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2020 – today
- 2024
[j6]Siyavash Moradi
, Rebecca Tomann, Josie Hendrix, Martin Head-Gordon, Christopher J. Stein:
Spin parameter optimization for spin-polarized extended tight-binding methods. J. Comput. Chem. 45(32): 2786-2792 (2024)- 2021
- [c2]Ryan Mohr, Allan M. Avila, Soham Ghosh, Ananta Bhattarai, Muqiao Yang, Xintian Feng, Martin Head-Gordon, Ruslan Salakhutdinov, Maria Fonoberova, Igor Mezic:
Combining Programmable Potentials and Neural Networks for Materials Problems. AAAI Spring Symposium: MLPS 2021
2000 – 2009
- 2007
- [j5]Robert A. Distasio Jr., Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon:
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis. J. Comput. Chem. 28(5): 839-856 (2007) - [j4]Yousung Jung, Yihan Shao, Martin Head-Gordon:
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. J. Comput. Chem. 28(12): 1953-1964 (2007) - 2003
- [j3]Chandra Saravanan, Yihan Shao, Roi Baer, Philip N. Ross, Martin Head-Gordon:
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. J. Comput. Chem. 24(5): 618-622 (2003) - [c1]Martin Head-Gordon, Troy A. Van Voorhis, Gregory J. O. Beran, Barry Dunietz:
Local Correlation Models. International Conference on Computational Science 2003: 96-102 - 2000
- [j2]Michael S. Lee, Martin Head-Gordon:
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. Comput. Chem. 24(3-4): 295-301 (2000) - [j1]Jing Kong, Christopher A. White, Anna I. Krylov, 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, Gary S. Kedziora, Vitaly A. Rassolov, David R. Maurice, Nikhil Nair, Yihan Shao, Nicholas A. Besley, Paul E. Maslen, Jeremy P. Dombroski, Holger Daschel, Weimin Zhang, Prakashan P. Korambath, Jon Baker, Edward F. C. Byrd, Troy A. Van Voorhis, Manabu Oumi, So Hirata, Chao-Ping Hsu, Naoto Ishikawa, Jan Florián, Arieh Warshel, Benny G. Johnson, Peter M. W. Gill, Martin Head-Gordon, John A. Pople:
Q-Chem 2.0: a high-performance ab initio electronic structure program package. J. Comput. Chem. 21(16): 1532-1548 (2000)
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