KIT - RTG 2450 / GRK 2450 - Events - 2021 - Virtual Winter Workshop

Posters
Number	Title	Authors	Affiliation
17	Combined first principles-statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based Lithium-Sulfur (Li-S) batteries	Yannik Schütze (1), Victor G. Ruiz (1), Annika Bande (1), Joachim Dzubiella (2)	1: Helmholtz-Zentrum Berlin, Germany 2: Albert-Ludwigs-Universität Freiburg, Germany
12	Prediction of lubricants properties under high pressures using molecular dynamics methods	Nikolay Kondratyuk (1), Vasily Pisarev (2), James Ewen (3)	1: Joint Institute for High Temperatures of the Russian Academy of Sciences, Russia 2: National Research University Higher School of Economics, Russia 3: Imperial College London, UK
27	Exploring the Conformational Transitions of Histidine Kinase Using a Dual-basin Structure-based Model	Fathia Idiris (1), Alexander Schug (2)	1: Karlsruhe Institute of Technology, Germany 2: Forschungszentrum Jülich, Germany
14	Pressure-driven flow in Molecular Dynamics Simulations	Mohamed Tarek Elewa (1), Lars Pastewka (2), Peter Gumbsch (1)	1: Karlsruhe Institute of Technology, Germany 2: University of Freiburg, Germany
13	Lubricated Friction at Multiple Scales	Mohamed Tarek Elewa (1), Hannes Holey (1), Saber Boushehri (2), Frauke Gräter (2), Lars Pastewka (3), Peter Gumbsch (1)	1: Karlsruhe Institute of Technology, Germany 2: University of Heidelberg, Germany 3: University of Freiburg, Germany
10	Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description	Paulo Siani (1), Stefano Motta (1), Lorenzo Ferraro (1), Asmus O. Dohn (2), Cristiana Di Valentin (1)	1: University of Milano Bicocca, Italy 2: Technical University of Denmark, Denmark
28	Homology modelling and identification of novel leads against the KSK1 protein: A strategy to explore new Tuberculosis therapeutics	Mounika B (1), Lavanya R (1), Ramesh M (1), Rajender V (1), Kiran Kumar M (1), Vasavi M (1,2)	1: Department of Chemistry, O.U., Hyderabad, Telangana, INDIA – 500007 2: Department of Chemistry, UCSS, O.U., Hyderabad, Telangana, INDIA-500 004
22	Rational design of novel biohybrid interfaces through multiscale simulation approach	Magdalena M. Kaźmierczak, Silvio Osella, Bartosz Trzaskowski	Centre of New Technologies, University of Warsaw, Poland
18	Structural Determination of Disordered Proteins by Combined Machine Learning Approach	Michael Bakker, Jana Pavlikova, Amina Gaffour	Charles University, Czech Republic
7	Phosphorylation induced chemical shift changes in disordered protein	Amina Gaffour, Dr. Jana Pavlikova, Vojtěch Zapletal, Michael Bakker	Faculty of Pharmacy, Charles University, Czech Republic
6	An assessment of quantum chemical tools for the analysis of host-guest interactions in MOFs	Michelle Ernst, Ganna Gryn'ova	Heidelberg Institute for Theoretical Studies and Heidelberg University, Germany
20	Interaction between TiO2 surface and Organophosphonic acids: the role of pH	Daniele Veclani, Alessandro Venturini	ISOF, CNR, Area della Ricerca di Bologna - Via P. Gobetti 101 - 40129 Bologna, Italy
35	Tesliper: Spectral Simulations Simplified	Michał Więcław	Institute of Organic Chemistry, Polish Academy of Sciences, Poland
26	Kinetic Monte-Carlo modelling of degradation mechanism in organic light-emitting diodes	Ali Deniz Özdemir, Samaneh Inanlou, Rodrigo Cortés Mejia, Sebastian Höfener, Wim Klopper, Marcus Elstner, Wolfgang Wenzel	Karlsruhe Institute of Technology, Germany
19	Studying disulfide shuffling with the aid of Machine Learning	Claudia L. Gomez Flores, Denis Maag, Tomáš Kubař, Marcus Elstner	Karlsruhe Institute of Technology, Germany
33	Prediction of Residual Dipolar Couplings for Enantiomer Assignment in NMR	David Elsing, Mariana Kozlowska, Burkhard Luy	Karlsruhe Institute of Technology, Germany
31	Transmembrane Peptides: Orientation, Interactions and Permeability	Deepak Kumar, Tomas Kubar	Karlsruhe Institute of Technology, Germany
29	QM/MM metadynamics of thiol-disulfide exchange using a neural network correction	Denis Maag, Claudia L. Gomez Flores, Mayukh Kansari, Tomáš Kubař, Marcus Elstner	Karlsruhe Institute of Technology, Germany
25	Non-adiabatic exciton transfer simulation in organic semi-conductors using machine learning techniques	Farhad Ghalami, Philipp M. Dohmen, Mila Krämer, Weiwei Xie, Marcus Elstner	Karlsruhe Institute of Technology, Germany
38	Philosophical Aspects of Multiscale Models	Julie Schweer, Rafaela Hillerbrand	Karlsruhe Institute of Technology, Germany
30	Correlated Quantum MD for the price of Semiempirical: Parameterisation of DFTB3 and Application	Mayukh Kansari, Denis Maag, Fathia Idiris, Marcus Elstner, Tomas Kubar	Karlsruhe Institute of Technology, Germany
36	Scalable Computing techniques with wfGenes	Mehdi Roozmeh, Ivan Kondov	Karlsruhe Institute of Technology, Germany
2	Kinetic Monte Carlo modeling of graphene growth on Cu(111) surface via chemical vapor deposition (CVD)	Meysam Esmaeilpour, Patrick Bügel, Ilya Popov, Dmitry Sharapa, Mariana Kozlowska, Felix Studt, Karin Fink, Wolfgang Wenzel	Karlsruhe Institute of Technology, Germany
21	Understanding the helical induction of cis-transoid poly (4-carboxyphenyl)acetylene by chiral amines using Density Functional Theory	Montserrat Penaloza-Amion, Celso Rego, Wolfgang Wenzel	Karlsruhe Institute of Technology, Germany
1	Multiscale modelling of the graphene growth mechanism via chemical vapour deposition	Patrick Bügel, Ilya Popov, Meysam Esmaeilpour, Dmitry Sharapa, Mariana Kozlowska, Wolfgang Wenzel, Felix Studt, Karin Fink	Karlsruhe Institute of Technology, Germany
4	Charge Transfer Simulations driven by Machine Learned Models	Philipp M. Dohmen, Mila Krämer, Weiwei Xie, Marcus Elstner	Karlsruhe Institute of Technology, Germany
16	Finding the role of 4,4’-bis(carbazol-9-yl) biphenyl (CBP) conversion reaction in OLED degradation	Rodrigo Cortés Mejía, Sebastian Höfener, Wim Klopper	Karlsruhe Institute of Technology, Germany
5	Understanding excited state properties of host materials in OLEDs	Samaneh Inanlou, Weiwei Xie, Marcus Elstner	Karlsruhe Institute of Technology, Germany
32	Solubility of proteins from extended molecular DLVO theory	Srdjan Pusara, Mariana Kozlowska, Wolfgang Wenzel	Karlsruhe Institute of Technology, Germany
37	Multirate Approach to Molecular Dynamics Simulation	Tobias Kliesch, Volker Grimm, Marlis Hochbruck	Karlsruhe Institute of Technology, Germany
3	Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems	Lennard Boeselt, Moritz Thuerlemann, Sereina Riniker	Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog Weg 2, 8093 Zurich, Switzerland
15	Temporal heterogeneities of water dynamics in the physiological temperature range	N. Atamas	National Taras Shevchenko University of Kyiv, Ukraine
8	A molecular quantum ring formed from a π-conjugated macrocycle	Anton Nizovtsev	Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation
23	Crystalline to vitreous phase transformation mechanism in silica bilayer grown on Ru(0001)	Ghada Belhadj Hassine, Marek Sierka	Otto Schott Institute for Materials Research, Friedrich Schiller University of Jena, Germany
34	Cremer-Pople coordinate sampling and force field representation of the potential energy surfaces of small cyclic compounds	Evangelia Charvati, Huai Sun	School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, China
24	Tailoring the singlet fission propensity of organic materials for the photovoltaic market	Joanna Stoycheva, Alia Tadjer, Julia Romanova	Sofia University, Bulgaria
9	Non-covalent Interaction Study between SI-PPCS and Biomolecules through a theoretical Molecular Dynamics Approach	Frederico Henrique do C. Ferreira (IC), Nathália M. P. Rosa (PG), Luiz Antônio S. Costa (PQ)	UFJF, Departamento de Química, Juiz de Fora-MG, Brazil
11	Effect of graphene oxide inclusion on the mechanical properties and porosity of CSH gel	Andrés López-Meza, Jose Beltran, Leonardo Muñoz, Enrique Mejia	Universidad Industrial de Santander, Colombia