The Journal of Chemical Physics 144, 134702 (2016) SupInfo

By Sheikha Lardhi, D. Noureldine, M. Harb, A. Ziani, L. Cavallo, K. Takanabe. 2016

287 citations recorded by the source corpus.

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The reaction coordinate mapping in quantum thermodynamics (2018, methodology): “Furthermore, dynamical and steady-state benchmarking of the reaction coordinate technique has demonstrated that it is extremely accurate in a number of situations of practical interest, in particular when non-Markovian and strong system-reservoir correlation effects become important [11, 36].”
Geometry of energy landscapes and the optimizability of deep neural networks (2018, methodology): “To measure basin volume at minima Wq, we consider the entropy S(Wq) = − log det(Hess(L(Wq))), with Hess being the Hessian matrix [23, 24, 30].”
Nuclear quantum effects enter the mainstream (2018, methodology): “While PIMD is now being frequently employed in studies of static properties, the extension of RPC to ab initio molecular dynamics[45, 47] has recently opened the door to the calculation of dynamical properties in condensed phase systems with the approximate CMD and RPMD approaches and their more rec”
Comparing molecules and solids across structural and alchemical space. (2015, methodology): “This idea typically relies on finding the best match between pairs of environments in the two configurations [22, 33, 36], and can also be traced back to methods developed to compare images based on the matching of local features [37].”