Area of research
Materials Chemistry · Atomic and Molecular Physics, and Optics
Research interest
Research interests include Advanced Chemical Physics Studies, Computational Drug Discovery Methods, Chemical Reaction Mechanisms, and Crystallization and Solubility Studies.
Computational insights into asymmetric cross-aldol carboligation in choline chloride/ethylene glycol deep eutectic solvents.
A theoretical study of the mechanism of cationic polymerization of isobutylene catalysed by EtAlCl<sub>2</sub>/<i>t</i>-BuCl with bis(2-chloroethyl)ether in hexanes.
Simulated-sunlight enhances membrane aerated biofilm reactor performance in sulfamethoxazole removal and antibiotic resistance genes reduction
Computational insight into the mechanism and stereoselectivity of cycloaddition between donor-acceptor spirocyclopropane and aldehyde catalyzed by Brønsted acid TsOH.
Theoretical Insights into Enantioselective [3 + 2] Cycloaddition between Cinnamaldehyde and Cyclic <i>N</i>-Sulfonyl Trifluoromethylated Ketimine Catalyzed by <i>N</i>-Heterocyclic Carbene.
Elucidating the mechanism and reactivity of the reaction between the donor–acceptor–acceptor 1,3-bisdiazo compound and cinnamyl alcohol catalyzed by Rh<sub>2</sub>(OAc)<sub>4</sub>: a DFT study
Exploring the Effects of Water on the Mechanism of the Catalyst-Free Reaction between Isatin and 3-Methyl-2-pyrazolin-5-one from the Mixed Implicit/Explicit Multiple Types of Water Clusters.
Insight into the Mechanism and Regioselectivity of Pd(OAc)<sub>2</sub>-Catalyzed C-O Bond Activation via a β-O Elimination Approach: A Computational Study.
Mechanistic insight into B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> catalyzed imine reduction with PhSiH<sub>3</sub> under stoichiometric water conditions.
Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol-water solvents from QM/MM Monte Carlo simulations.
Elucidating the mechanism and origins of selectivity on catalyst-dependent cyclization reactions to form polycyclic indolines from a theoretical study.
Designing high-performance hypergolic propellants based on materials genome
Designing high-performance hypergolic propellants based on materials genome.
The mechanism and diastereoselectivity in the formation of trifluoromethyl-containing spiro[pyrrolidin-3,2′-oxindole] by a catalyst-free and mutually activated [3+2]-cycloaddition reaction: a theoretical study
Computational Insight into the Mechanism of Mannich Reaction between Glycinate and Aryl
<i>N</i>
‐Diphenylphosphinyl Imine Catalyzed by N‐Quaternized Pyridoxal
Insights into C–O insertion in a carbene/alkyne metathesis cascade reaction catalyzed by Rh<sub>2</sub>(OAc)<sub>4</sub>: a DFT study
Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT.
Cataluminescence Coupled with Photoassisted Technology: A Highly Efficient Metal-Free Gas Sensor for Carbon Monoxide.
A periodic density functional theory study of adsorption of CO<sub>2</sub> on anorthite (001) surface and effect of water
Effects of solvents on the DACBO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole "on-water" and in solution from QM/MM MC simulations.
Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT.
Computational insight into the mechanism and origins of high selectivities in the acylation of polyamines with 5-benzoyl-5-phenyl-1,5-dihydro-4<i>H</i>-pyrazol-4-one
Mechanistic Insight into Hydrogen-Bond-Controlled Crystallinity and Adsorption Property of Covalent Organic Frameworks from Flexible Building Blocks