Publications
26.
Forte : A suite of advanced multireference quantum chemistry methods
Francesco A. Evangelista*, Chenyang Li, Prakash Verma, Kevin P. Hannon, Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, Shuhe Wang, Nan He, Nicholas H. Stair, Meng Huang, Renke Huang, Jonathon P. Misiewicz, Shuhang Li, Kevin Marin, Zijun Zhao, and Lori A. Burns
J. Chem. Phys. 2024, 161, 062502.
DOI: 10.1063/5.0216512
25.
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group
Chenyang Li*, Shuxian Mao, Renke Huang, and Francesco A. Evangelista
J. Chem. Theory Comput. 2024, 20, 4170-4181.
DOI: 10.1021/acs.jctc.4c00152
24.
N-Heterocyclic carbene-catalyzed enantioselective synthesis of planar-chiral cyclophanes via dynamic kinetic resolution
Jiayan Li, Ziyang Dong, Yang Chen, Zhanhui Yang, Xinen Yan, Meng Wang, Chenyang Li*, and Changgui Zhao*
Nat. Commun. 2024, 15, 2338.
DOI: 10.1038/s41467-024-46376-8
23.
N-Heterocyclic Carbene-Catalyzed Highly Enantioselective Macrolactonization to Access Planar-Chiral Macrocycles
Jiaming Wang, Meng Wang, Yilu Wen, Teng Peng, Chenyang Li*, and Changgui Zhao*
Org. Lett. 2024, 26, 1040-1045.
DOI: 10.1021/acs.orglett.3c04200
22.
Assessment of State-Averaged Driven Similarity Renormalization Group on Vertical Excitation Energies: Optimal Flow Parameters and Applications to Nucleobases
Meng Wang, Wei-Hai Fang, and Chenyang Li*
J. Chem. Theory Comput. 2023, 19, 122-136.
DOI: 10.1021/acs.jctc.2c00966
21.
Leveraging Small-Scale Quantum Computers with Unitarily Downfolded Hamiltonians
Renke Huang, Chenyang Li, and Francesco A. Evangelista*
PRX Quantum 2023, 4, 020313.
DOI: 10.1103/PRXQuantum.4.020313
20.
Second-Order Active-Space Embedding Theory
Nan He, Chenyang Li, and Francesco A. Evangelista*
J. Chem. Theory Comput. 2022, 18, 1527-1541.
DOI: 10.1021/acs.jctc.1c01099
19.
Analytic Energy Gradients for the Driven Similarity Renormalization Group Multireference Second-Order Perturbation Theory
Shuhe Wang*, Chenyang Li*, and Francesco A. Evangelista*
J. Chem. Theory Comput. 2021, 17, 7666-7681.
DOI: 10.1021/acs.jctc.1c00980
18.
Theoretical Calculation of Core-Excited States Along Dissociative Pathways Beyond Second-order Perturbation Theory
Meng Huang, Chenyang Li, and Francesco A. Evangelista*
J. Chem. Theory Comput. 2022, 18, 219-233.
DOI: 10.1021/acs.jctc.1c00884
17.
Spin-free implementation of the multireference driven similarity renormalization group: A benchmark study of open-shell diatomic molecules and spin-crossover energetics
Chenyang Li* and Francesco A. Evangelista
J. Chem. Phys. 2021, 155, 114111.
DOI: 10.1063/5.0059362
16.
Tuning the Quantum Dot (QD) / Mediator Interface for Optimal Efficiency of QD-Sensitized Near-Infrared-to-Visible Photon Upconversion Systems
Zihao Xu, Zhiyuan Huang, Chenyang Li*, Tingting Huang, Francesco A. Evangelista, Ming L. Tang*, and Tianquan Lian*
ACS Appl. Mater. Interfaces. 2020, 12, 36558–36567.
DOI: 10.1021/acsami.0c10269
15.
Connected three-body terms in the single-reference unitary many-body theories: Iterative and perturbative approximations
Chenyang Li* and Francesco A. Evangelista
J. Chem. Phys. 2020, 152, 234116.
DOI: 10.1063/5.0008353
14.
Analytic gradients for single-reference driven similarity renormalization group second-order perturbation theory
Shuhe Wang, Chenyang Li*, and Francesco A. Evangelista
J. Chem. Phys. 2019, 151, 044118.
DOI: 10.1063/1.5100175
13.
Towards Efficient Multireference Driven Similarity Renormalization Group Theory: Sequential Transformation Approach, Density Fitting and Non-Interacting Virtual Orbital Approximation
Tianyuan Zhang*, Chenyang Li*, and Francesco A. Evangelista*
J. Chem. Theory Comput. 2019, 15, 4399–4414.
DOI: 10.1021/acs.jctc.9b00353
12.
Dynamically weighted multireference perturbation theory: Combining the advantages of state-specific and multi-state theories
Chenyang Li*, Roland Lindh*, and Francesco A. Evangelista*
J. Chem. Phys. 2019, 150, 144107.
DOI: 10.1063/1.5088120
11.
Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group
Chenyang Li* and Francesco A. Evangelista*
Annu. Rev. Phys. Chem. 2019, 70, 245–273.
DOI: 10.1146/annurev-physchem-042018-052416
10.
A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes
Jeffrey B. Schriber, Kevin P. Hannon, Chenyang Li, and Francesco A. Evangelista*
J. Chem. Theory Comput. 2018, 14, 6295–6305.
DOI: 10.1021/acs.jctc.8b00877
9.
Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure and Excited State Dynamics
Yiming Huang, Zihao Xu, Shijian Jin, Chenyang Li, Kurt Warncke, Francesco A. Evangelista*, Tianquan Lian*, and Eilaf Egap*
Chem. Mater. 2018, 30, 7840–7851.
DOI: 10.1021/acs.chemmater.8b03366
8.
Driven similarity renormalization group for excited states: A state-averaged perturbation theory
Chenyang Li* and Francesco A. Evangelista*
J. Chem. Phys. 2018, 148, 124106.
DOI: 10.1063/1.5019793
7.
A low-cost approach to electronic excitation energies based on the driven similarity renormalization group
Chenyang Li, Prakash Verma, Kevin P. Hannon and Francesco A. Evangelista*
J. Chem. Phys. 2017, 147, 074107.
DOI: 10.1063/1.4997480
6.
Driven similarity renormalization group: Third-order multireference perturbation theory
Chenyang Li* and Francesco A. Evangelista*
J. Chem. Phys. 2017, 146, 124132.
DOI: 10.1063/1.4979016
[Erratum]
5.
An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory
Kevin P. Hannon, Chenyang Li, and Francesco A. Evangelista*
J. Chem. Phys. 2016, 144, 204111.
DOI: 10.1063/1.4951684
4.
Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators
Chenyang Li and Francesco A. Evangelista*
J. Chem. Phys. 2016, 144, 164114.
DOI: 10.1063/1.4947218
[Erratum]
3.
Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
Chenyang Li and Francesco A. Evangelista*
J. Chem. Theory Comput. 2015, 11, 2097–2108.
DOI: 10.1021/acs.jctc.5b00134
2.
The Intricate Internal Rotation Surface and Fundamental Infrared Transitions of n-Propyl Radical
Chenyang Li, Jay Agarwal, Chia-Hua Wu, Wesley D. Allen, and Henry F. Schaefer*
J. Phys. Chem. B 2015, 119, 728–735.
DOI: 10.1021/jp504764t
1.
The Remarkable [ReH9]2– Dianion: Molecular Structure and Vibrational Frequencies
Chenyang Li, Jay Agarwal, and Henry F. Schaefer*
J. Phys. Chem. B 2014, 118, 6482–6490.
DOI: 10.1021/jp412003s