A5091524281- Spectroscopy and Quantum Chemical Studies
- Molecular spectroscopy and chirality
- 2D Materials and Applications
- Perovskite Materials and Applications
- Electrochemical Analysis and Applications
- Advanced Chemical Physics Studies
- Advanced NMR Techniques and Applications
- Luminescence and Fluorescent Materials
- Photochemistry and Electron Transfer Studies
- MXene and MAX Phase Materials
- Plasmonic and Surface Plasmon Research
- Machine Learning in Materials Science
- Organic Light-Emitting Diodes Research
- Molecular Sensors and Ion Detection
University of California, Merced
2020-2023
University of Colorado Boulder
2018
State Key Laboratory for Structural Chemistry of Unstable and Stable Species
2016
Peking University
2016
Beijing National Laboratory for Molecular Sciences
2016
The striking in-plane anisotropy remains one of the most intriguing properties for newly rediscovered black phosphorus (BP) 2D crystals. However, because its rather low-energy band gap, optical few-layer BP has been primarily investigated in near-infrared (NIR) regime. Moreover, essential physics that determine intrinsic anisotropic property BP, which is great importance practical applications and optoelectronic devices, are still fancy theory. Herein, we report direct observation visible...
The incident and scattered light engaged in the Raman scattering process of low symmetry crystals always suffer from birefringence‐induced depolarization. Therefore, for anisotropic crystals, classical selection rules should be corrected by taking birefringence effect into consideration. appearance 2D materials provides an excellent platform to explore birefringence‐directed rules, due its controllable thickness at nanoscale that greatly simplifies situation comparing with bulk materials....
Partial atomic charges provide an intuitive and efficient way to describe the charge distribution resulting intermolecular electrostatic interactions in liquid water. Many models exist it is unclear which model provides best assignment of partial response local molecular environment. In this work, we systematically scrutinize various electronic structure methods (Mulliken, natural population analysis, CHelpG, RESP, Hirshfeld, Iterative Bader) by evaluating their performance predicting dipole...
Rigid nonpolarizable water models with fixed point charges have been widely employed in molecular dynamics simulations due to their efficiency and reasonable accuracy for the potential energy surface. However, dipole moment surface of is not necessarily well-described by same charges, leading failure reproducing dipole-related properties. Here, we developed a machine-learning model trained against electronic structure data assign water, resulting significantly improved predictions dielectric...
The previously reported ( Duman et al., J. Org. Chem . 2012 , 77 4516 ) calculated state energies of monomeric difluoroborondipyrromethene (BODIPY) and its axial dimer would suggest that these dyes are promising candidates for singlet fission, the was computed to have an unusual low-lying doubly excited state. We find results were affected by use imbalanced active space in multireference calculations not correct. Multistate complete-active-space second-order perturbation theory...
Partial atomic charges provide an intuitive and efficient way to describe the charge distribution resulting intermolecular electrostatic interactions in liquid water. Many models exist it is unclear which model provides best assignment of partial response local molecular environment. In this work, we systematically scrutinize various electronic structure methods (Mulliken, Natural Population Analysis, CHelpG, RESP, Hirshfeld, Iterative Bader) by evaluating their performance predicting dipole...
Rigid non-polarizable water models with fixed point charges have been widely employed in molecular dynamics (MD) simulations due to their efficiency and reasonable accuracy for the potential energy surface (PES). However, dipole moment (DMS) of is not necessarily well described by same charges, leading failure reproducing dipole-related properties. Here, we developed a machine-learning (ML) model trained against electronic structure data assign resulting DMS significantly improved...