Origin of Structural Degradation During Cycling and Low Thermal Stability of Ni-Rich Layered Transition Metal-Based Electrode Materials von Dixit, Mudit, Markovsky, Boris, Schipper, Florian, Aurbach, Doron, Major, Dan T

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Electrostatic Control of Chemistry in Terpene Cyclases von Major, Dan T

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Mechanistic docking in terpene synthases using EnzyDock von Schwartz, Renana, Zev, Shani, Major, Dan T

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Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV‑2 Protease Mpro von Zev, Shani, Raz, Keren, Schwartz, Renana, Tarabeh, Reem, Gupta, Prashant Kumar, Major, Dan T

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Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations von Pour, Nir, Gofer, Yossi, Major, Dan T, Aurbach, Doron

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Metallocorroles as Nonprecious-Metal Catalysts for Oxygen Reduction von Levy, Naomi, Mahammed, Atif, Kosa, Monica, Major, Dan T., Gross, Zeev, Elbaz, Lior

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Discovering Monoterpene Catalysis Inside Nanocapsules with Multiscale Modeling and Experiments von Pahima, Efrat, Zhang, Qi, Tiefenbacher, Konrad, Major, Dan T

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Differential Substrate Sensing in Terpene Synthases from Plants and Microorganisms: Insight from Structural, Bioinformatic, and EnzyDock Analyses von Schwartz, Renana, Zev, Shani, Major, Dan T.

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Can Anions Be Inserted into MXene? von Shpigel, Netanel, Chakraborty, Arup, Malchik, Fyodor, Bergman, Gil, Nimkar, Amey, Gavriel, Bar, Turgeman, Meital, Hong, Chulgi Nathan, Lukatskaya, Maria R, Levi, Mikhael D, Gogotsi, Yury, Major, Dan T, Aurbach, Doron

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Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional von Chakraborty, Arup, Dixit, Mudit, Aurbach, Doron, Major, Dan T.

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Stabilizing nickel-rich layered cathode materials by a high-charge cation doping strategy: zirconium-doped LiNi0.6Co0.2Mn0.2O2 von Schipper, Florian, Dixit, Mudit, Kovacheva, Daniela, Talianker, Michael, Haik, Ortal, Grinblat, Judith, Erickson, Evan M, Ghanty, Chandan, Major, Dan T, Markovsky, Boris, Aurbach, Doron

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Review of Computational Studies of NCM Cathode Materials for Li‐ion Batteries von Chakraborty, Arup, Kunnikuruvan, Sooraj, Dixit, Mudit, Major, Dan T.

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Thermodynamic and Kinetic Control Determine the Sesquiterpene Reaction Pathways Inside Nanocapsules von Levi, Shani, Zhang, Qi, Major, Dan T

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Four-Step Access to the Sesquiterpene Natural Product Presilphiperfolan-1β-ol and Unnatural Derivatives via Supramolecular Catalysis von Syntrivanis, Leonidas-Dimitrios, Némethová, Ivana, Schmid, Dario, Levi, Shani, Prescimone, Alessandro, Bissegger, Fabian, Major, Dan T, Tiefenbacher, Konrad

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Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase von Dixit, Mudit, Weitman, Michal, Gao, Jiali, Major, Dan T

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Understanding the Role of Minor Molybdenum Doping in LiNi0.5Co0.2Mn0.3O2 Electrodes: from Structural and Surface Analyses and Theoretical Modeling to Practical Electrochemical Cell... von Breuer, Ortal, Chakraborty, Arup, Liu, Jing, Kravchuk, Tatyana, Burstein, Larisa, Grinblat, Judith, Kauffman, Yaron, Gladkih, Alexandr, Nayak, Prasant, Tsubery, Merav, Frenkel, Anatoly I, Talianker, Michael, Major, Dan T, Markovsky, Boris, Aurbach, Doron

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EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes von Das, Susanta, Shimshi, Mor, Raz, Keren, Nitoker Eliaz, Neta, Mhashal, Anil Ranu, Ansbacher, Tamar, Major, Dan T

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Combined Experimental and Theoretical Study of Cobalt Corroles as Catalysts for Oxygen Reduction Reaction von Shpilman, Jennifer S, Friedman, Ariel, Zion, Noam, Levy, Naomi, Major, Dan T, Elbaz, Lior

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Unique Behavior of Dimethoxyethane (DME)/Mg(N(SO2CF3)2)2 Solutions von Salama, Michael, Shterenberg, Ivgeni, Gizbar, Haim, Eliaz, Neta N, Kosa, Monica, Keinan-Adamsky, Keren, Afri, Michal, Shimon, Linda J. W, Gottlieb, Hugo E, Major, Dan T, Gofer, Yosef, Aurbach, Doron

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Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii von Guo, Qi, Gakhar, Lokesh, Wickersham, Kyle, Francis, Kevin, Vardi-Kilshtain, Alexandra, Major, Dan T, Cheatum, Christopher M, Kohen, Amnon

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