Zhendong Li
TitleCited byYear
PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018
1522018
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
GKL Chan, A Keselman, N Nakatani, Z Li, SR White
The Journal of chemical physics 145 (1), 014102, 2016
782016
On the spin separation of algebraic two-component relativistic Hamiltonians
Z Li, Y Xiao, W Liu
The Journal of chemical physics 137 (15), 154114, 2012
622012
Combining spin-adapted open-shell TD-DFT with spin–orbit coupling
Z Li, B Suo, Y Zhang, Y Xiao, W Liu
Molecular Physics 111 (24), 3741-3755, 2013
592013
Theoretical and numerical assessments of spin-flip time-dependent density functional theory
Z Li, W Liu
The Journal of chemical physics 136 (2), 024107, 2012
582012
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory
Z Li, W Liu
The Journal of chemical physics 133 (6), 064106, 2010
562010
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
Z Li, W Liu, Y Zhang, B Suo
The Journal of chemical physics 134 (13), 134101, 2011
532011
Acetonitrile-vapor-induced color and luminescence changes in a cyclometalated heteroleptic iridium complex
Z Liu, Z Bian, J Bian, Z Li, D Nie, C Huang
Inorganic chemistry 47 (18), 8025-8030, 2008
532008
Linear-scaling time-dependent density functional theory based on the idea of “from fragments to molecule”
F Wu, W Liu, Y Zhang, Z Li
Journal of Chemical Theory and Computation 7 (11), 3643-3660, 2011
482011
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels
Z Li, W Liu
The Journal of chemical physics 141 (1), 014110, 2014
432014
Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation
Z Li, W Liu
The Journal of chemical physics 135 (19), 194106, 2011
422011
Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer
D Fan, Y Yi, Z Li, W Liu, Q Peng, Z Shuai
The Journal of Physical Chemistry A 119 (21), 5233-5240, 2014
392014
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
Z Li, B Suo, W Liu
The Journal of chemical physics 141 (24), 244105, 2014
362014
Isomeric Effect on Microscale Self‐Assembly: Interplay between Molecular Property and Solvent Polarity in the Formation of 1 D n‐Type Microbelts
JY Wang, J Yan, Z Li, JM Han, Y Ma, J Bian, J Pei
Chemistry–A European Journal 14 (26), 7760-7764, 2008
282008
Relativistic explicit correlation: Coalescence conditions and practical suggestions
Z Li, S Shao, W Liu
The Journal of chemical physics 136 (14), 144117, 2012
272012
On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties
Z Li, Y Xiao, W Liu
The Journal of chemical physics 141 (5), 054111, 2014
262014
Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.
Z Li, W Liu
Journal of chemical theory and computation 12 (6), 2517, 2016
22*2016
Localization of Molecular Orbitals: From Fragments to Molecule
Z Li, H Li, B Suo, W Liu
Accounts of chemical research 47 (9), 2758-2767, 2014
222014
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions
Z Li, W Liu
Journal of chemical theory and computation 12 (1), 238-260, 2015
192015
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light …
Z Cao, Z Li, F Wang, W Liu
Physical Chemistry Chemical Physics 19 (5), 3713-3721, 2017
162017
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Articles 1–20