Publications

The following are publications made possible by iCER resources. MSU faculty that would like to highlight the output of their research that's benefited from iCER resources are invited to contact us.

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Author Title [ Type

] Year

Journal Article

D. T. Do and Mahanti, S. D., “Bonds, bands, and band gaps in tetrahedrally bonded ternary compounds: The role of group V lone pairs”, Journal of Physics and Chemistry of Solids, vol. 75, no. 4, 2014.

H. Xu, O'Shea, B. W., Collins, D. C., Norman, M. L., Li, H., and Li, S., “The Biermann Battery in Cosmological MHD Simulations of Population III Star Formation”, \apjl, vol. 688, pp. L57-L60, 2008.

P. Piecuch and McGuire}, M. J. {, “Balancing Dynamic and Non-Dynamic Correlation for Diradical and Aromatic Transition States: A Renormalized Coupled-Cluster Study of the Cope Rearrangement of 1,5-Hexadiene”, Journal of the American Chemical Society, vol. 127, no. 8, pp. 2608-2614, 2005.

J. Chocholouscaronová and Feig, M., “Balancing an accurate representation of the molecular surface in generalized born formalisms with integrator stability in molecular dynamics simulations”, Journal of Computational Chemistry, vol. 27, no. 6, pp. 719–729, 2006.

P. Piecuch, Hirata, S., Kowalski, K., Fan, P. - D., and Windus, T. L., “Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods”, International Journal of Quantum Chemistry, vol. 106, no. 1, pp. 79–97, 2006.

J. Zheng, Gour, J. R., Lutz, J. J., Wloch, M., Piecuch, P., and Truhlar, D. G., “Application of Renormalized Coupled- Cluster Methods to Potential Function of Water”, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (THEORETICA CHIMICA ACTA), vol. 120, no. 1-3, pp. 59-78, 2008.

W. Pitchers, Pool, J. E., and Dworkin, I., “ALTITUDINAL CLINAL VARIATION IN WING SIZE AND SHAPE IN AFRICAN DROSOPHILA MELANOGASTER: ONE CLINE OR MANY?”, Evolution, vol. 67, pp. 438–452, 2012.

E. Savory, Zou, C., Adhikari, B., Hamilton, J. P., Buell, C. R., Shiu, S. - H., and Day, B., “Alternative splicing of a multi-drug transporter from Pseudoperonospora cubensis generates an RXLR effector protein that elicits a rapid cell death.”, PLoS ONE, in press, 2012.

B. Ahmad, Lapidus, L. J., and Chen, Y., “Aggregation of α-synuclein is kinetically controlled by intramolecular diffusion”, Proceedings of the National Academy of Sciences, vol. 7, no. 109, pp. 2336-2341, 2012.

N. Moore, Torbick, N., Pijanowski, B., Lofrgren, B., Wang, J., Kim, D. - Y., Andresen, J., and Olson, J., “Adapting MODIS-derived LAI and fractional cover into the RAMS model for East Africa”, International Journal of Climatology, vol. 30, no. 13, 2010.

Y. Ohtsuka, Piecuch, P., Gour, J. R., Ehara, M., and Nakatsuji, H., “Active-Space Symmetry-Adapted-Cluster Configuration-Interaction and Equation-of-Motion Cluster Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals”, The Journal of Chemical Physics, vol. 126, no. 16, p. 28 pages, 2007.

P. Piecuch, Gour, J. R., and Wloch, M., “Active-Space Equation-of=Motion Coupled-Cluster Methods for Excited States of Radicals and Other Open-Shell Systems: EA-EOMCCSDt and IP-EOMCCSDt”, Journal of Chemical Physics, vol. 123, no. 13, p. 14 pages, 2005.

J. R. Gour, Piecuch, P., and Wloch, M., “Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: {EA-EOMCCSDt} and {IP-EOMCCSDt}”, The Journal of Chemical Physics, vol. 123, no. 13, pp. 134113–14, 2005.

P. Piecuch, Kowalski, K., Hirata, S., Wloch, M., and Windus, T. L., “Active-Space Coupled-Cluster Study of Electronic States of Be 3”, The Journal of Chemical Physics, vol. 123, no. 7, p. 6 pages, 2005.

L. Y. Jia, “Accuracy of the new pairing theory and its improvement”, PHYSICAL REVIEW C, vol. 88, 2013.

T. Luo and Lloyd, J. R., “Ab-initio Molecular Dynamics Study of Nanoscale Thermal Energy Transport”, J. Heat Transfer, vol. 130, 2008.

S. Ahmad, Mahanti, S. D., Hoang, K., and Kanatzidis, M. G., “Ab initio studies of the electronic structure of defects in {PbTe}”, Physical Review B, vol. 74, no. 15, p. 155205, 2006.

Z. Rak, Mahanti, S. D., and Mandal, K. C., “Ab Initio Studies of Hydrogen Defects in CdTe”, Journal of Electronic Materials, vol. 38, no. 8, pp. 1539 - 1547, 2009.

P. Juhás, Cherba, D. M., Duxbury, P. M., Punch, W. F., and Billinge, S. J. L., “Ab initio determination of solid-state nanostructure”, Nature, vol. 440, pp. 655–658, 2006.

P. Piecuch, Wloch, M., Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Kowalski, K., and Papenbrock, T., “Ab Initio Coupled-Cluster Study of O”, Physical Review Letters, vol. 94, 2005.

M. Włoch, Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Kowalski, K., Papenbrock, T., and Piecuch, P., “Ab Initio Coupled-Cluster Study of 16O”, Physical Review Letters, vol. 94, no. 21, p. 212501, 2005.

P. Piecuch, Wloch, M., Dean, D. J., Gour, J. R., Hjorth-Jensen}, M. {, Papenbrock, T., and Kowalski, K., “Ab Initio Coupled-Cluster Calculations for Nuclei Using Methods of Quantum Chemistry”, European Physics Journal A, vol. 25, no. 1, pp. 485-488, 2006.

, Gour, J. R., and Piecuch, P., “Ab Initio Coupled-Cluster and Configuration Interaction Calculations for O Using V”, Physical Review C, vol. 79, no. 5, 2009.

Conference Proceedings

C. Anderson, JR, “The role of standing genetic variation in adaptation of digital organisms to a new environment”, Proceedings of the 13th International Conference on Artificial Life, vol. 13: 3-10. 2012.

Z. Li, Yaldizli, M., and Jaberi, F. A., “Numerical Simulations of Two-Phase Turbulent Combustion in Spray Burners”, ASME Conference Proceedings, Computers and Information in Engineering Conference. ASME, Las Vegas, Nevada, 2007.

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