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Publications in area "Computational And Theoretical Chemistry"

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Title Published SHARCNET Authors Area
1. Structure propensities in mutated polyglutamine peptides 2011 B.M.B. VanSchouwen, D.G. Oblinsky, H.L. Gordon, and S.M. Rothstein Computational And Theoretical Chemistry
2. Theoretical Investigation on the Origin of Yellow-Green Firefly Bioluminescence by TDDFT. 2010 C.-G. Min, A.-M. Ren, J.-F. Guo, L.-Y. Zou, J.D. Goddard, C.-C. Sun Computational And Theoretical Chemistry
3. Molecular mechanics and all-electron fragment molecular orbital calculations on mutated polyglutamine peptides 2010 B.M.B. Van Schouwen, M. Nakano, H. Watanabe, S. Tanaka, H.L. Gordon, and S.M. Rothstein Computational And Theoretical Chemistry
4. Adsorption of Na and Hg on the Ice(Ih) Surface: A Density-Functional Study 2010 A. M. Asaduzzaman, G. Schreckenbach Computational And Theoretical Chemistry
5. Characterization of short monomeric polyglutamine peptides by replica exchange molecular dynamics simulation 2010 M. Nakano, H. Watanabe, S.M. Rothstein, and S. Tanaka Computational And Theoretical Chemistry
6. Theoretical Study of the Relationships between Excited State Geometry Changes and Emission Energies of Oxyluciferin. 2010 A.-W. Li, C.-G. Min, A.-M. Ren, J.-F. Guo, J.D. Goddard, J.-K. Feng, L.Zuo Computational And Theoretical Chemistry
7. SERS of beta-Thioglucose Adsorbed on Nanostuctured Silver Electrodes. 2010 M. Vezvaie, C.L. Brosseau, J. D. Goddard, J. Lipkowski Computational And Theoretical Chemistry
8. A TDDFT Investigation on the Origin of Red Chemiluminescence 2010 C.-G. Min, A.-M. Ren, J.-F. Guo, Z.-W. Li, L.Y. Zou, J.D. Goddard, J.-K. Feng Computational And Theoretical Chemistry
9. Predictions of the Fluorine NMR Chemical Shifts of Perfluorinated Carboxcylic Acids, CnF2n+1COOH )n=6-8) 2009 Z. Liu, J.D. Goddard Computational And Theoretical Chemistry
10. In Situ PM-IRRAS Studies of an Archea Analogue Thiolipid Assembled on a Au(111) Electrone Surface. 2009 J. Leitch, J. Kunze, J. D. Goddard, A.L. Schwan, R.J. Faragher, R. Naumann, W. Knoll, J.R. Dutcher, J. Lipkowski Computational And Theoretical Chemistry
11. A Relative Approach for Determining Ring Strain Energies of Heterobicyclic Alkenes. 2009 J. Howell, J.D. Goddard, W.Tam Computational And Theoretical Chemistry
12. Improving reptation quantum Monte Carlo 2009 W.K. Yuen, D.G. Oblinsky, R.G. Giacometti, S.M. Rothstein Computational And Theoretical Chemistry
13. Procrustean rotation in concert with principal component analysis of molecular dynamics trajectories: Quantifying global and local differences between conformational samples 2009 D.G. Oblinsky, B.M.B. VanSchouwen, H.L. Gordon, S.M. Rothstein Computational And Theoretical Chemistry
14. TDDFT Study of the Electronic Structure, Absorption and Emission Spectra of the Light Emitters of the Amazing Firefly Bioluminescence and Solvation Effects on the Spectra. 2008 A.Ren, J.Guo, J.Feng, Z.Li, J.D. Goddard Computational And Theoretical Chemistry
15. Color-Tuning Mechanism in Firefly Luminescence: Theoretical Studies of the Fluorecence of Oxyluciferin in Aqueous Solution using TTDDFT. 2008 Z. Li, A.Ren, J.Guo, T.Yang, J.D. Goddard, J.-K. Feng Computational And Theoretical Chemistry
16. A Theoretical Study of H(S2N2)xH (x=1-5 Modeling the Superconducting Polymer (SN)x. 2008 R.C.Mawhinney, J.D. Goddard Computational And Theoretical Chemistry
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