The tsscds method, recently developed in our group, discovers chemical reaction
mechanisms with minimal human intervention. It employs accelerated molecular dynamics …

AutoMeKin2021 is an updated version of tsscds2018, a program for the automated
discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features …

A novel computational method is proposed in this work for use in discovering reaction
mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method …

The level of detail attained in the computational description of reaction mechanisms can be
vastly improved through tools for automated chemical space exploration, particularly for …

A new software, called tsscds2018, has been developed to discover reaction mechanisms
and solve the kinetics in a fully automated fashion. The program employs algorithms based …

The rare event acceleration method “Boxed Molecular Dynamics in Energy space”(BXDE) is
interfaced in the present work with the automated reaction discovery method AutoMeKin. To …

We present a generalization of the transition state search using chemical dynamics
simulations (TSSCDS) methodology (discussed in a previous study) which allows the …

UV photodissociation of benzoyl chloride, Ph–CO–Cl, is associated with the loss of a
chlorine atom. Here we excite benzoyl chloride to the S1, S2, and S3 excited states at 237 …

In this paper, we report how graph theory can be used to analyze an ensemble of
independent molecular trajectories, which can react during the simulation time-length, and …

The simplest α, β-unsaturated sulfinyl radical CH2C (H) SO˙ has been generated in the gas
phase by high-vacuum flash pyrolysis (HVFP) of sulfoxide CH2C (H) S (O) CF3 at ca. 800° …