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2020 – today
- 2024
[j10]Xiaoliang Pan
, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao:
Training machine learning potentials for reactive systems: A Colab tutorial on basic models. J. Comput. Chem. 45(10): 638-647 (2024)- [i2]Qian Ma, Haitao Mao, Jingzhe Liu, Zhehua Zhang, Chunlin Feng, Yu Song, Yihan Shao, Yao Ma:
Do Neural Scaling Laws Exist on Graph Self-Supervised Learning? CoRR abs/2408.11243 (2024) - 2023
- [i1]Jiaqi Weng, Chunlin Feng, Yihan Shao:
Measurement Models For Sailboats Price vs. Features And Regional Areas. CoRR abs/2309.14994 (2023)
2010 – 2019
- 2017
- [j9]Meiting Wang, Pengfei Li, Xiangyu Jia, Wei Liu, Yihan Shao, Wenxin Hu, Jun Zheng, Bernard R. Brooks, Ye Mei:
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. J. Chem. Inf. Model. 57(10): 2476-2489 (2017) - 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)
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) - [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 - 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)
Coauthor Index
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