Publications List




2017

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Thermochemistry of 4-HOC6H4COR (R = H, CH3, C2H5, n-C3H7, n-C4H9, n-C5H11, and n-C6H13) compounds

J. Chem. Thermodyn. 2017, 104, 281-287.

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A New Polymorph of 4'-Hydroxyvalerophenone Revealed by Thermoanalytical and X-ray Diffraction Studies

 

Eur. Phys. J. 2017, 226, 849-855.

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ForConX: A Forcefield Conversion Tool Based on XML

 

J. Comp. Chem. 2017, 38, 629-638.

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AGGREGATES: Finding Structures in Simulation Results of Solutions

 

J. Comp. Chem. 2017, 38, 753-765.

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Polymorphic Phase Transition in 4'-Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier and the Relative Stability of Z' = 1 and Z' = 2 Forms

Cryst. Growth Des. 2017, 17, 1918-1932.

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Structure–Property Relationships in Protic Ionic Liquids: a Thermochemical Study

 

Phys. Chem. Chem. Phys. 2017, 19, 19928-19936.

 

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Structure–Property Relationships in Protic Ionic Liquids: a Study of Solvent–Solvent and Solvent–Solute Interactions

Phys. Chem. Chem. Phys. 2017, 19, 28133-28138.

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Ionic Liquids with Anions Based on Fluorosulfonyl Derivatives: from Asymmetrical Substitutions to a Consistent Force Field Model

Phys. Chem. Chem. Phys. 2017, 19, 29617-29624.

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Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives

J. Chem. Theory Comput. 2017, 13, 6167-6176.

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