Area of research
Electrical and Electronic Engineering · Atomic and Molecular Physics, and Optics
Research interest
Research interests include Molecular Junctions and Nanostructures, Spectroscopy and Quantum Chemical Studies, Photochemistry and Electron Transfer Studies, and Organic Electronics and Photovoltaics.
Energy Decomposition Analysis of Excited States Based on Time-Dependent Density Functional Theory Calculations Employing a Dielectric-Screened Range-Separated Hybrid Functional.
Accurate prediction of the energies of the lowest excited states, S<sub>1</sub>, T<sub>1</sub>, and T<sub>2</sub>, of chromophores for improving solar cell applications.
Dielectric Anisotropy Mitigated by Hydrogen Bonding Governs the Driving Force of Charge Transport within Quinone Pairs in Photosynthetic Reaction Centers.
Accurate Singlet–Triplet Excited States Energy Gap Can Be Mastered by Time-Dependent Density Functional Theory Calculations Based on a Dielectric-Screened Range-Separated Hybrid Functional
Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene-TCNQ Donor-Acceptor Interface.
Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional.
Visible light-activatable platinum(IV) prodrugs harnessing CD36 for ovarian cancer therapy.
Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies.
Effects of Solvent Dielectric on Thermally Activated Delayed Fluorescence: A Predictive Computational Polarization Consistent Approach.
A Computational Study of the Electronic Energy and Charge Transfer Rates and Pathways in the Tetraphenyldibenzoperiflanthene/Fullerene Interfacial Dyad.
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads.
Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C<sub>70</sub> Organic Photovoltaic System.
Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent.
Luminescent 1<i>H</i>-1,3-benzazaphospholes.
Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework.
Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Intersystem Crossing in Tetrapyrrolic Macrocycles. A First-Principles Analysis
Three-state harmonic models for photoinduced charge transfer
Simulating energy transfer dynamics in the Fenna-Matthews-Olson complex via the modified generalized quantum master equation.
Three-state harmonic models for photoinduced charge transfer.
Electronic Spectra of C<sub>60</sub> Films Using Screened Range Separated Hybrid Functionals.
CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials.
Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study.
Discovery and characterization of an acridine radical photoreductant
Discovery and characterization of an acridine radical photoreductant.
Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation
Charge transfer rate constants for the carotenoid-porphyrin-C<sub>60</sub> molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation.
Photoinduced Charge Transfer Dynamics in the Carotenoid–Porphyrin–C <sub>60</sub> Triad via the Linearized Semiclassical Nonequilibrium Fermi’s Golden Rule
Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:math> Organic Photovoltaic System