1. Latest
- Automatic determination of the non-covalent stable conformations of the NO2-pyrene cluster in full dimensionality $\scriptstyle{(81\mathrm{D})}$ using the vdW-TSSCDS approach
CHEMPHYSCHEM, 2024, e202301001
- Effect of temperature in the gas-phase reaction of CH3CN with OH radicals: Experimental $\scriptstyle{(T=11.7-177.5\mathrm{K})}$ and computational $\scriptstyle{(T=10-400\mathrm{K})}$ kinetic study
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26, 3632
- Exploring unimolecular rections in disilanol and ethanol: Insights and challenges
THEORETICAL CHEMISTRY ACCOUNTS, 2023, 142, 124
- New prebiotic molecules in the interstellar medium form the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25, 22840
- Gas-Phase formation of glycolonitrile in the interstellar medium
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2023, 25, 20988
2. Most relevant
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An automated method to find transition states using chemical dynamics simulations
JOURNAL OF COMPUTATIONAL CHEMISTRY 2015, 36, 222 -
An automated method transition state search using classical trajectories initialized at multiple minima
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2015, 17, 14921 -
AutoMekin2021: An open-source program for automated reaction discovery
JOURNAL OF COMPUTATIONAL CHEMISTRY 2021, 42, 2036
3. Complete list
The complete list of publications is available here:
