研究领域

Chemical Engineering

My research interest is based on theoretical and computational chemistry. I engaged myself in studying linear and nonlinear response properties of various molecules and small cluster materials, magnetic properties of diradicals and dehydrogenated DNA base pairs, weak Interactions in benzene dimer, CH/π interacting systems and rare gas-CO2 complexes, explicit role of electron correlations in small carbon clusters and carbenes, relativistic effect in atomic gold chain, aromaticity in six-membered and four-membered heteroatomic systems, range-separated density functional theory (RSH-DFT) along with the application of random phase approximation (RPA) technique, variational transition state theory for combustion mechanisms of biofuels, and nanodusty plasmas and silane chemistry. At present, I am working with Prof. Sean C Smith at UNSW mainly in understanding electrocatalytic CO2 capture, polymer chemistry using cluster based models like Gaussian, ADF, and QChem.

近期论文

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De Luca S; Seal P; Ouyang D; Parekh HS; Kannam SK; Smith SC, 2016, 'Dynamical Interactions of 5-Fluorouracil Drug with Dendritic Peptide Vectors: The Impact of Dendrimer Generation, Charge, Counterions, and Structured Water', The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, vol. 120, no. 25, pp. 5732 - 5743, http://dx.doi.org/10.1021/acs.jpcb.6b00533 Tan X; Tahini HA; Seal P; Smith SC, 2016, 'First-Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces', ACS Applied Materials and Interfaces, vol. 8, no. 17, pp. 10897 - 10903, http://dx.doi.org/10.1021/acsami.6b02117