AMCS Funded Publications

2012

S. Markutsya, Y. Kholod, A. Devarajan, T.L. Windus, M.S. Gordon, and M.H. Lamm, "A coarse-grained model for β-D-glucose based on force matching", Theor. Chem. Acc., 131, 1162-1166 (2012).

Xue, Q., D. Dalluge, T. J. Heindel, R. O. Fox, and R. C. Brown, “Experimental validation and CFD modeling study of biomass fast pyrolysis in fluidized-bed reactors,” Fuel, 97, 757-769 (2012).

A. Asadchev and M.S. Gordon, “Mixed Precision Evaluation of Two-Electron Integrals by Rys Quadrature”, Comp. Phys. Comm., 183, 1563 (2012).

Icardi, M., P. Asinari, D. L. Marchisio, S. Izquierdo, and R. O. Fox, “Quadrature-based moment closures for non-equilibrium flows: hard-sphere collisions and approach to equilibrium,” Journal of Computational Physics, 231, 7431-7449 (2012).

A. Asadchev and M.S. Gordon, “New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock”, Journal of Chemical Theory and Computation, 8, 4166 (2012).

K.R. Brorsen, N. Minezawa, F. Xu, T.L. Windus and M.S. Gordon, "Fragment molecular orbital molecular dynamics with the fully analytic energy gradient", Journal of Chemical Theory and Computation, 8, 5008-5012 (2012).http://dx.doi.org/10.1021/ct3007869

A. Gaenko, T.L. Windus, M. Sosonkina and M.S. Gordon, “Design and Implementation of Scientific Software Components to Enable Multi-scale Modeling: The Effective Fragment Potential (QM/EFP) Method”, J. Chem. Comp. Theory, 9, 222 (2012).

G.D. Fletcher, D.G. Fedorov, S.R. Pruitt, T.L. Windus and M.S. Gordon, “Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method”, Journal of Chemical Theory and Computation, 8, 75 (2012).

 

For more AMCS personnel publications, please visit the AMCS personnel directory.