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2018
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge
Journal of Computer-Aided Molecular Design
2016
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Journal of Chemical Theory and Computation
2016
Natural deep eutectic solvents: cytotoxic profile
SpringerPlus
2015
New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM
Acta Crystallographica Section D Biological Crystallography
2015
Analysis of Temperature and Alkyl Chain Length Impacts on the Morphological Peculiarities of Nonionic Surfactant Clusterization. A Quantum Chemical Approach
The Journal of Physical Chemistry C
2015
Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface
Colloid and Polymer Science
2014
Predicting the pKaand Stability of Organic Acids and Bases at an Oil–Water Interface
Langmuir
2014
First-Principles Prediction of Liquid/Liquid Interfacial Tension
Journal of Chemical Theory and Computation