Training machine learning potentials for reactive systems: A Colab tutorial on basic models.

Do Neural Scaling Laws Exist on Graph Self-Supervised Learning?

Measurement Models For Sailboats Price vs. Features And Regional Areas.

Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p<i>K</i> _a corrections.

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.

Effective fragment potential method in Q-CHEM: A guide for users and developers.

Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity.

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis.

Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks.

Q-Chem 2.0: a high-performance ab initio electronic structure program package.