Publications

Amrita Gogoi, Mudit Dixit*, Sourav Pal* (2024). Mechanistic Insight of High-Valent First-Row Transition Metal Complexes for Dehydrogenation of Ammonia Borane. The Journal of Physical Chemistry C.

Singh Priti, Adithya Maurya K R, Dixit Mudit (2024). Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations. ACS Applied Electronic Materials.

Borah Rajani Kumar, Singh Priti, Dixit Mudit, Vernekar Amit (2024). Ru Atomic Clusters-installed Co-Co2 B Nanocatalyst Remarkably Combats Product Inhibition While Sustaining High Turnover Frequency of Hydrogen Production. Journal of Materials Chemistry A.

Singh Priti, Dixit Mudit (2024). Stabilizing Anionic Redox and Tuning Its Extent in Na-Rich Cathode Materials through Electronic Structure Engineering. The Journal of Physical Chemistry C.

Gupta Neelam, Halder Sayan, Behere Ravi Prakash, Singh Priti, Kanungo Sayan, Dixit Mudit, Chakraborty Chanchal, Kuila, Biplab Kumar (2023). Side-chain modification in conjugated polymer frameworks for the electrocatalytic oxygen evolution reaction. ACS Applied Materials & Interface.

Fozia Syed, Hassan Afshana, Reshi Showkat Ahmad, Singh Priti, Bhat Gulzar A, Dixit Mudit*, Dar, Manzoor Ahmad* (2023). Boosting CO2 Activation and Reduction by Engineering the Electronic Structure of Graphitic Carbon Nitride through Transition Metal-Free Single-Atom Functionalization. The Journal of Physical Chemistry C.

Leelasree T, Dixit Mudit, Aggarwal Himanshu (2023). Cobalt-based metal--organic frameworks and its mixed-matrix membranes for discriminative sensing of amines and on-site detection of ammonia. Chemistry of Materials.

Bandyopadhyay Anamika, Shukla Adarash Kumar, Singh Priti, Mahale Ashutosh, Irukuvajjula Shivkumar Sharma, Vadrevu, Ramakrishna, Kulkarni Onkar P, Dixit Mudit, Bhattacharya Anupam (2023). Nickel-assisted selective detection of histidine and histidine-rich proteins via an ON-OFF-ON fluorescent probe and its imaging in live cells. Journal of Photochemistry and Photobiology A: Chemistry.

Singh Priti, Gogoi Amrita, Aien Qurat Ul, Dixit Mudit (2023). Assessing the Effect of Dopants on the C- H Activation Activity of g-Al2O3 using First-Principles Calculations. ChemPhysChem.

Singh Priti, Gogoi Amrita, Aien Qurat Ul, Dixit Mudit (2023). Assessing the Effect of Dopants on the C- H Activation Activity of g-Al2O3 using First-Principles Calculations. ChemPhysChem.

Mukherjee Nilanjana, Satyanarayana Appanapalli NV, Singh Priti, Dixit Mudit, Chatterjee Tanmay (2022). Recyclable iodine-catalyzed radical selenylative annulation of 2-alkynyl biaryls with diselenides in water: a green approach to selanyl polycyclic aromatic hydrocarbons and polycyclic heteroaromatics. Green Chemistry.

Singh Priti, Dixit Mudit (2022). Opportunities and challenges in the development of layered positive electrode materials for high-energy sodium ion batteries: A computational perspective. Langmuir.

Halder Sayan, Roy Susmita, Dixit Mudit, Chakraborty Chanchal (2022). A terpyridine based hydrogel system for reversible transmissive-to-dark electrochromism and bright-to-quenched electrofluorochromism. Chemical Communications.

Gogoi Amrita, Singh Priti, Pal, Sourav, Dixit Mudit (2022). Unraveling the mechanistic details of Ru-Bis (pyridyl) borate complex catalyst for the dehydrogenation of ammonia borane. Inorganic Chemistry.

Penjarla Thirupathi Reddy, Shukla Adarash Kumar, Hazra Rituparna, Roy Durba, Kundarapu Maheshwar, Dixit Mudit, Bhattacharya Anupam (2022). Copper acetate catalysed C-C bond formation en route to the synthesis of spiro indanedione cyclopropylpyrazolones. Organic & Biomolecular Chemistry.

Rasool Anjumun, Anis Insha, Dixit Mudit, Maibam Ashakiran, Hassan Afshana, Krishnamurty Sailaja, Dar, Manzoor Ahmad (2021). Tantalum based single, double, and triple atom catalysts supported on gC2 N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation. Catalysis Science & Technology.

Li Wenhui, Taylor Michael G, Bayerl Dylan, Mozaffari Saeed, Dixit Mudit, Ivanov Sergei, Seifert, Soenke, Lee Byeongdu, Shanaiah Narasimhamurthy, Lu, Yubing, others (2021). Solvent manipulation of the pre-reduction metal--ligand complex and particle-ligand binding for controlled synthesis of Pd nanoparticles. Nanoscale.

Arup Chakraborty, Sooraj Kunnikuruvan, Mudit Dixit, Dan T Major (2020). Review of Computational Studies of NCM Cathode Materials for Li-ion Batteries. Israel Journal of Chemistry.

Arup Chakraborty, Sooraj Kunnikuruvan, Sandeep Kumar, Boris Markovsky, Doron Aurbach, Mudit Dixit, Dan Thomas Major (2020). Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1-x-yCoxMnyO2 and LiNi1-x-yCoAlyO2. Chemistry of Materials.

Mitchell Juneau, Madeline Vonglis, Joseph Hartvigsen, Lyman Frost, Dylan Bayerl, Mudit Dixit, Giannis Mpourmpakis, James R Morse, Jeffrey W Baldwin, Heather Willauer, others (2020). Assessing the viability of K-Mo 2 C for reverse water-gas shift scale-up: Molecular to laboratory to pilot scale. Energy & Environmental Science.

Saeed Mozaffari, Wenhui Li, Mudit Dixit, Soenke Seifert, Byeongdu Lee, Libor Kovarik, Giannis Mpourmpakis, Ayman M Karim (2019). The role of nanoparticle size and ligand coverage in size focusing of colloidal metal nanoparticles. Nanoscale Advances.

Kaiyang Tan, Mudit Dixit, James Dean, Giannis Mpourmpakis (2019). Predicting Metal--Support Interactions in Oxide-Supported Single-Atom Catalysts. Industrial & Engineering Chemistry Research.

Jonathan William Estes, Mudit Dixit, Giannis Mpourmpakis (2018). Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations. Journal of Chemical & Engineering Data.

Pavlo Kostetskyy, Carly M Nolan, Mudit Dixit, Giannis Mpourmpakis (2018). Understanding Alkane Dehydrogenation through Alcohol Dehydration on $γ$-Al2O3. Industrial & Engineering Chemistry Research.

Mudit Dixit, Pavlo Kostetskyy, Giannis Mpourmpakis (2018). Structure-Activity Relationships in Alkane Dehydrogenation on γ-Al2O3: Site-Dependent Reactions. ACS Catalysis.

U-H Kim, D-W Jun, K-J Park, Q Zhang, P Kaghazchi, D Aurbach, DT Major, G Goobes, M Dixit, N Leifer, others (2018). Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries. Energy & environmental science.

Arup Chakraborty, Mudit Dixit, Doron Aurbach, Dan T Major (2018). Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional. npj Computational Materials.

Michael G Kallitsakis, Peter D Tancini, Mudit Dixit, Giannis Mpourmpakis, Ioannis N Lykakis (2018). Mechanistic studies on the Michael addition of amines and hydrazines to nitrostyrenes: Nitroalkane elimination via a retro-aza-henry-type process. The Journal of organic chemistry.

Florian Schipper, Hana Bouzaglo, Mudit Dixit, Evan M Erickson, Tina Weigel, Michael Talianker, Judith Grinblat, Larisa Burstein, Michael Schmidt, Jordan Lampert, others (2018). From surface ZrO2 coating to bulk Zr doping by high temperature annealing of nickel-rich lithiated oxides and their enhanced electrochemical performance in lithium ion batteries. Advanced Energy Materials.

Mitchell C Cholewinski, Mudit Dixit, Giannis Mpourmpakis (2018). Computational Study of Methane Activation on $γ$-Al2O3. ACS omega.

Tali Fishman Jacob, Vijay Singh, Mudit Dixit, Tamar Ginsburg-Shmuel, Begoña Fonseca, Jesus Pintor, Moussa BH Youdim, Dan T Major, Orly Weinreb, Bilha Fischer (2018). A promising drug candidate for the treatment of glaucoma based on a P2Y6-receptor agonist. Purinergic signalling.

Mudit Dixit, Boris Markovsky, Doron Aurbach, Dan T Major (2017). Unraveling the effects of Al doping on the electrochemical properties of LiNi0. 5Co0. 2Mn0. 3O2 using first principles. Journal of The Electrochemical Society.

Florian Schipper, Prasant Kumar Nayak, Evan M Erickson, S Francis Amalraj, Onit Srur-Lavi, Tirupathi Rao Penki, Michael Talianker, Judith Grinblat, Hadar Sclar, Ortal Breuer, others (2017). Study of cathode materials for lithium-ion batteries: Recent progress and new challenges. Inorganics.

Mudit Dixit, Boris Markovsky, Florian Schipper, Doron Aurbach, Dan T Major (2017). Origin of structural degradation during cycling and low thermal stability of Ni-rich layered transition metal-based electrode materials. The Journal of Physical Chemistry C.

Mudit Dixit, Xi Peng, Marc D Porosoff, Heather D Willauer, Giannis Mpourmpakis (2017). Elucidating the role of oxygen coverage in CO2 reduction on Mo2C. Catalysis Science & Technology.

M. Dixit, M. Weitman, J. Gao, D. T. Major (2017). Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”. ACS Catalysis.

Mudit Dixit, Monica Kosa, Onit Srur Lavi, Boris Markovsky, Doron Aurbach, Dan Thomas Major (2016). Thermodynamic and kinetic studies of LiNi 0.5 Co 0.2 Mn 0.3 O 2 as a positive electrode material for Li-ion batteries using first principles. Physical Chemistry Chemical Physics.

Mudit Dixit, Florian Schipper, Daniela Kovacheva, Michael Talianker, Ortal Haik, Judith Grinblat, Evan M Erickson, Chandan Ghanty, Dan T Major, Boris Markovsky, others (2016). Stabilizing nickel-rich layered cathode materials by a high-charge cation doping strategy: zirconium-doped LiNi 0.6 Co 0.2 Mn 0.2 O 2. Journal of Materials Chemistry A.

M Dixit, S Das, AR Mhashal, R Eitan, DT Major (2016). Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions. Methods in enzymology.

Bosmat Levi Hevroni, Dan Thomas Major, Mudit Dixit, Anil Ranu Mhashal, Susanta Das, Bilha Fischer (2016). Nucleoside-2′, 3′/3′, 5′-bis (thio) phosphate antioxidants are also capable of disassembly of amyloid beta 42-Zn (ii)/Cu (ii) aggregates via Zn (ii)/Cu (ii)-chelation. Organic & Biomolecular Chemistry.

Vijay Singh, Mudit Dixit, Monica Kosa, Dan Thomas Major, Elena Levi, Doron Aurbach (2016). Is it True That the Normal Valence-Length Correlation Is Irrelevant for Metal--Metal Bonds?. Chemistry–A European Journal.

Ezequiel de la Llave, Elahe Talaie, Elena Levi, Prasant Kumar Nayak, Mudit Dixit, Penki Tirupathi Rao, Pascal Hartmann, Frederick Chesneau, Dan Thomas Major, Miri Greenstein, others (2016). Improving energy density and structural stability of manganese oxide cathodes for Na-ion batteries by structural lithium substitution. Chemistry of Materials.

Mudit Dixit, Dan Thomas Major, Sourav Pal (2016). Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study. Chemical Physics Letters.

Susanta Das, Mudit Dixit, Dan Thomas Major (2016). First principles model calculations of the biosynthetic pathway in selinadiene synthase. Bioorganic & medicinal chemistry.

Mudit Dixit, Michal Weitman, Jiali Gao, Dan T Major (2016). Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase. ACS Catalysis.

Doron Aurbach, Onit Srur-Lavi, Chandan Ghanty, Mudit Dixit, Ortal Haik, Michael Talianker, Yehudit Grinblat, Nicole Leifer, Ronit Lavi, Dan Thomas Major, others (2015). Studies of aluminum-doped LiNi0. 5Co0. 2Mn0. 3O2: electrochemical behavior, aging, structural transformations, and thermal characteristics. Journal of The Electrochemical Society.

Doron Aurbach, Onit Srur-Lavi, Chandan Ghanty, Mudit Dixit, Ortal Haik, Michael Talianker, Yehudit Grinblat, Nicole Leifer, Ronit Lavi, Dan Thomas Major, others (2015). Studies of aluminum-doped LiNi0. 5Co0. 2Mn0. 3O2: electrochemical behavior, aging, structural transformations, and thermal characteristics. Journal of The Electrochemical Society.

Vijay Singh, Yelena Gershinsky, Monica Kosa, Mudit Dixit, David Zitoun, Dan Thomas Major (2015). Magnetism in olivine-type LiCo 1- x Fe x PO 4 cathode materials: bridging theory and experiment. Physical Chemistry Chemical Physics.

Sagit Azran, Ortal Danino, Daniel Förster, Sarah Kenigsberg, Georg Reiser, Mudit Dixit, Vijay Singh, Dan T Major, Bilha Fischer (2015). Identification of highly promising antioxidants/neuroprotectants based on nucleoside 5′-phosphorothioate scaffold. Synthesis, activity, and mechanisms of action. Journal of medicinal chemistry.

Mudit Dixit, Hamutal Engel, Reuven Eitan, Doron Aurbach, Mikhael D Levi, Monica Kosa, Dan Thomas Major (2015). Classical and quantum modeling of Li and Na diffusion in FePO4. The Journal of Physical Chemistry C.

Vidhika Sharma, Mudit Dixit, Vibha R Satsangi, Sahab Dass, Sourav Pal, Rohit Shrivastav (2014). Photoelectrochemical splitting of water with nanocrystalline Zn1- xMnxO thin films: First-principle DFT computations supporting the systematic experimental endeavor. international journal of hydrogen energy.

Kapil Kumar, Mudit Dixit, JM Khire, Sourav Pal (2013). Atomistic details of effect of disulfide bond reduction on active site of Phytase B from Aspergillus niger: A MD Study. Bioinformation.

Niraj Kumari, Mudit Dixit, Herbert W Roesky, Lallan Mishra (2012). Thiocyanato Bridged Heterodinuclear Complex [Cu (bpy) 2 ($μ$-NCS) Ru (bpy) 2 (NO 3)](PF 6) 2 and Its Binding with Cd (II), Hg (II), Pb (II) and Ag (I) Ions. Chemistry for Sustainable Development.

Mudit Dixit, Tuhina Adit Maark, Kamalika Ghatak, Rajiv Ahuja, Sourav Pal (2012). Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs. The Journal of Physical Chemistry C.

Mudit Dixit, Tuhina Adit Maark, Sourav Pal (2011). Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5. international journal of hydrogen energy.

Niraj Kumari, Rishikesh Prajapati, Mudit Dixit, Lallan Mishra (2009). Selective binding of benzoquinone with a Pt II-cyclophane constructed on the skeleton of N, N'-bis (salicylidene)-p-phenylenediamine: Synthesis and spectroscopic studies. CSIR.