13112021 Johannes (Hans) G.EM. Fraalje- Leiden Unversity Universiteit Leiden “ Johannes (Hans) G.E.M. Fraaije Professor of Physical chemistry Name Prof.drir. |.G.E.M. Fraaije Telephone #3171 527 4243 (tel:+31715274243 E-mail .fraaije@chem.leidenuniv.n| Overview Profile Contact Publications Ancillary activities Virtual screening of novel materials by data-driven or physics-based modeling is a crucial enabler of digitalization in the chemical industries. In close cooperation with the industry, I study the fundamentals of integrating all components of the modeling toolbox: Artificial Intelligence, chemical informatics, thermodynamics, quantum chemistry, and mechanics. Curriculum Vitae Johannes (Hans) G.E.M. Fraaije (Ph.D., Wageningen University, 1987) started his career as a postdoc in the laboratory of Nobel Laureate P.G. de Gennes at the Collége de France (Paris), then took a research position in the department of Applied Mathematics (Akzo Corporate Research). After a commercial role within Akzo, he moved back to the academic world. In 1999 he became a full professor at Leiden University. What | do L enjoy working with the industry. tps: universitsteden nVenistatfmembersohannes-hans-g.<.m.-fraalje/publcationstab-2 wesion001 Johannes (Hans) GEM. rane Leiden Unversty In 1990 I invented the ‘Mesodyn’ algorithm to describe the morphology of polymer mixtures. Mesodyn is distributed commercially by Biovia (Dassault Syst¢mes) and its predecessors since 1997. In 1999 I founded my own modeling company, now known as Culgi B.V. The idea is this: to integrate all modeling algorithms in one unifying language. When working in the industry, one may encounter a wide variety of materials. Challenges could be: finding a better mesoscopic structure for a battery, a more effective chemical mixture for oil recovery, a more sustainable polymer material, a controlled release agent for anti-cancer medicine, a more effective robot-assisted chemical synthesis route, etcetera, There are thousands of such problems. To make the modeling of all those systems possible, I realized that we need a new type of language that is easy to learn, controlled, and bullet-proof. My ambition is to make modeling as easy as speaking your mother tongue by a scripting language embedded in a graphical environment. To achieve this, we need to integrate everything we can think of: Artificial Intelligence (or general statistical correlation methods), chemical informatics, quantum chemistry, molecular dynamics, coat s, and on top of all that: a vision how people can be happier by making and using models. .e-grained modeling, chemical thermodynamics, and mechani A particular topic that interests me most is a hybrid artificial intelligence — physics-based modeling system with applications in the automatic de- and re-composition of chemicals. It is great fun to work on everything together at the same time: language, fundamental science, business. What more could one want? Culgi B.V. is sponsored by the industry and European Union grants (see the Culgi website for more information). Since October 30, 2020, Culgi B.V. is part of Siemens Digital Industries Software. I am on leave from Leiden University to advise Siemens while maintaining my position as Professor of Physical Chemistry at the Leiden Institute of Chemistry. I strive to connect public and private activities in Artificial Intelligence and physics-based modeling, especially concerning the societal relevance and acceptance of modeling. Artificial Intelligence is an emerging focal point at Leiden University crossing the borders of the disciplinary institutes and faculties, connecting the life sciences, law, and language. tps: universitsteden nVenistatfmembersohannes-hans-g.<.m.-fraalje/publcationstab-2 2213112021 Johannes (Hans) G.EM. Fraalje- Leiden Unversity hiss Johannes (Hans) G.E.M. Fraaije Professor of Physical chemistry Name Prof.drir. |.G.E.M. Fraaije Telephone #3171 527 4243 (tel:+31715274243 E-mail j.fraaije@chem.leidenuniv.ni Overview Profile Contact Publications Ancillary activities Prof. Dr. Ir. Johannes G.E.M. (Hans) Fraaije is Professor of Physical Chemistry at the Leiden Institute of Chemistry. More information about johannes (Hans) G.E.M, Fraaije (#tab-2) PhD Candidates Former PhD News v candidates Vv cans nis . Yate 202 Poco ine ionsatex (9) Satins mange (len/statimemberspanos-petis) pecan ens (https://openaccess.leidenuniv.nl (/en/news/2021/01/the- Tingting Zheng (https://openaccess.leidenuniv.nl hips: ww universisiteiden nVeristatimembersiohannes-hans-9.<.m.-fraljfpublicationsiiab-1 wesis Bho mit - ‘Champion in headwind = and predictions Martin Rabe (eninews/2017106/champion: OE in-headwind-and-predictions) (https://openaccess.leidenuni Harshal Zope Chttps://openaccess.leidenuniv.nl Frank Versluis ((https://openaccess.leidenuni 1-5/2, hips: ww universisiteiden nVeristatimembersiohannes-hans-9.<.m.-fraljfpublicationsiiab-1 2213112021 Johannes (Hans) G.EM. Fraalje- Leiden Unversity ey Universiteit } Leiden Johannes (Hans) G.E.M. Fraaije Professor of Physical chemistry Name Prof.drir. |.G.E.M. Fraaije Telephone #3171 527 4243 (tel:+31715274243 E-mail j.fraaije@chem.leidenuniv.nl Overview Profile Contact Publication: Ancillary activities Sort to Scholarly (##pub-scholarly), Category Year Scholarly Fraaiie GEM, Male |, van, Becherer P. & Serral Garcia R. (2016), Coarse-Grained Models for Automated Fragmentation and Parameterization of Molecular Databases, Journal of Chemical Information and Modeling 56(12): 2361-2377. (hetp:lidoi.org/10.1021/acs.icim,6b00003) article in journal refereed Sweere A.).M. & Fraaiie |,G.E.M, (2015), Force Field Based Quasi Chemical Method for Rapid Evaluation of Binary Phase Diagrams, Journal of Physical Chemistry B 119(44): 14200-14209. (http:l/doi.org/10.102 1/acs,jpcb.5b06100) article in journal: refereed hitpsswwcuniversitsteden nVenistatfmembersichannes-hans-g.<.m-fraalje/publcationstab-4 wa13112021 Johannes (Hans) G.EM. Fraalje- Leiden Unversity Sevink G.|,A. & Fraaije |.G.E.M. (2014), Efficient solven Soft Matter 10: 5129-5146. (http://doi.org/10.1039/c4sm00297k), article in journal: refereed study of placement errors in directed self-assembly, . of Micro-Nanolithography MEMS and MOEMS 13(3): 033005. (http://doi.org/10.1117/1.|MM.13.3.033005) article in journal: refereed Boots H, de Ruiter |M, Thanh Tung N, Brizard A, Peeters E, Wuister SE, Druzhinina TS, Wolterink [K & Fraaiie IGEM (2014), trenches, J. of Micro-Nanolithography MEMS and MOEMS 13(3): 033015. (httpiidoiorg/10.1117/1,|MM.13.3.033015) article in journal: refereed Ploshnik Elina, Langner Karol M., Halevi Amit, Ben-Lulu Meiray, Mueller AxelH. €., Fraaije Johannes G. E. M. through Two Phase-Separation Processes Operating on Different Time Scales, Advanced Functional Materials 23(34); 4215-4226. (http://doi,org/10.1007/adfm,201300091) article in journal: refereed Fraaije Johannes G, E. M., Tandon Kuni, jain Shekhar, Handgraaf |an-Willem & Buiise Marten (2013), ‘Method of Moments for Computational Microemulsion Analysis and Prediction in Tertiary Oil Recovery, JANGMUIR 29(7): 2136-7151. (http:idoi org/10.1071/1a304505u) article in journal: refereed Sevink G.|,A., Charlaganov M, & Fraaiie |,G.E.M. (2013), Coarse-grained hybrid simulation of liposomes, Soft Matter 9: 2816-2831. (http://doi.org/10.1039/c2sm27492b) article in journal: refereed Fraai G.E.M., Nath S. & Handgraaf |W. (2013), Fundamentals of the thermodynamics of extremely heterodisperse aggregates with application in biomaterials (ignine), crude oil, and biosphere. In: Castaner R,, Navarro E. (Eds.) Drugs of the Future. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY no, 38: ACS. 711, (http://doi.org/10.1358/dof.2013.038.10,2062856) conference paper: refereed Fraaije & |.(2011), MACROMOLECULES 44(4): 1053- A ‘Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces, 11061. (http://doi.org/10,1021/ma1022567) article in journal: refereed Fraaije |,G.E.M., Nath S.K., Remerie K. & Groenewold |, (2011), Phase Evolution Theory for Polymer Blends with Extreme Chemical Dispersity: Parameterization of DDFT Simulations and Ay hitpsswwcuniversitsteden nVenistatfmembersichannes-hans-g.<.m-fraalje/publcationstab-4 21413112021 Johannes (Hans) G.EM. Fraalje- Leiden Unversity Poly(propylene) Impact Copolymers, Macromolecular Theory and Simulations 20: 133-145 (httpy/doiorg/L0.1002/mats.201000056) article in journal: refereed Chau C.0., Sevink G.|,A. & Fraaije |.G.£.M. (2011), Stochastic quasi-Newton method: ation to minimal model for proteins, Physical Review £ 83(1): 016701, (httpi/hdL handle, net/1887/61364) article in journal: refereed Marsden H.R,, Fraaife |.G.E.M. & Kros A. (2010), Introducing Quadrupole Interactions into the Peptide Design Toolkit, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 49(46): 8570-8572 article in journal: refereed Review E 82(2): 026705. (http://hd|.handle.net/1887/60039) article in journal: refereed ‘dynamics with alternative mobility, Journal of Chemical Physics 128(24): 244110. (httpyihdl handle, net/1887/62390) article in journal refereed Kyrylyuk A. & Fraaije |.G.£.M. (2006), Electric field versus surface alignment in confined films of a diblock copolymer melt, Journal of Chemical Physics 125(16) article in journal: refereed Fraaiie |.G.E.M., Sluis CA, van, Kros A, Zvelindovsky AV. & Sevink G.|,A. (2005), Design of chimaeric polymersomes, Faraday Discussions 12 (ttp:{/doi.org/L0.1039/b403187c) article in journal: refereed Kyrylyuk A,, Case FH. & Fraaije |.G.E.M. (2005), Property prediction and hybrid modeling for combinatorial materials, QSAR & Combinatorial Science 24(1): 131-137. article in journal Lyakhova K,, Zvelindovsky AV,, Sevink GA, & Fraaije |,G.E,M, (2003), Inverse mapping of black copalymer ‘morphologies, Journal of Chemical Physics 118(18): 8456-8459, (http://hdLhandle,net/1887/66533) article in journal: refereed Hamm M., Goldbeck-Wood 6., Zvelindovsky AV. & Fraaije |.G.£.M. (2003), Microstructure of nematic amorphous block copolymers: dependence on the nematic volume fraction, Journal of Chemical Physics 118: 9401-9419. article in journal: refereed Era Macromolecules 36(21): 7891-1793. (http://doi.org/10.1021/ma025559t) htpsswwuniversisteden nVenistatfmemberschannes-hans-g.<.m.-fralje/publcationstab-4 aia13112021 Johannes (Hans) G.EM. Fraalje- Leiden Unversity article in journal: refereed ‘Simulations 12(7): 508-511. (http://doi.org/10.1002/mats.200350013) article in journal: refereed Morozov A. & Fraaije |.G.£.M. (2002), Orientations of the lamellar phase of block copolymer melts under oscillatory shear flow, Physical Review E 65(31803) article in journal: refereed Michielsen K.F.L., DeRaedt H. & Fraaije |.G.£.M. (2000), General morphology descriptions for structural complex systems, Progressive Theoretical Physics 138: 543-548. article in journal: refereed Fraai ‘complex amphiphilic systems, Molecular Simulation 25: 131-144, (http:fidoi,org/10.1080/08927020008044119 article in journal: refereed amphiphilic systems, Progress of Theoretical Physics 138: 320-329. (http://doi.org/10.1143/PTPS.138.320) article in journal: refereed Mozorov A., Zvelindovsky AV. & Fraaije |.G.£.M. (2000), Shear induced phase transformations in copolymer melts, Physical Review A 61: 4125-4132. article in journal: refereed AY, Sevink G.|A. & Eraaiie | \duced transitions in a tenary polymeric system, Physical Review E 62: R3063-R3066, (http://hdl.handle,net/1887/61901) article in journal refereed ack Heonten htpsswwuniversisteden nVenistatfmemberschannes-hans-g.<.m.-fralje/publcationstab-4 44