be also an occasion to remember Prof. Keiji Morokuma and celebrate his legacy. Prof. Morokuma was involved in the initial design of the conference and was scheduled to be its co-chairman. Unfortunately, he had health problems over the last year and passed away on November 27th, 2017 from heart failure. We strongly encourage young scientists, particularly graduate students and postdoctoral fellows, to actively participate in the plenary lectures and a poster session. We wish you all a wonderful time in Tarragona! Feliu Maseras ICIQ Group Leader Chairperson – Computational Catalysis for Sustainable Chemistry 2 SPEAKERS Ainara Nova – University of Oslo (Norway) Ataualpa A. C. Braga – Universidade de São Paulo (Brazil) Fahmi Himo – Stockholm University (Sweden) Franziska Schoenebeck – RWTH Aachen University (Germany) Jeremy Harvey – KU Leuven (Belgium) Joachim Sauer – Humboldt Universität zu Berlin (Germany) Kathrin Helen Hopmann – UiT The Arctic University of Norway (Norway) Lionel Perrin – Université de Lyon (France) Luigi Cavallo – King Abdullah University of Science and Technology (S. Arabia) Maria Besora – Institut Català d’Investigació Química (Spain) Maria Joao Ramos – Universidade do Porto (Portugal) Maytal Caspary Toroker – Technion, Israel Institute of Technology (Israel) Miho Hatanaka – Nara Institute of Science and Technology (Japan) Natalie Fey – University of Bristol (United Kingdom) Per-Ola Norrby – AstraZeneca Gothenburg (Sweden) Rob Paton – University of Oxford (United Kingdom) Rong-Zhen Liao – Huazhong University of Science and Technology (China) Satoshi Maeda – Hokkaido University (Japan) Steven E. Wheeler – University of Georgia (USA) Walter Thiel – Max-Planck-Institut für Kohlenforschung (Germany) 3 PROGRAMME Wednesday, 13th June 11:50 – 14:15 Registration 14:15 – 14:30 Opening Ceremony Wednesday afternoon session. Chairperson: Feliu Maseras 14:30 – 15:05 Walter Thiel Computational Studies of Transition Metal Catalysis and Biocatalysis 15:05 – 15:40 Satoshi Maeda Artificial Force Induced Reaction Method: Its Implementation and Development 15:40 – 16:15 Kathrin Hopmann Selectivity! 16:15 – 16:50 Luigi Cavallo Tuning Proximal and Remote Steric Effects in the Rationalization of Catalytic Behavior 16:50 – 17:15 Coffee Break 17:15 – 17:50 Philippe Sautet Crucial role of metastable structures of Pt clusters for light alkane activation 17:50 – 18:25 Maria Besora What are Bond Dissociation Energies made out of? 4 Thursday, 14th June Thursday morning session. Chairperson: Karinne Miqueu 9:00 – 9:35 Joachim Sauer Computational Catalysis – Rigor and Relevance 9:35 – 10:10 Miho Hatanaka Application of Automated Reaction Path Search Method to a Systematic Search of Transition States: A Case Study on Asymmetric Catalytic Reaction 10:10 – 10:45 Lionel Perrin When Computational Chemistry Meets Experiments in Polymerization Catalysis 10:45 – 11:15 Coffee Break 11:15 – 11:50 Maria Joao Ramos Understanding enzymes. Can we accurately predict mechanisms of enzymatic reactions? 11:50 – 12:25 Rob Paton Theory-Led Design of Chiral Catalysts 12:25 – 13:00 Rong-Zhen Liao Challenges in Modeling Water Oxidation Reactions 13:00 – 14:30 Lunch Thursday afternoon session. Chairperson: Antoni Frontera 14:30 – 15:05 Fahmi Himo Quantum Chemical Modeling of Reactions in Confined Spaces 15:05 – 15:40 Maytal Toroker Proton transfer through the bulk and near surface catalysis in nickel oxides 15:40 – 16:15 Ataualpa Braga Computational studies on ligand-free Heck reactions 16:15 – 16:50 ioChem-BD team The ioChem-BD platform: a Big Data solution for computational chemistry 16:50 – 19:00 Poster Session 21:00 Symposium Dinner 5 Friday, 5th June Friday morning session. Chairperson: Agustí Lledós 9:00 – 9:35 Franziska Schoenebeck Selective Catalysis – Insight and Application 9:35 – 10:10 Steven Wheeler Automated Computational Workflows for Asymmetric Catalyst Design 10:10 – 10:45 Natalie Fey Data-Driven Catalyst Discovery and Optimisation 10:45 – 11:15 Coffee Break 11:15 – 11:50 Per-Ola Norrby Virtual Screening in Asymmetric Catalysis 11:50 – 12:25 Ainara Nova New Approaches to the Conversion of CO2 to Methanol and Polycarbamates 12:25 – 13:00 Jeremy Harvey Mechanism and Kinetics in Homogeneous Catalysis: A Computational Viewpoint 13:15 – 13:30 Closing Ceremony 6 CONFERENCE ABSTRACTS (CA) 7 Conference Abstract 1 Walter Thiel Computational Studies of Transition Metal Catalysis and Biocatalysis Walter Thiel Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, Mülheim, Germany In catalysis research, theoretical calculations have become a companion to experimental work, since they can provide valuable and complementary mechanistic insight [1]. Transition metal catalysis and organocatalysis can be investigated by density functional theory (DFT), possibly followed by ab initio single-point calculations at the coupled cluster level, while combined quantum mechanical/molecular mechanical (QM/MM) approaches have emerged as the method of choice for treating biocatalysis by enzymes. The lecture will outline the theoretical background and the strategies of computational work on catalysis and will then describe selected applications from our own research. Possible topics include enantioinversion in gold catalysis [2], Rh-catalyzed trans-hydrogenation of alkynes [3,4], and enzymatic reactions catalyzed by cytochrome P450cam [5], cyclohexanone monooxygenase [6,7], and the putative Diels-Alderase SpnF [8]. The examples presented will illustrate the chemical insights and the improved mechanistic understanding of catalytic reactions that can be provided by QM and QM/MM calculations. References [1] W. Thiel, Angew. Chem. Int. Ed. 2014, 53, 8605-8613. [2] M. K. Ilg, L. M. Wolf, L. Mantilli, C. Farès, W. Thiel, A. Fürstner, Chem. Eur. J. 2015, 21, 12279-12284. [3] M. Leutzsch, L. M. Wolf, P. Gupta, S. M. Rummelt, R. Goddard, C. Farès, W. Thiel, A. Fürstner, Angew. Chem. Int. Ed. 2015, 54, 12431-12436. [4] A. Guthertz, M. Leutzsch, L. M. Wolf, P. Gupta, M. Fuchs, W. Thiel, C. Farès, A. Fürstner, J. Am. Chem. Soc. 2018, 140, 3156-3169. [5] S. Shaik, S. Cohen, Y. Wang, H. Chen, D. Kumar, W. Thiel, Chem. Rev. 2010, 110, 949- 1017. [6] I. Polyak, M. T. Reetz, W. Thiel, J. Am. Chem. Soc. 2012, 134, 2732-2741. [7] G. Bistoni, I. Polyak, M. Sparta, W. Thiel, F. Neese, submitted. [8] Y. Zheng, W. Thiel, J. Org. Chem. 2017, 82, 13563-13571. 8 Conference Abstract 2 Satoshi Maeda Artificial Force Induced Reaction Method: Its Implementation and Development Satoshi Meadaa,b* a, Hokkaido University, Sapporo, 060-0810, Japan, b, National Institute for Materials Science (NIMS), Tsukuba, 305-0044, Japan. * Presenting or corresponding author: [email protected] Finding reaction pathways and their networks is a significant task in theoretical studies on reaction kinetics and mechanisms. We have developed an automated reaction path search method termed "artificial force induced reaction (AFIR)" [1]. It has been applied for elucidation of mechanisms of various organic reactions [2]. The AFIR methed has been implemented in the global reaction route mapping (GRRM) program, where the AFIR method implementated for molecular systems is available in GRRM17 [3]. Another topic is its further development for its application to various reaction emvironments, such as photoreaction [4], solid state phase transition [5], reactions in solution or enzyme [6], and surface reaction [7]. An approach to estimate a lifetime (durability) of given molecule by the AFIR method combined with a new kinetic approach [8] will also be discussed [9]. References 1. S. Maeda, K. Morokuma, J. Chem. Phys. 2010, 132, 241102 (4 pages); S. Maeda, K. Ohno, K. Morokuma, Phys. Chem. Chem. Phys. 2013, 15, 3683-3701; S. Maeda, Y. Harabuchi, M. Takagi, T. Taketsugu, K. Morokuma, Chem. Rec. 2016, 16, 2232-2248. 2. For example, see: W. M. Sameera, S. Maeda, K. Morokuma, Acc. Chem. Res. 2016, 49, 763- 773; T. Yoshimura, S. Maeda, T. Taketsugu, M. Sawamura, K. Morokuma, S. Mori, Chem. Sci. 2017, 8, 4475-4488. 3. S. Maeda, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, K. Sugiyama, Y. Ono, J. Comput. Chem. 2018, 39, 233-251. 4. Y. Harabuchi, T. Taketsugu, S. Maeda, Phys. Chem. Chem. Phys. 2015, 17, 22561-22565. 5. M. Takagi, T. Taketsugu, H. Kino, Y. Tateyama, K. Terakura, S. Maeda, Phys. Rev. B 2017, 95, 184110 (11 pages). 6. K. Suzuki, K. Morokuma, S. Maeda, J. Comput. Chem. 2017, 38, 2213-2221. 7. S. Maeda, K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, Chem. Lett. 2018, 47, 396-399. 8. Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, S. Maeda, J. Phys. Chem. A 2015, 119,
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