Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys. 8 (27), 3172-3191, 2006 | 2591 | 2006 |

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 1717 | 2015 |

Q‐Chem 2.0: a high‐performance *ab initio* electronic structure program packageJ Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 647 | 2000 |

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals Y Shao, M Head-Gordon, AI Krylov The Journal of chemical physics 118 (11), 4807-4818, 2003 | 493 | 2003 |

Accelerating resolution-of-the-identity second-order Møller− Plesset quantum chemistry calculations with graphical processing units L Vogt, R Olivares-Amaya, S Kermes, Y Shao, C Amador-Bedolla, ... The Journal of Physical Chemistry A 112 (10), 2049-2057, 2008 | 149 | 2008 |

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks YA Bernard, Y Shao, AI Krylov The Journal of chemical physics 136 (20), 204103, 2012 | 141 | 2012 |

An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide … RA Distasio Jr, RP Steele, YM Rhee, Y Shao, M Head‐Gordon Journal of Computational Chemistry 28 (5), 839-856, 2007 | 131 | 2007 |

Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations RP Steele, RA DiStasio Jr, Y Shao, J Kong, M Head-Gordon The Journal of chemical physics 125 (7), 074108, 2006 | 108 | 2006 |

Improved Fermi operator expansion methods for fast electronic structure calculations WZ Liang, C Saravanan, Y Shao, R Baer, AT Bell, M Head-Gordon The Journal of chemical physics 119 (8), 4117-4125, 2003 | 92 | 2003 |

Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed precision matrix multiplication library R Olivares-Amaya, MA Watson, RG Edgar, L Vogt, Y Shao, ... Journal of chemical theory and computation 6 (1), 135-144, 2010 | 88 | 2010 |

Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G*/AMBER potential M Freindorf, Y Shao, TR Furlani, J Kong Journal of computational chemistry 26 (12), 1270-1278, 2005 | 85 | 2005 |

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods … E Epifanovsky, D Zuev, X Feng, K Khistyaev, Y Shao, AI Krylov The Journal of chemical physics 139 (13), 134105, 2013 | 84 | 2013 |

Efficient evaluation of the Coulomb force in density-functional theory calculations Y Shao, CA White, M Head-Gordon The Journal of Chemical Physics 114 (15), 6572-6577, 2001 | 84 | 2001 |

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks D Zuev, TC Jagau, KB Bravaya, E Epifanovsky, Y Shao, E Sundstrom, ... The Journal of chemical physics 141 (2), 024102, 2014 | 79 | 2014 |

Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives AMC Cristian, Y Shao, AI Krylov The Journal of Physical Chemistry A 108 (31), 6581-6588, 2004 | 71 | 2004 |

Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations Y Shao, C Saravanan, M Head-Gordon, CA White The Journal of chemical physics 118 (14), 6144-6151, 2003 | 71 | 2003 |

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom‐centered basis set using multiatom blocks C Saravanan, Y Shao, R Baer, PN Ross, M Head–Gordon Journal of computational chemistry 24 (5), 618-622, 2003 | 67 | 2003 |

Extension of the effective fragment potential method to macromolecules PK Gurunathan, A Acharya, D Ghosh, D Kosenkov, I Kaliman, Y Shao, ... The Journal of Physical Chemistry B 120 (27), 6562-6574, 2016 | 62 | 2016 |

Fast evaluation of scaled opposite spin second‐order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity Y Jung, Y Shao, M Head‐Gordon Journal of computational chemistry 28 (12), 1953-1964, 2007 | 62 | 2007 |

An improved J matrix engine for density functional theory calculations Y Shao, M Head-Gordon Chemical Physics Letters 323 (5-6), 425-433, 2000 | 62 | 2000 |