(2020). Review of Computational Studies of NCM Cathode Materials for Li-ion Batteries. Israel Journal of Chemistry.


(2020). Layered Cathode Materials for Lithium-Ion Batteries: Review of Computational Studies on LiNi1-x-yCoxMnyO2 and LiNi1-x-yCoAlyO2. Chemistry of Materials.


(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.


(2019). The role of nanoparticle size and ligand coverage in size focusing of colloidal metal nanoparticles. Nanoscale Advances.


(2019). Predicting Metal--Support Interactions in Oxide-Supported Single-Atom Catalysts. Industrial & Engineering Chemistry Research.


(2018). Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations. Journal of Chemical & Engineering Data.

(2018). Understanding Alkane Dehydrogenation through Alcohol Dehydration on $γ$-Al2O3. Industrial & Engineering Chemistry Research.

(2018). Structure-Activity Relationships in Alkane Dehydrogenation on γ-Al2O3: Site-Dependent Reactions. ACS Catalysis.


(2018). Pushing the limit of layered transition metal oxide cathodes for high-energy density rechargeable Li ion batteries. Energy & environmental science.

(2018). Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional. npj Computational Materials.


(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.

(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.

(2018). Computational Study of Methane Activation on $γ$-Al2O3. ACS omega.

(2018). A promising drug candidate for the treatment of glaucoma based on a P2Y6-receptor agonist. Purinergic signalling.

(2017). Unraveling the effects of Al doping on the electrochemical properties of LiNi0. 5Co0. 2Mn0. 3O2 using first principles. Journal of The Electrochemical Society.


(2017). Study of cathode materials for lithium-ion batteries: Recent progress and new challenges. Inorganics.

(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.


(2017). Elucidating the role of oxygen coverage in CO2 reduction on Mo2C. Catalysis Science & Technology.

(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.


(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.


(2016). Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions. Methods in enzymology.

(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.

(2016). Is it True That the Normal Valence-Length Correlation Is Irrelevant for Metal--Metal Bonds?. Chemistry–A European Journal.

(2016). Improving energy density and structural stability of manganese oxide cathodes for Na-ion batteries by structural lithium substitution. Chemistry of Materials.

(2016). Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study. Chemical Physics Letters.

(2016). First principles model calculations of the biosynthetic pathway in selinadiene synthase. Bioorganic & medicinal chemistry.

(2015). Studies of aluminum-doped LiNi0. 5Co0. 2Mn0. 3O2: electrochemical behavior, aging, structural transformations, and thermal characteristics. Journal of The Electrochemical Society.

(2015). Magnetism in olivine-type LiCo 1- x Fe x PO 4 cathode materials: bridging theory and experiment. Physical Chemistry Chemical Physics.

(2015). Identification of highly promising antioxidants/neuroprotectants based on nucleoside 5′-phosphorothioate scaffold. Synthesis, activity, and mechanisms of action. Journal of medicinal chemistry.

(2015). Classical and quantum modeling of Li and Na diffusion in FePO4. The Journal of Physical Chemistry C.

(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.

(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.

(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.

(2011). Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5. international journal of hydrogen energy.