| 1 |
Discrete Solvent Reaction Field Calculations for One- and Two-Photon Absorptions of Solution-Phase Dimethylaminonitrostilbene Molecule
Lu SI
Journal of Physical Chemistry A, 123(25), 5334, 2019 |
| 2 |
Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the chi((1)) and chi((2)) of organic molecular crystals
Lu SI
Chemical Physics Letters, 691, 8, 2018 |
| 3 |
Calculations of Electronic Excitation Energies and Excess Electric Dipole Moments of Solvated p-Nitroaniline with the EOM-CCSD-PCM Method
Lu SI, Gao LT
Journal of Physical Chemistry A, 122(29), 6062, 2018 |
| 4 |
Computational investigation of first hyperpolarizability in substituted hydrazones
Lu SI
Chemical Physics Letters, 581, 42, 2013 |
| 5 |
The K-band lambda(max) values of the ultraviolet-visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach
Lu SI
Chemical Physics Letters, 494(4-6), 198, 2010 |
| 6 |
Random walks based approach to study on molecular structures and torsional barrier heights of hydrogen peroxide
Lu SI
Chemical Physics Letters, 394(4-6), 271, 2004 |
| 7 |
A diffusion quantum Monte Carlo study of geometries and harmonic frequencies of molecules
Lu SI
Journal of Chemical Physics, 120(1), 14, 2004 |
| 8 |
Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules
Lu SI
Journal of Chemical Physics, 120(7), 3185, 2004 |
| 9 |
Diffusion quantum Monte Carlo for equilibrium structures and harmonic frequencies of ethane and ozone molecules
Lu SI
Journal of Chemical Physics, 120(22), 10423, 2004 |
| 10 |
The accuracy of diffusion quantum Monte Carlo simulations in the determination of molecular equilibrium structures
Lu SI
Journal of Chemical Physics, 121(21), 10365, 2004 |
