2 papers
physics.chem-ph2021
AutoMeKin2021: An open-source program for automated reaction discovery
Emilio Martínez-Núñez, George L. Barnes, David R. Glowacki +8
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922-1930). This release features a numb…
physics.chem-ph2018
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDH
Frank Otto, Ying-Chih Chiang, Daniel Peláez
Quantum molecular dynamics simulations with MCTDH or ML-MCTDH perform best if the potential energy surface (PES) has a sum-of-products (SOP) or multi-layer operator (MLOp) structur…