Publications
20.
Second-Order Active-Space Embedding Theory
Nan He, Chenyang Li, and Francesco A. Evangelista*
J. Chem. Theory Comput. 2022, accepted.
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