Chemistry Reference
In-Depth Information
41. M. Sinnokrot and C. Sherrill,
J. Phys. Chem. A
,
110
, 10656 (2006). High-Accuracy Quantum
Mechanical Studies of
Interactions in Benzene Dimers.
42. P. Jureˇka, J.
ˇ
poner, J.
ˇ
ern ´ , and P. Hobza,
Phys. Chem. Chem. Phys.
,
8
, 1985 (2006).
Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction
Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs.
43. S. Tsuzuki and T. Uchimaru,
Curr. Org. Chem.
,
10
, 745 (2006). Magnitude and Physical
Origin of Intermolecular Interactions of Aromatic Molecules: Recent Progress of Computa-
tional Studies.
44. P. Hobza, R. Zahradnik, and K. M ¨ ller-Dethlefs,
Coll. Czech. Chem. Commun.
,
71
, 443
(2006). The World of Non-Covalent Interactions: 2006.
45. D. Feller and E. R. Davidson, in
Reviews in Computational Chemistry
, K. B. Lipkowitz and D.
B. Boyd, Eds., VCH, New York, 1990, Vol. 1, pp. 1-44. Basis Sets for
Ab Initio
Molecular
Orbital Calculations and Intermolecular Interactions.
46. S. Scheiner, in
Reviews in Computational Chemistry
, K. B. Lipkowitz and D. B. Boyd, Eds.,
VCH, New York, 1991, Vol. 2, pp. 165-218. Calculating the Properties of Hydrogen Bonds
by
Ab Initio
Methods.
47. A. Castleman and K. Bowen,
J. Phys. Chem.
,
100
, 12911 (1996). Clusters: Structure,
Energetics, and Dynamics of Intermediate States of Matter.
48. Z. Baˇ ic´ and R. E. Miller,
J. Phys. Chem.
,
100
, 12945 (1996). Molecular Clusters: Structure
and Dynamics of Weakly Bound Systems.
49. C. D. Sherrill, in
Reviews in Computational Chemistry
, K. B. Lipkowitz and T. R. Cundari,
Eds., Wiley-VCH, Hoboken, NJ, 2008, Vol. 26, pp. 1-38. Computations of Noncovalent
p
Interactions.
50. Y. Xie, R. Grev, J. Gu, H. Schaefer, P. Schleyer, J. Su, X.-W. Li, and G. Robinson,
J. Am.
Chem. Soc.
,
120
, 3773 (1998). The Nature of the Gallium-Gallium Triple Bond.
51. T. Ghanty, V. Staroverov, P. Koren, and E. Davidson,
J. Am. Chem. Soc.
,
122
, 1210 (2000). Is
the Hydrogen Bond in Water Dimer and Ice Covalent?
52. M. G. Del Popolo, C. Pinilla, and P. Ballone,
J. Chem. Phys.
,
126
, 144705 (2007). Local and
Semilocal Density Functional Computations for Crystals of 1-Alkyl-3-methyl-imidazolium
Salts.
53. P. N. Day, J. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Krauss, D. Garmer, and
D. Cohen,
J. Chem. Phys.
,
105
, 1968 (1996). An Effective Fragment Method for Modeling
Solvent Effects in Quantum Mechanical Calculations.
54. I. Adamovic and M. S. Gordon,
J. Phys. Chem. A
,
110
, 10267 (2006). Methanol-Water
Mixtures: A Microsolvation Study Using the Effective Fragment Potential Method.
55. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi,
Chem. Phys. Lett.
,
313
, 701
(1999). Fragment Molecular Orbital Method: An Approximate Computational Method for
Large Molecules.
56. D. G. Fedorov and K. Kitaura,
J. Phys. Chem. A
,
111
, 6904 (2007). Extending the Power of
Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method.
57. R. A. Christie and K. D. Jordan, in
Intermolecular Forces and Clusters II
, Vol. 116 of
Structure
and Bonding
, D. J. Wales, Ed., Springer, Berlin/Heidelberg Germany, 2005, pp. 27-41.
n
-
Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters.
58. B. W. Hopkins and G. S. Tschumper,
Chem. Phys. Lett.
,
407
, 362 (2005). Integrated
Computational Methods for Extended
p
-
p
p
Systems: Multicentered QM/QM Studies of the
Cyanogen and Diacetylene Trimers.
59. G. S. Tschumper,
Chem. Phys. Lett.
,
427
, 185 (2006). Multicentered Integrated QM:QM
Methods for Weakly Bound Clusters: An Efficient and Accurate 2-Body:Many-Body Treat-
ment of Hydrogen Bonding and van der Waals Interactions.
60. A.M. ElSohly, C. L. Shaw,M. E.Guice, B. D. Smith, andG. S. Tschumper,
Mol. Phys.
,
105
,2777
(2007). Analytic Gradients for the Multicentered Integrated QM:QM Method for Weakly
Bound Clusters: Efficient and Accurate 2-Body:Many-Body Geometry Optimizations.
