2022 ANNUAL REPORT

75 Examples of optically resonant nanostructures comprising single nanoparticles, thin film and full metasurface arrays. Publications 2021 and 2022 · Danveer Singh, Michal Poplinger, Avraham Twitto, Rafi Snitkoff, Pilkhaz Nanikashvili, Ori Azolay, Adi Levi, Chen Stern, Gili Cohen Taguri, Asaf Albo, Doron Naveh, Tomer Lewi. “Chemical Vapor Deposition of Spherical Amorphous Selenium Mie Resonators for Infrared Meta-Optics”. ACS Applied Materials & Interfaces, 2022. quantum effects, origin of catalytic power, solution phase reactions, mechanism, electronic effects, membrane proteins, ligand-receptor complexes, material science modeling, surface adsorption, surface and surfactant properties, mesoscale modeling of amorphous systems. Abstract Computational Chemistry • Chemical Biology • Materials Science The Major lab is developing and applying computational methods to problems in chemistry, chemical biology, and materials science. In our group, we dedicate special focus to developing simulation methods, as well as understanding chemical and enzymatic reactions, protein dynamics, and energy related problems, such as Li-ion batteries. The research areas include: 1. Theoretical methods development, such as simulations methods and novel enzyme docking software 2. Understanding and designing enzymes using multiscale simulations (Natural product synthesis, hydride/proton transfers) 3. First principles studies of energy materials (Li-ion batteries, fuel cells) 4. EPR molecular dynamics simulations of metal ion transport proteins 5. Ligand-protein docking See www.themajorgroup.org CsCl adddition plays a double role in stabilization: chloride anions interact with free water; cesium cations adsorb at electrified interface. (Cell Rep. Phys. Sci. 2022, 3, 100688). Publications 2021 and 2022 · Ashim Nandi, Germán Molpeceres, Prashant K Gupta, Dan T Major, Johannes Kästner, Jan ML Martin, Sebastian Kozuch. “Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?”. Elsevier, 2022. Prof. Major Dan T. Department of Chemistry Member of BINA Nano & Advanced Materials Center Research Areas • Simulation tools for modeling of nuclear quantum mechanical effects in condensed phase reactions, improved quantum mechanics/molecular mechanics Hamiltonians, moleculardocking. • Computational study of enzymatic reactions, mechanism, electronic effects, conformational flexibility, nuclear · Shani Zev, Marion Ringel, Ronja Driller, Bernhard Loll, Thomas Brück, Dan T Major. “Understanding the Competing Pathways Leading to Hydropyrene and Isoelisabethatriene”. Beilstein Archives, 2022. · Yehonatan Levartovsky, Arup Chakraborty, Sooraj Kunnikuruvan, Sandipan Maiti, Judith Grinblat, Michael Talianker, Doron Aurbach, Dan Thomas Major. “High-Energy Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Material for Li-Ion Batteries Enhanced by Nd- and Y-Doping. A Structural, Electrochemical, and Thermal Investigation”. ACS Applied Energy Materials, 2022. · Yehonatan Levartovsky, Arup Chakraborty, Sooraj Kunnikuruvan, Sandipan Maiti, Judith Grinblat, Michael Talianker, Dan Thomas Major, Doron Aurbach. “Enhancement of Structural, Electrochemical, and Thermal Properties of High-Energy Density Ni-Rich LiNi0.85Co0.1Mn0.05O2 Cathode Materials for Li-Ion Batteries by Niobium Doping”. ACS Applied Materials & Interfaces, 2021. · Shani Zev, Prashant Kumar Gupta, Efrat Pahima, Dan Thomas Major. “A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry”. Journal of Chemical Theory and Computation, 2021. · Susai Francis Amalraj, Ravikumar Raman, Arup Chakraborty, N icole Leifer, R aju Nanda, Sooraj Kunnikuruvan, Tatyana Kravchuk, Judith Grinblat, Vladimir Ezersky, Rong Sun, Francis Leonard Deepak, Christoph Erk, Xiaohan Wu, Sandipan Maiti, Hadar Sclar, Gil Goobes, Dan Thomas Major, Michael Talianker, Boris Markovsky, Doron Aurbach. “Boron doped Ni-rich LiNi0. 85Co0.10Mn0.05O2 cathode materials studied by structural analysis, solid state NMR, computational modeling, and electrochemical performance”. Energy Storage Materials, 2021. · Netanel Shpigel, Arup Chakraborty, Fyodor Malchik, Gil Bergman, Amey Nimkar, Bar Gavriel, Meital Turgeman, Chulgi Nathan Hong, Maria R Lukatskaya, Mikhael D Levi, Yury Gogotsi, Dan T Major, Doron Aurbach. “Can Anions Be Inserted into MXene?”. Journal of the American Chemical Society, 2021. · Renana Schwartz, Sharon Ruthstein, Dan Thomas Major. “Molecular Dynamics Simulations of the Apo and Holo States of the Copper Binding Protein CueR Reveal Principal Bending and Twisting Motions”. The Journal of Physical Chemistry B, 2021. · Yehonatan Levartovsky, Arup Chakraborty, Sooraj Kunnikuruvan, Sandipan Maiti, Judith Grinblat, Michael

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