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- Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes. 46(19). 2025
- IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. 42(6):458-464. 2021
- Electronic structure benchmark calculations of CO(2) fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. 41(24):2151-2157. 2020
- Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation. 41(29):2504-2526. 2020
- Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. 1-13. 2019
- Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. 39(22):1728-1737. 2018
- Theoretical Insights on the Inhibition Mechanism of a Class A Serine Hydrolase by Avibactam. 39(24):1943-1948. 2018
- Chemical potential and reaction electronic flux in symmetry controlled reactions. 37(19):1794-1800. 2016
- A QM/MM Study on the Reaction Pathway Leading to 2-Aceto-2-Hydroxybutyrate in the Catalytic Cycle of AHAS. 35:488-494. 2014
- A Semiempirical Approach to the Intra-Phycocyanin and Inter-Phycocyanin Fluorescence Resonance Energy-Transfer Pathways in Phycobilisomes. 28(7):1200-1207. 2007
- Quantum-Connectivity Descriptors in Modeling Solubility of Environmentally Important Organic Compounds. 25:1787-1796. 2004
- Quantum-Connectivity Descriptors in Modeling Solubility of Environmentally Important Organic Compounds. 25(14):1787-1796. 2004
- Prediction of Infinite Dilution Activity Coefficients of Chlorinated Organic Compounds in Aqueous Solution from Quantum-Chemical Descriptors. 22(15):1851-1856. 2001