88 Examples of optically resonant nanostructures comprising single nanoparticles, thin film and full metasurface arrays. Publications 2020 and 2021 • Tomer Lewi. “Static and active chalcogenide based meta-optics”. Metamaterials, Metadevices, and Metasystems, 2021 11795, 1179511. • Danveer Singh, Tomer Lewi. “Subwavelength Mie-resonant selenium resonators for mid-infrared metaoptics”. Metamaterials, Metadevices, and Metasystems, 2021. • Tomer Lewi. “Active and dynamically tunable semiconductor resonators and metasurfaces”. Metamaterials, Metadevices, and Metasystems, 2020 11460, 114600L. • Tomer Lewi, Nikita A Butakov, Prasad P Iyer, Hayden A Evans, Hamid Chorsi, Juan Trastoy, Javier Del Valle Granda, Ilya Valmianski, Christian Urban, Yoav Kalcheim, Ivan K Schuller, Jon A Schuller. “Tunable and reconfigurable high-index semiconductor meta-optics”. High Contrast Metastructures IX 11290, 112901B, 2020. Prof. Major Dan T. Department of Chemistry Member of BINA Nano-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 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 Computational docking study of the Mpro enzyme in SARS-CoV-2 (J. Chem. Inf. Model. 2021, 61, 2957) Publications 2020 and 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 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”. ACS Applied Materials & Interfaces, 2021. • Yehonatan Levartovsky, Sooraj Kunnikuruvan, Arup Chakraborty, SANDIPAN MAITI, Judith Grinblat, Michael Talianker, Dam Thomas Major, Doron Aurbach. “Electrochemical and Structural Studies of LiNi0.85Co0.1Mn0.05O2, a Cathode Material for High Energy Density Li-Ion Batteries, Stabilized by Doping with Small Amounts of Tungsten”. Journal of The Electrochemical Society, 2021.
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