研究领域
Theoretical and Computational Chemistry
Modern theoretical and computational chemical science is a confluence of mathematics, physics, computer science, chemistry and sometimes biology. It is at the interface between these disciplines where many of the most exciting new developments in the field are being made. The scientific questions being asked demand much more from the theories, the computational algorithms and the scientist's chemical intuition than in previous years. Much of Dr. Windus' work in the field has concentrated on exploring reactions, theories, and methodologies that are complex in nature and require multiple approaches and large amounts of computer resources to solve. For example, her recent research into one of the steps in the molecular scale cell signaling process involved the use of molecular dynamics, quantum mechanics, and combined quantum and molecular theories on high performance computers to determine the preferred mechanisms for this reaction.
Her work at Iowa State focuses on building a research program to develop new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. In particular, she researchs reactions of heavy element systems (actinides), nucleation and growth of aerosol clusters, molecular scale investigations of cell signaling processes and the development of algorithms that run on thousands to ten thousands of processors.
近期论文
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Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations", A.C. West, M. Barbatti, H. Lischka, and T.L. Windus, Comp. Theor. Chem., 2014, 1040-1041, 158-166, invited submission.
"The VENUS/NWChem Software Package. Tight coupling between chemical dynamics simulations and electronic structure theory", U. Lourderaj, R. Sun, W.A. de Jong, T.L. Windus, and W.L. Hase, Comp. Phys. Comm., 2014, 185, 1074-1080.
"Assessment of perturbative explicitly-correlated methods for prototypes of multiconfiguration electronic structure", L.B. Roskop, L. Kong, E.F. Valeev, M.S. Gordon, and T.L. Windus, J. Chem. Theor. Comp., 2014,10, 90-101.
"Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2," J.S. Boschen, D. Theis, K. Ruedenberg, and T.L. Windus, Theor. Chem. Acc., 2014, 133, 1425. invited submission
"Ab initio study of molecular interactions in cellulose I-alpha," A. Devarajan, S. Markutsya, M.H. Lamm, X. Cheng, J.C. Smith, J.Y. Baluyut, Y. Kholod, M.S. Gordon, and T.L. Windus, J. Phys. Chem. B., 2013, 117, 10430-10443.
"Highly enantioselective zirconium-catalyzed cyclization of aminoalkenes," K. Manna, W.C. Everrett, G. Schoendorff, A. Ellern, T.L. Windus, and A.D. Sadow, J. Am. Soc., 2013, 13, 7235-7250.
"Intermolecular beta-hydrogen abstraction in ytterbium, calcium, potassium tris(dimethylsilyl)methyl compounds," K. Yan, G. Schoendorff, B.m. Upton, A. Ellern, T.L. Windus, and A.D. Sadow, Organometallics, 2013, 32, 1300-1316.
"Design and implementation of scientific software components to enable multi-scale modeling: The Effective Fragment Potential (QM/EFP) Method", Gaenko, T.L. Windus, M. Sosonkina and M.S. Gordon, J. Chem. Theor. Comp., 2013, 9, 222-231 DOI: 10.1021/ct300614z
"Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes", D. Rios, G. Schoendorff, M.J. Van Stipdonk, M.S. Gordon, T.L. Windus, J.K. Gibson, W.A. de Jong, Inorg. Chem., 2012, 51(23), 12768-12775.
"O + C2H4 potential energy surface: lowest-lying singlet at the multireference level", A. C. West, J. D. Lynch, B. Sellner, H. Lischka, W. L. Hase, T. L. Windus, Theoretical Chemistry Accounts, 2012, 131(10), 1-14.
"O + C2H4 potential energy surface: excited states and biradicals at the multireference level", A. C. West, J. D. Lynch, B. Sellner, H. Lischka, W. L. Hase, T. L. Windus, Theoretical Chemistry Accounts, 2012, 131(3), 1-15.
"Large-scale MP2 calculations on the blue gene architecture using the fragment molecular orbital method", G. D. Fletcher, D. G. Fedorov, G. Dmitri, S. R. Pruitt, T. L. Windus, M. S. Gordon, Journal of Chemical Theory and Computation, 2012, 8(1), 75-79.
"Fragment molecular orbital molecular dynamics with the fully analytic energy gradient", K. R. Brorsen, N. Minezawa, F. Xu, T. L. Windus, M. S. Gordon, Journal of Chemical Theory and Computation, 2012, 8(12), 5008-5012. http://dx.doi.org/10.1021/ct3007869
"Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers", H. Arafat, J. Dinan, S. Krishnamoorthy, T.L. Windus, and P. Sadayappan, Proc. 26th Intl. Parallel and Distributed Processing Symp. (IPDPS). Shanghai, China. May 2012.
"Direct dynamics simulation of dioxetane formation and decomposition via the singlet O-O-CH2-CH2 biradical: non-RRKM dynamics", R. Sun, K. Park, W. A. de Jong, H. Lischka, T. L. Windus, W. L. Hase, The Journal of Chemical Physics, 2012, 137(4), 044305.
"Can ORMAS be used for nonadiabatic coupling calculations? SiCH4 and butadiene contours", A. C. West, T. L. Windus, Theoretical Chemistry Accounts, 2012, 131(8), 1-11.
"A coarse-grained model for beta-D-glucose based on force matching", S. Markutsya, Y. A. Kholod, A. Devarajan, T. L. Windus, M. S. Gordon and M. H. Lamm, Theoretical Chemistry Accounts, 2012, 131(3), 1-15.
"Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method", G. D. Fletcher, D. G. Fedorov, S. R. Pruitt, T. L. Windus and M. S. Gordon, J. Chem. Theory Comput., 2012, 8, 75-79.
"Implementation of Dynamical Nucleation Theory Effective Fragment Potentials method for modeling aerosol chemistry", A. Devarajan, T.L. Windus, and M.S. Gordon, J. Phys. Chem. A, 2011, 115(48), 13987-13996.
"On the Formation of "Hypercoordinated" Uranyl Complexes", G. Schoendorff, W.A. de Jong, M.J. Van Stipdonk, J.K. Gibson, D. Rios, M.S. Gordon, T.L. Windus, Inorg. Chem., 2010, 50, 8490-8493.
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