… theory predicts the vdW interaction energy to be proportional to R AB –6 (to leading order).
Only recently have more advanced theoretical models been developed which go beyond this …

… , we could use simulations in various health-related applications, such as the prediction of
biomolecular interaction networks in support of systems biology or the rapid design of new …

… FIgure 1 Mean absolute percent errors in the predicted binding energies of noncovalently
interacting dimers using various DFT methods for different types on interactions. The data and …

… local-scaling self-interaction correction 45 (LSIC) method for the prediction of dipoles and …
factor based on the local character of the charge density to scale down the energy densities of …

… , we believe that the stable performance for atomization energy is valid, because each
atom … to the electronic structure compared to the atomization energy. As a result, we need to …

… polarization underlying the electrostatic interactions. Here the … We validate PQEq by comparing
to QM interaction energy as … We find that PQEq predicts interaction energies in excellent …

… of many models, so we study the residual interaction of nuclei with A ≥ 100 based on BP …
We describe and predict residual interactions based on the descriptive and predictive …

… A molecule is broken down into these terms, and energy … sum of energies from each of the
terms gives the total energy of … our model can predict energies and potential energy surfaces …

… learning method based on graph networks to accurately predict solvation free energies of
small … , namely, message passing, interaction, and prediction, is able to predict solvation free …

… Our study places these earlier findings into context by describing DET interactions … from
both 1p and 2p interactions. κ is determined by the terms C mo , CT state energies E D + A – and …