Publications
2023
High-performance strategies for the recent MRSF-TDDFT in GAMESS
J. Chem. Phys. 158, 194105 (2023)
May, 2023
Single-Benzene Dual-Emitters Harness Excited-State Antiaromaticity for White Light Generation and Fluorescence Imaging
Angew. Chem. Int. Ed., 62(20), e202302107.
May, 2023
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation
J. Chem. Theory Comput. 2023, 19, 5, 1517–1528
February, 2023
Accurate Spin–Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT
J. Chem. Theory Comput. 2023, 19, 3, 953–964
January, 2023
Prototropically Controlled Dynamics of Cytosine Photodecay
J. Phys. Chem. Lett. 2023, 14, 3, 791–797
January, 2023
Ultrafast Excited State Aromatization in Dihydroazulene
J. Am. Chem. Soc. 2023, 145, 3, 1638–1648
January, 2023
2022
Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT
J. Chem. Theory Comput. 2023, 19, 1, 147–156
December, 2022
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy
Perhaps, the most accurate yet practical protocol for XANES predictions with the help of MRSF-TDDFT.
October, 2022
Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process
We use carefully calibrated electronic structure computations combined with multistate nonadiabatic molecular dynamics (NAMD) simulations to explain octatetraene’s dual fluorescence
August, 2022
A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate
A reactive intermediate of uracil was proposed in the basis of NAMD simulation
June, 2022
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)3 and Water on OH/Si(111)
ACS Appl. Mater. Interfaces 2022, 14, 22, 26116–26127
May, 2022
Manifestations of strong electron correlation in polyacene: Fundamental gap, density of states, and photoconductivity
Carbon Trends, 2022, 7: 100146.
April, 2022
Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores
Can. J. Chem., 2022, 100.7: 520-529.
January, 2022
2021
Recent advances in ensemble density functional theory and linear response theory for strong correlation
The basic principles of incorporating strong correlations by REKS (spin-restricted ensemble-referenced Kohn–Sham, one variant of eDFT) as well as MRSF-TDDFT.
November, 2021
Relief of excited-state antiaromaticity enables the smallest red emitter
Large Stokes shifts originate from the relief of excited-state antiaromaticity
September, 2021
Internal Conversions in Butadiene and Hexatriene
J. Phys. Chem. Lett. 2021, 12, 39, 9720–9729
July, 2021
Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine
Non-radiative relaxation of the photoexcited thymine was investigated by NAMD simulation in connection with MRSF-TDDFT
April, 2021