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 | 148 | 2018 |

*N*-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer …S Guo, MA Watson, W Hu, Q Sun, GKL Chan Journal of chemical theory and computation 12 (4), 1583-1591, 2016 | 91 | 2016 |

Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods M Motta, DM Ceperley, GKL Chan, JA Gomez, E Gull, S Guo, ... Physical Review X 7 (3), 031059, 2017 | 66 | 2017 |

Coordination-induced weakening of ammonia, water, and hydrazine X–H bonds in a molybdenum complex MJ Bezdek, S Guo, PJ Chirik Science 354 (6313), 730-733, 2016 | 54 | 2016 |

Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations N Nakatani, S Guo The Journal of Chemical Physics 146 (9), 094102, 2017 | 31 | 2017 |

Terpyridine molybdenum dinitrogen chemistry: synthesis of dinitrogen complexes that vary by five oxidation states MJ Bezdek, S Guo, PJ Chirik Inorganic chemistry 55 (6), 3117-3127, 2016 | 29 | 2016 |

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions M Roemelt, S Guo, GKL Chan The Journal of chemical physics 144 (20), 204113, 2016 | 28 | 2016 |

Combining internally contracted states and matrix product states to perform multireference perturbation theory S Sharma, G Knizia, S Guo, A Alavi Journal of chemical theory and computation 13 (2), 488-498, 2017 | 25 | 2017 |

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States T Yanai, M Saitow, XG Xiong, J Chalupský, Y Kurashige, S Guo, ... Journal of chemical theory and computation 13 (10), 4829-4840, 2017 | 20 | 2017 |

Time-dependent *N*-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium …AY Sokolov, S Guo, E Ronca, GKL Chan The Journal of chemical physics 146 (24), 244102, 2017 | 19 | 2017 |

The python-based simulations of chemistry framework (PySCF) Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, J McClain, ... arXiv preprint arXiv:1701.08223, 2017 | 18 | 2017 |

A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces S Guo, Z Li, GKL Chan Journal of chemical theory and computation 14 (8), 4063-4071, 2018 | 10 | 2018 |

Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1340 (2018) Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... | 10 | |

Wiley Interdiscip. Rev.: Comput. Mol. Sci. 8, e1340 (2017) Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... | 8 | |

Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces S Guo, Z Li, GKL Chan The Journal of chemical physics 148 (22), 221104, 2018 | 6 | 2018 |

The Python-based Simulations of Chemistry Framework (PySCF), 2017 Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, J McClain, ... arXiv preprint arXiv:1701.08223, 0 | 6 | |

The electronic landscape of the P-cluster of nitrogenase Z Li, S Guo, Q Sun, GK Chan arXiv preprint arXiv:1810.10196, 2018 | 2 | 2018 |

An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces S Guo, Z Li, GK Chan arXiv preprint arXiv:1803.09943, 2018 | 2 | 2018 |

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations Z Li, S Guo, Q Sun, GKL Chan Nature Chemistry 11 (11), 1026-1033, 2019 | 1 | 2019 |

Direct comparison of many-body methods for realistic electronic Hamiltonians KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, ... arXiv preprint arXiv:1910.00045, 2019 | | 2019 |