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Journal Articles
- 2016
[j8]Gerhard König
, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks:
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. J. Comput. Aided Mol. Des. 30(11): 989-1006 (2016)- [j7]Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks:
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. J. Comput. Aided Mol. Des. 30(11): 1087-1100 (2016) - 2013
- [j6]Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Joanna Flick, Ilya Kaliman, Yihan Shao, Andrew T. B. Gilbert, Anna I. Krylov, Lyudmila V. Slipchenko:
Effective fragment potential method in Q-CHEM: A guide for users and developers. J. Comput. Chem. 34(12): 1060-1070 (2013) - 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) - 2005
- [j3]Marek Freindorf, Yihan Shao, Thomas R. Furlani, Jing Kong:
Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential. J. Comput. Chem. 26(12): 1270-1278 (2005) - 2003
- [j2]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) - 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)
Conference and Workshop Papers
- 2007
- [c2]Marek Freindorf, Matthew D. Jones, Yihan Shao, Jing Kong, Thomas R. Furlani:
Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations. BIBE 2007: 614-619 - 2006
- [c1]Marek Freindorf, Yihan Shao, Jing Kong, Thomas R. Furlani:
Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin. BIOCOMP 2006: 391-398
Coauthor Index
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