ACS
1.
Combined Experimental and Computational Hydrostatic Compression Study of Crystalline Ammonium Perchlorate.
S. Hunter, A. J. Davidson et al.
J. Phys. Chem. C, 2011, 115 (38), pp 18782–18788
- DOI:
http://dx.doi.org/10.1021/jp2012599
A Failure of DFT Is Not Necessarily a DFT Failure–Performance Dependencies on Model System Choices
H. Jacobsen.
J. Chem. Theory Comput., 2011, 7 (9), pp 3019–3025
- DOI:
http://dx.doi.org/10.1021/ct200476u
Local Nature of Substituent Effects in Stacking Interactions
S. E. Wheeler
J. Am. Chem. Soc., 2011, 133 (26), pp 10262–10274
- DOI:
http://dx.doi.org/10.1021/ja202932e
Viability of Clathrate Hydrates as CO2 Capturing Agents: A Theoretical Study
H. K. Srivastava and G. N. Sastry
J. Phys. Chem. A, 2011, 115 (26), pp 7633–7637
- DOI:
http://dx.doi.org/10.1021/jp203599g
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations
L. Maschio, B. Civalleri et al.
J. Phys. Chem. A, 2011, 115 (41), pp 11179–11186
- DOI:
http://dx.doi.org/10.1021/jp203132k
Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
A. Hesselmann
J. Phys. Chem. A, 2011, 115 (41), pp 11321–11330
- DOI:
http://dx.doi.org/10.1021/jp205031e
On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties
V. Tognetti and L. Joubert
J. Phys. Chem. A, 2011, 115 (21), pp 5505–5515
- DOI:
http://dx.doi.org/10.1021/jp2031384
