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)

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)

Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential. - Marek Freindorf; Yihan Shao; Thomas R. Furlani; Jing Kong (J. Comput. Chem., 2005)

Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin. - Marek Freindorf; Yihan Shao; Jing Kong; Thomas R. Furlani (BIOCOMP, 2006)

Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations. - Marek Freindorf; Matthew D. Jones; Yihan Shao; Jing Kong; Thomas R. Furlani (BIBE, 2007)

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)

Effective fragment potential method in Q-CHEM: A guide for users and developers. - Debashree Ghosh; Dmytro Kosenkov; Vitalii Vanovschi; Joanna Flick; Ilya Kaliman; Yihan Shao; Andrew T. B. Gilbert; Anna I. Krylov; Lyudmila V. Slipchenko (J. Comput. Chem., 2013)

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. - Gerhard König; Frank C. Pickard IV; Jing Huang 004; Andrew C. Simmonett; Florentina Tofoleanu; Juyong Lee; Pavlo O. Dral; Samarjeet Prasad; Michael R. Jones; Yihan Shao; Walter Thiel; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. - Frank C. Pickard IV; Gerhard König; Florentina Tofoleanu; Juyong Lee; Andrew C. Simmonett; Yihan Shao; Jay W. Ponder; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. - Meiting Wang; Pengfei Li; Xiangyu Jia; Wei Liu; Yihan Shao; Wenxin Hu; Jun Zheng; Bernard R. Brooks; Ye Mei (J. Chem. Inf. Model., 2017)

Measurement Models For Sailboats Price vs. Features And Regional Areas. - Jiaqi Weng; Chunlin Feng; Yihan Shao (CoRR, 2023)

Do Neural Scaling Laws Exist on Graph Self-Supervised Learning? - Qian Ma 012; Haitao Mao; Jingzhe Liu; Zhehua Zhang; Chunlin Feng; Yu Song; Yihan Shao; Yao Ma 001 (LoG, 2024)

Training machine learning potentials for reactive systems: A Colab tutorial on basic models. - Xiao-Liang Pan; Ryan Snyder; Jia-Ning Wang; Chance Lander; Carly Wickizer; Richard Van; Andrew Chesney; Yuanfei Xue; Yuezhi Mao; Ye Mei; Jingzhi Pu; Yihan Shao (J. Comput. Chem., 2024)