Absolute and Relative Energies From Polarized Atomic Orbital Self-consistent Field Calculations and a Second Order Correction.: Convergence with Size and Composition of the Secondary Basis. - Michael S. Lee; Martin Head-Gordon (Comput. Chem., 2000)

Q-Chem 2.0: a high-performance ab initio electronic structure program package. - Jing Kong; Christopher A. White; Anna I. Krylov; C. David Sherrill; Ross D. Adamson; Thomas R. Furlani; Michael S. Lee; Aaron M. Lee; Steven R. Gwaltney; Terry R. Adams; Christian Ochsenfeld; Andrew T. B. Gilbert; et al. (J. Comput. Chem., 2000)

Local Correlation Models. - Martin Head-Gordon; Troy A. Van Voorhis; Gregory J. O. Beran; Barry Dunietz (International Conference on Computational Science, 2003)

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. - Chandra Saravanan; Yihan Shao; Roi Baer; Philip N. Ross; Martin Head-Gordon (J. Comput. Chem., 2003)

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis. - Robert A. Distasio Jr.; Ryan P. Steele; Young Min Rhee; Yihan Shao; Martin Head-Gordon (J. Comput. Chem., 2007)

Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. - Yousung Jung; Yihan Shao; Martin Head-Gordon (J. Comput. Chem., 2007)

Combining Programmable Potentials and Neural Networks for Materials Problems. - Ryan Mohr; Allan M. Avila; Soham Ghosh; Ananta Bhattarai; Muqiao Yang; Xintian Feng; Martin Head-Gordon; Ruslan Salakhutdinov; Maria Fonoberova; Igor Mezic (AAAI Spring Symposium: MLPS, 2021)

Spin parameter optimization for spin-polarized extended tight-binding methods. - Siyavash Moradi; Rebecca Tomann; Josie Hendrix; Martin Head-Gordon; Christopher J. Stein (J. Comput. Chem., 2024)