Publications

• T. Spyriouni, G. C. Boulougouris, and D. N. Theodorou; Prediction of Sorption of CO2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme;  Macromolecules 2009 
• Y. Zhao, M.M. Mautner and C. Gonzalez; Ionic Hydrogen-Bond Networks and Ion Solvation. 1. An Efficient Monte Carlo/Quantum Mechanical Method for Structural Search and Energy Computations: Ammonium/Water. J. Phys. Chem. A, 2009, 113 (12), pp 2967–2974

• D. G. Tsalikis, N. Lempesis, G. C. Boulougouris and D. N. Theodorou; On the Role of Inherent Structures in Glass-Forming Materials: I. The Vitrification Process; J. Phys. Chem. B, 112, 34, 10619-10627 (2008), 10.1021/jp801296k
• D. G. Tsalikis, N. Lempesis, G. C. Boulougouris, and D. N. Theodorou; On the Role of Inherent Structures in Glass-forming Materials: II. Reconstruction of the Mean Square Displacement by Rigorous Lifting of the Inherent Structure Dynamics;  J. Phys. Chem. B, 112, 34, 10628-10637 (2008) 10.1021/jp8013223

• J. Ramos, L. D. Peristeras D. N. Theodorou; Monte Carlo Simulation of Short Chain Branched Polyolefins in the Molten State; Macromolecules, 40 (26), 9640 -9650, 2007.

• X. Krokidis, J.W. Andzelm, N. Gorind and V.Milman; Quantum technology in catalysis, Applied catalysis. A, 280 (2005)

• J.-R. Hill, C. M. Freeman, and M. H. Rossouw Understanding γ-MnO2 by Molecular Modeling, J. Solid State Chem., 177 (2004), 165 - 175
• J.-R. Hill and J. Plank; Retardation of Setting of Plaster of Paris by Organic Acids: Understanding the Mechanism through Molecular Modeling; J. Comp. Chem., 25 (2004), 1438-1448
• J.-R. Hill, L. Subramanian, and A. Maiti Molecular Modeling Techniques in Materials Science CRC Press, Taylor & Francis Group, Boca Raton, 2005, ISBN 0-8247-2419-4