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Quantum Chemistry Calculations
Few representative publications: 1) G.D. Smith and O. Borodin, “Quantum-chemistry-based force fields for polymers”, in Molecular Simulations Methods for Predicting Polymer Properties, Ed. V. Galiatsatos, John Wiley & Sons, Inc., New York, 2005; 2) G.D. Smith, “Atomistic potentials for polymers and organic materials”, in Handbook of materials modeling. Vol. 1: Methods and models, Ed. S. Yip, Springer, Amsterdam, 2005. 3) G.D. Smith, R.K. Bharadwaj, D. Bedrov and C. Ayyagari, "A quantum chemistry based force field for simulations of dimethylnitramine", J. Phys. Chem. B, 1999, 103, 705-713. 4) G.D. Smith and W. Paul, “A united atom force field for molecular dynamics simulations of 1,4-polybutadiene based upon quantum chemistry calculations on model molecules”, J. Phys. Chem. A. 1998, 102, 1200-1205. 5) O. Borodin, G.D. Smith and D. Bedrov, “A quantum chemistry based force field for perfluoroalkanes and poly(tetrafluoroethylene)”, J. Phys. Chem. B, 2002, 106, 9912-9922. 6) D. Bedrov, M. Pekny and G.D. Smith, ”Quantum-chemistry-based force field for 1,2-dimethoxyethane and poly(ethylene oxide) in aqueous solution”, J. Phys. Chem. B, 1998, 102, 996-1001; G.D. Smith, O. Borodin and D. Bedrov, “A revised quantum chemistry based potential for poly(ethylene oxide) and its oligomers in aqueous solution”, J. Comp. Chem. 2002, 23, 1480-1488 7) O. Borodin, R.L. Bell, Y. Li, D. Bedrov and G.D. Smith, “Polarizable and nonpolarizable potentials for K+ cation in water”, Chem. Phys. Lett., 2001, 336, 292-302. 8) O. Borodin, "Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids" J. Phys. Chem. B, 2009, 113 (33), pp 11463–11478 |
Electronic structure calculations accurately represent both nuclear and electronic degrees of freedom, but are extremely demanding computationally, limiting accurate calculations to systems of less than 100 atoms. However, these calculations provide very accurate information such as e.g. binding energy, relative conformational energies and optimal geometries, vibrational frequencies that can be used for subsequent parameterization of atomistic potential functions (force fields) for use in atomistic MD simulations. We were among the pioneers to use the high-level ab initio QC calculations to derive accurate potential functions for various materials, including polymer melts and solutions, ionic liquids, and electrolytes.