| 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
|
