1. Yuan Kai, Zhou Shuai, Li Ning, Li Tianyan, Ding Bowen*, Guo Danhuai *, Ma Yingjin*

Coded Quantum Chemical Calculations with Improved Machine-Learning Models.

Journal of Computational Chemistry (invited), in revision

2.  李宁，徐丽娜，方国勇*，马英晋*

    编码分布式计算在量子化学中的探索与实践，化学学报，2024，已接收。

3.   Liang Wenhao, Jin Runfeng, Ma Yingjin *, Jin Zhong *

   Efficient Computing for Reduced Density Matrices on GPUs, HPCC 2023: International Conference on High Performance Computing and Communications, accepted.

4.   Ma Yingjin*; Li ZhiYing; Chen Xin; Ding Bowen; Li Ning; Lu Teng; Zhang Baohua; Suo BingBing*; Jin Zhong*;

Machine-learning assisted scheduling optimization and its application in quantum chemical calculations, Journal of Computational Chemistry, 2023, 44, 1174

5.  Ma Shuo, Ma Yingjin*, Zhang Baohua, Tian Yingqi, Jin Zhong*

Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics, ACS Omega, 2021, 6(3): 2001-2024

6.  Ma Yingjin*;

Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces, Physical Chemistry Chemical Physics, 2020, 22(9): 4957-4966

7.  Qu Zexing*, Ma Yingjin*

Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations, Journal of Chemical Theory and Computation, 2020, 16(8): 4912-4922

8.  Wang Ting, Ma Yingjin*, Zhao Lian, Jiang Jinrong*;

Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the Charm++ framework, Journal of Computational Chemistry, 2020, 41(32): 2707-2721

9.  Song Yinxuan, Cheng Yifan, Ma Yingjin*, Ma Haibo*

Multi-reference Epstein-Nesbet perturbation theory with density-matrix renormalization group reference wavefunction, Electronic Structure, 2020, 2(1)：0-014002.

10.   马英晋，张坦，何连花*，金钟;

第一性原理软件北京原子技术模拟工具包的重构进展，物理学报，2020，69(4), 043101

11.   Freitag Leon, Ma Yingjin; Baiardi Alberto, Knecht Stefan, Reiher Markus;

Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method, Journal of Chemical Theory and Computation, 2019, 15(12): 6724-6737

12. Galván, Ignacio Fdez; Vacher, Morgane; Alavi, Ali; Angeli, Celestino; Aquilante, Francesco; Autschbach, Jochen; Bao, Jie J.; Bokarev, Sergey I.; Bogdanov, Nikolay A.; Carlson, Rebecca K.; Chibotaru, Liviu F.; Creutzberg, Joel; Dattani, Nike; Delcey, Mickaël G.; Dong, Sijia S.; Dreuw, Andreas; Freitag, Leon; Frutos, Luis Manuel; Gagliardi, Laura; Gendron, Frédéric; Giussani, Angelo; González, Leticia; Grell, Gilbert; Guo, Meiyuan; Hoyer, Chad E.; Johansson, Marcus; Keller, Sebastian; Knecht, Stefan; Kovačević, Goran; Källman, Erik; Manni, Giovanni Li; Lundberg, Marcus; Ma, Yingjin; Mai, Sebastian; Malhado, João Pedro; Malmqvist, Per Åke; Marquetand, Philipp; Mewes, Stefanie A.; Norell, Jesper; Olivucci, Massimo; Oppel, Markus; Phung, Quan Manh; Pierloot, Kristine; Plasser, Felix; Reiher, Markus; Sand, Andrew M.; Schapiro, Igor; Sharma, Prachi Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur,; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Weser, Oskar; Wesołowski, Tomasz A.; Widmark, Per-Olof; Wouters, Sebastian; Zech, Alexander; Zobel, J. Patrick; and Lindh, Roland *

OpenMolcas: From Source Code to Insight, Journal of Chemical Theory and Computation, 15(11), 5925-5964 (2019)

13. Ma Yingjin*, Knecht Stefan*, Keller Sebastian, Reiher Markus*;

Second-Order Self-Consistent-Field Density-Matrix Renormalization Group, Journal of Chemical Theory and Computation, 2017, 13(6): 2533-2549

14. Luo Zhen; Ma Yingjin*, Liu Chungen*, Ma Haibo*;

Efficient reconstruction of CASCI-type wave functions for a DMRG state using quantum information theory and genetic algorithm, Journal of Chemical Theory and Computation, 2017, 13, 4699-4710