104 citations · 132 across the 2 of their papers we have counts for
7 papers
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…
ChemDyME: Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations
Robin J. Shannon, Emilio Martinez Nunez, Dmitrii V. Shalashilin +1
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become…
Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation
Darya Shchepanovska, Robin J. Shannon, Basile F. E. Curchod +1
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables…
Enhancing automated reaction discovery with boxed molecular dynamics in energy space
Rafael A. Jara-Toro, Gustavo A. Pino, David R. Glowacki +2
The rare event acceleration method BXDE is interfaced in the present work with the automated reaction discovery method AutoMeKin. To test the efficiency of the combined AutoMeKin-B…
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
Michael O'Connor, Simon J. Bennie, Helen M. Deeks +7
As molecular scientists have made progress in their ability to engineer nano-scale molecular structure, we are facing new challenges in our ability to engineer molecular dynamics (…
Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space
Robin J Shannon, Silvia Amabilino, Mike OConnor +2
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long times…