Yihan Shao
Orcid: 0000-0001-9337-341X
According to our database1,
Yihan Shao
authored at least 13 papers
between 2000 and 2024.
Collaborative distances:
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Bibliography
2024
Training machine learning potentials for reactive systems: A Colab tutorial on basic models.
J. Comput. Chem., April, 2024
2023
2017
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.
J. Chem. Inf. Model., October, 2017
2016
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p<i>K</i> <sub>a</sub> corrections.
J. Comput. Aided Mol. Des., 2016
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., 2016
2013
J. Comput. Chem., 2013
2007
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity.
J. Comput. Chem., 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.
J. Comput. Chem., 2007
Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.
Proceedings of the 7th IEEE International Conference on Bioinformatics and Bioengineering, 2007
2006
Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin.
Proceedings of the 2006 International Conference on Bioinformatics & Computational Biology, 2006
2005
Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.
J. Comput. Chem., 2005
2003
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks.
J. Comput. Chem., 2003
2000
J. Comput. Chem., 2000