74 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 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 Theoretical studies unravel the source of the superior capacity retention in high entropy cathode materials in lithium ion batteries (Chemistry of Materials 2023). Publications 2022 and 2023 • Amreen Bano, Dan Thomas Major. “Coexistence of Rashba effect and spin– valley coupling in TiX2 (X= Te, S, and Se) based heterostructures”. Applied Physics Letters, 2023. • Amey Nimkar, Khorsed Alam, Gil Bergman, Mikhael D Levi, Dan Thomas Major, Netanel Shpigel, Doron Aurbach. “Is ‘Water in Salt’Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes in Diluted Electrolyte Solutions Via a Wise Anions Selection”. Angewandte Chemie, 2023. • Prashant Kumar Gupta, Naziha Tarannam, Shani Levi, Dan Thomas Major. “Multistate Multiscale Docking Study of the Hydrolysis of Toxic Nerve Agents by Phosphotriesterase”. Electronic Structure, 2023. • Francis Amalraj Susai, Amreen Bano, Sandipan Maiti, Judith Grinblat, Arup Chakraborty, Hadar Sclar, Tatyana Kravchuk, Aleksandr Kondrakov, Maria Tkachev, Michael Talianker, Dan Thomas Major, Boris Markovsky, Doron Aurbach. “Stabilizing Ni-rich high energy cathodes for advanced lithium-ion batteries: the case of LiNi0.9 Co0.1 O2”. Journal of Materials Chemistry A, 2023. • Amreen Bano, Malachi Noked, Dan Thomas Major. “Theoretical Insights into High-Entropy Ni-Rich Layered Oxide Cathodes for Low-Strain Li-Ion Batteries”. Chemistry of Materials, 2023. • Oria Holin, Yosef Gofer, Dan Thomas Major, Doron Aurbach. “Understanding the Unique Thermodynamic Behavior of MgTFSI2/DME Solutions”. The Journal of Physical Chemistry C, 2023. • Gil Kolin, Renana Schwartz, Daniel Shuster, Dan Thomas Major, Shmaryahu Hoz. “Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI2 More Azaphilic than Oxophilic”. ACS Omega, 2022. • Renana Schwartz, Sharon Ruthstein, Dan Thomas Major. “Copper coordination states affect the flexibility of copper Metallochaperone Atox1: Insights from molecular dynamics simulations”. Protein Science, 2022. • Dan Thomas Major, Prashant Kumar Gupta, Jiali Gao. “Origin of Catalysis by Nitroalkane Oxidase”. The Journal of Physical Chemistry B, 2022. • Meital Turgeman, Vered Wineman-Fisher, Fyodor Malchik, Arka Saha, Gil Bergman, Bar Gavriel, Tirupathi Rao Penki, Amey Nimkar, Valeriia Baranauskaite, Hagit Aviv, Mikhael D Levi, Malachi Noked, Dan Thomas Major, Netanel Shpigel, Doron Aurbach. “A cost-effective waterin-salt electrolyte enables highly stable operation of a 2.15-V aqueous lithium-ion battery”. Cell Reports Physical Science, 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. • 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. Prof. Mandel Yossi The Mina & Everard Goodman Faculty of Life Sciences Member of BINA Nano-Biomedicine Center Nano-Bioconvergence Center Research Areas Ophthalmic Science and Engineering Lab • Electro-cellular interfaces, optical and electronic micro-devices development • Applied science for improving diagnosis, treatment and prevention of various ophthalmicdiseases. • Artificial introduction of the visual information and its processing by the retina and the visual cortex.
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