6 minute read


(32) Kostetskyy, P; Carly, N;Dixit, M; Mpourmpakis, G. Understanding Alkane Dehydrogenationthrough Alcohol Dehydration onγ−Al2O3(Industrial & Engineering Chemistry Research, Accepted)

(31) Dixit, M; Kostetskyy, P; Mpourmpakis, G. Structure-Activity Relationships in Alkane Dehy-drogenation onγ−Al2O3: Site-Dependent Reactions(ACS Catalysis,2018, DOI: 10.1021/ac-scatal.8b03484).

(30) Chakraborty, A.; Dixit, M.; Major; D.T., Predicting the properties of cathodes for lithium-ion batteries via the Strongly Constrained and Appropriately Normed density functional method. npj Computational Materials - Nature, (Accepted)}

(29) Estes, J. W.; Dixit, M.; Mpourmpakis, G. Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations. J. Chem. Eng. Data (2018).

(28) Weinreb, O; Singh, V; Dixit, M; Shmuel T.G.; Pitor, J; Fonseca, B; Major, D.T.; Fisher, B. M A Promising Drug Candidate for the Treatment of Glaucoma Based on a P2Y6-Receptor Agonist. (2018) Purinergic Signaling Accepted.

(27) Kallitsakis, M.G., Tancini, P. D., Dixit, M., Mpourmpakis, G., Lykakis, I. N., Mechanistic Studies on the Michael Addition of Amines and Hydrazines To Nitrostyrenes: Nitroalkane Elimination via a Retro-aza-Henry-Type Process. J. Org. Chem., 83, 1176–1184 (2018)

(26) Jun, D. W.; Kim, U. H.; Park, K. J.; Aurbach, D.; Major, D. T.; Goobes, G.; Dixit, M.; Leifer, N.; Wang, C.; Yan, P.; Ahn, D.; Kim, K. H.; Yoon, C. S.; Sun, Y. Y. Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries. Energy Environ. Sci. (2018).

(25) Dixit, M.; Weitman, M.; Gao, J.; Major, D. T. Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”. ACS Catalysis 2018, 8, 1371-1375


(24) Schipper, F.; Bouzaglo, H.; Dixit, M.; Erickson, E. M.; Weigel, T.; Talianker, M.; Grinblat, J.; Burstein, L.; Schmidt, M.; Lampert, J.; Erk, C.; Markovsky, B.; Major, D. T.; Aurbach, D. From Surface ZrO₂ Coating to Bulk Zr Doping by High Temperature Annealing of Nickel Rich Materials and their Enhanced Electrochemical Performance in Lithium Ion Batteries. Adv. Ener. Mater. 2017, 1701682.

(23) Dixit, M., Peng, X., Porosoff, M. D., Willauer, H. D., and Mpourmpakis, G., Elucidating the role of oxygen coverage in CO2 reduction on Mo2C. Catal. Sci. Tech. 7, 5521-5529 (2017) Featured on the front cover

(22) Dixit, M.; Markovsky, B.; Schipper, F.; Aurbach, D.; Major, D. T. The Origin of Structural Degradation During Cycling and Low Thermal Stability of Ni-rich Layered Transition Metal-Based Electrode Materials. J. Phys. Chem. C. 2017, 121, 22628-22636.

(21) Schipper, F; Nayak, P.K. Erickson, E.M; Amalraj, S. F; Lavi, O. S; Rao, P.T; Talianker, M; Grinblat, J; Sclar, H; Breuer, O; Julien, C.M; Munichandraiah, NKovacheva, D; Dixit, M; Major, D.T; Markovsky, B; Aurbach, D. Study of Cathode Materials for Lithium-Ion Batteries: Recent Progress and New Challenges. Inorganics 2017, 5(2), 32

(20) Dixit, M; Markovsky, B; Aurbach, D; Major, D.T. Unraveling the Effects of Al Doping on the Electrochemical Properties of LiN i0.5Co0.2Mn0.3O2 Using First Principles. J. Electrochem. Soc. ,2017, 164 (1) A6359-A636 Featured on the front cover

(19) Dixit. M; Weitman, M; Gao, J; Major, D.T. Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. ACS Catal., 2017,7 (1), 812–818


(18) de la Llave, E.; Talaie, E.; Levi, E.; Kumar, P.; Dixit, M.; Rao, P. T.; Hartmann, P.; Chesneau, F. F.; Major, D. T.; Greenstein, M.; Aurbach, D.; Nazar, L. F. Improving Energy Density and Structural Stability of Manganese Oxide Cathodes for Na-ion Batteries by Structural Lithium Substitution. Chem. Mater. 2016, 28, 9064-9076.

(17) Schipper, F.; Dixit, M.; Kovacheva, D.; Talianker, M.; Haik, O.; Grinblat, Y.; Erikson, E. M.; Ghanty, C.; Major, D. T.; Markovsky, B.; Aurbach, D. Stabilizing Nickel-Rich Layered Cathode Materials by a High-Charge Cation Doping Strategy: Zirconium-Doped LiNi0.6Co0.2Mn0.2O2. J. Mater. Chem. A 2016, 4, 16073-16084.

(16) Das, S.; Dixit, M.; Major, D. T. First Principles Model Calculations of the Biosynthetic Pathway in Selinadiene Synthase. Bioorg. Med. Chem. 2016, 24, 4867-4870.

(15) Dixit, M.; Das, S.; Mhashal, A. R.; Eitan, R.; Major, D. T. Practical aspects of multiscale classical and quantum simulations of enzyme reactions. Methods in Enzymology 2016, 577, 251-286 (Invited review)

(14) Levi Hevroni, B.; Major, D. T.; Dixit, M.; Mhashal, A. R.; Das, S.; Fischer, B. Nucleoside-2’,3’/3’,5’-Bis(thio)phosphate are Zn(II)/Cu(II)-Chelators Capable of Disassembly of Amyloid Beta(1-42)–Zn(II)/Cu(II) Aggregates via Zn(II)/Cu(II)-chelation. Org. Biomol. Chem. 2016, 14, 4640-4653.

(13) Dixit, M.; Major, D. T.; Pal, S. Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study. Chem. Phys. Lett. 2016, 651, 178-182.

(12) Singh, V.; Dixit, M.; Kosa, M.; Major, D. T.; Levi, E.; Aurbach, D. Is it true that the normal valence-length correlation is irrelevant for metal-metal bonds? Chem. Eur. J. 2016, 22, 5269-5276.

(11) Dixit, M.; Kosa, M.; Srur Lavi, O.; Markovsky, B.; Aurbach, D.; Major, D. T. Thermodynamic and Kinetic Studies of LiNi0.5Co0.2Mn0.3O2 as a Positive Electrode Material for Li-ion Batteries using First Principles. Phys. Chem. Chem. Phys. 2016, 18, 6799-6812.

## 2015

(10) Singh, V.; Gershinsky, Y.; Kosa, M.; Dixit, M.; Zitoun, D.; Major, D. T. Magnetism in olivine-type LiCo1-xFexPO4 cathode materials: Bridging theory and experiment. Phys. Chem. Chem. Phys. 2015, 17, 31202 - 31215

(9) Azran, S.; Danino, O.; Förster, D.; Kenigsberg, S.; Reiser, R.; Dixit, M.; Singh, V.; Major, D. T.; Fischer, B. Identification of Highly Promising Anti-Oxidants / Neuroprotectants Based on Nucleoside 5’-Phosphorothioate Scaffold. Synthesis, Activity, and Mechanisms of Action. J. Med. Chem. 2015, 58, 8427-8443.

(8) Dixit, M.; Engel, H.; Eitan, R.; Aurbach, D.; Levi, M.; Kosa, M.; Major, D. T. Classical and Quantum Modeling of Li and Na Diffusion in FePO4. J. Phys. Chem. C 2015, 119, 15801-15809.

(7) Aurbach, D.; Srur-Lavi, O.; Ghanty, C.; Dixit, M.; Haik, O.; Talianker, M.; Grinblat, J.; Leifer, N.; Lavi, R.; Major, D. T.; Goobes, G.; Zinigrad, E.; Erickson, E.; Kosa, M.; Markovsky, B.; Lampert, J.; Volkov, A.; Shin, J.-Y.; Garsuch, A. Studies of Aluminum-Doped LiNi0.5Co0.2Mn0.3O2: Electrochemical Behavior, Aging, Structural Transformations, and Thermal Characteristics. J. Electrochem. Soc. 2015, 162, A1014-A1027.


(6) Sharma, V.; Dixit, M.; Satsangi, V.S.; Dass, S.; Pal, S.; Shrivasta, R. Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: First-Principle DFT computations supporting the systematic experimental endeavor. Int. J. Hydrogen Energy , 39, 3637-3648 (2014).


(5) Kumar, K.; Dixit, M.; Khire, J.M.; Pal, S. Atomistic details of effect of disulfide bond reduction on active site of Phytase B from Aspergillus niger: A MD Study. Bioinformation. 9(19), 963–967(2013).


(4) Dixit, M.; Ghatak, K.; Maark, T.A.; Ahuja, R.; Pal, S. Scandium Decorated MOF-5 as Potential Candidate for Room Temperature Hydrogen Storage: A Solution for the Clustering Problem in MOFs. J. Phys. Chem. C, 116, 17336–17342 (2012)

(3) Kumari, N.; Dixit, M.; Roesky, H. W.; Mishra, L., Thiocyanato Bridged Heterodinuclear Complex Cu(Bpy)2(−NCS)Ru(Bpy)2(NO3)2 and Its Binding with Cd (II), Hg (II), Pb (II) and Ag (I) Ions. In Chemistry for Sustainable Development, Springer: 2012; pp 231-247.


(2) Dixit, M.; Maark, T. A.; Pal, S., Ab-Initio and Periodic DFT Investigation of Hydrogen Storage on Light Metal-Decorated MOF-5. Int. J. Hydrogen Energy 2011, 36, 10816-10827.


(1) Kumari, N.; Prajapati, R.; Dixit, M.; Mishra, L., Selective Binding of Benzoquinone witha Ptii-Cyclophane Constructed on the Skeleton of N, N’-Bis (Salicylidene)- PPhenylenediamine:Synthesis and Spectroscopic Studies. Indian Journal of Chemistry A 2009, 48, 1644-1651.