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Publications by Pavlo O. Dral
On the Feasibility of Reactions Through the Fullerene Wall: A Theoretical Study of NHx@C60
Physical Chemistry Chemical Physics
Theoretical Chemistry
Astronomy
Physics
Physical
Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation
Journal of Computational Chemistry
Computational Mathematics
Chemistry
Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: An Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
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