Lugar de publicación
- Methyl formate synthesis via SNAcyl esterification on interstellar ice mantles. 31(3). 2025
- Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective. 30(8). 2024
- Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes. 30(11). 2024
- Theoretical study of glycine amino acid adsorption on graphene oxide. 26(2). 2020
- A DFT study of hydrogen and methane activation by B(C6F5)(3)/P(t-Bu)(3) and Al(C6F5)(3)/P(t-Bu)(3) frustrated Lewis pairs. 23(8). 2017
- A QM/MM study on the enzymatic inactivation of cefotaxime. 23(7):1-7. 2017
- Kudi: A free open-source python library for the analysis of properties along reaction paths. 22(5):1-5. 2016
- Reaction electronic flux and its role in DNA intramolecular proton transfers. 22(145):1-10. 2016
- On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interface. 20:2453-2459. 2014
- Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate. 19:3799-3803. 2013
- Density-Functional Study on the Equilibria in the ThDP Activation 2011
- Theoretical Calculation of Partition Coefficients of Dimethoxypyrimidinylsalicylic Acids. 16:1421-1425. 2010