publication venue for
- Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities.. 30:361. 2024
- On the link between the reaction force constant and conceptual DFT.. 30:332. 2024
- Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness. 24:285. 2018
- Characterizing the sensitivity of bonds to the curvature of carbon nanotubes. 24:249. 2018
- SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders. 24:213. 2018
- Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods. 23:348. 2017
- Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study. 23:236. 2017
- Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase. 23:155. 2017
- Using the general-purpose reactivity indicator: challenging examples. 22:57. 2016
- In pursuit of negative Fukui functions: molecules with very small band gaps. 20:2162. 2014
- In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity. 19:2779-2783. 2013
- The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials. 19:2767-2771. 2013