Dr. Paulechka received his M.S. in chemistry (2000) and Ph.D. in physical chemistry (2004) from Belarusian State University. He was a guest researcher at NIST in 2009, 2011, and 2012 and finally joined NIST in 2014 as a research associate. Having a solid background in calorimetry, vapor pressure measurements and associated fields, he is focused on expert evaluation of thermodynamic data. Currently, Dr. Paulechka’s research area includes development of methods for large-scale accurate predictions of thermodynamic properties based on molecular modeling and simulation, including high-level quantum-chemical calculations. Dr. Paulechka has authored more than 60 papers with the total number of citations exceeding 2000. He is also an Associate Editor of the Journal of Chemical and Engineering Data.
Google Scholar Citation Page: https://scholar.google.com/citations?user=tu6QeBUAAAAJ&hl=en
Thermodynamics of solutions
Dr. Paulechka played a leading role in re-parameterizaton of COSMO-SAC model with use of the critically evaluated data generated by the NIST ThermoData Engine for thermodynamic properties of binary solutions. The σ-profile library containing about 1000 individual compounds was created. This implementation called NIST-COSMO-SAC used temperature-dependent σ profiles including contributions of multiple conformers of a molecule. The H-bonding σ profiles were split into OH and non-OH parts to provide better flexibility in description of various H-bonding systems. NIST-COSMO-SAC model has demonstrated its good performance for the liquid-liquid equilibria of the mixtures relevant to catalytic fast pyrolysis of biomass.
Prediction of enthalpies of formation
Dr. Paulechka, together with Dr. Andrei Kazakov, have developed an accurate and cost-efficient methodology for the estimation of the enthalpies of formation for closed-shell compounds composed of C, H, O, and N atoms validated against critically-evaluated experimental data. The computational efficiency is achieved through the use of the Resolution-of-Identity (RI) and Domain-Based Local Pair-Natural Orbital Coupled Cluster (DLPNO-CCSD(T)) approximations. The standard uncertainty for the proposed methodology for organic compounds is competitive with those of typical calorimetric measurements.
International Association on Chemical Thermodynamics Doctorate Award, 2006