Chemistry Reference
In-Depth Information
274. M. J. Field, P. A. Bash, and M. Karplus,
J. Comput. Chem.
,
11
, 700 (1990). A Combined
Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simu-
lations.
275. C. S. Carmer, B. Weiner, and M. Frenklach,
J. Chem. Phys.
,
99
, 1356 (1993). Molecular
Dynamics with Combined Quantum and Empirical Potentials: C2H2 Adsorption on Si(100).
276. S. Dapprich, I. Kom ´ romi, K. S. Byun, K. Morokuma, and M. J. Frisch,
J. Mol. Struc.
(THEOCHEM)
,
1
, 461 (1999). A New ONIOM Implementation in Gaussian 98.
277. M. P. Allen and D. J. Tildesley,
Computer Simulation of Liquids
, Clarendon, Oxford, 1987,
Chapter 3. Molecular Dynamics.
278. A. Harada, F. Shimojo, and K. Hoshino,
J. Phys. Soc. Jpn.
,
72
, 822 (2003). Dynamic Properties
of Disordered Phases of Carbon Studied by an Empirical Potential: Stringent Tests toward
Hybrid Approach with the Density-Functional Theory.
279. S. Ogata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta,
J. Appl. Phys.
,
95
, 5316
(2004). Environmental Effects of H
2
O on Fracture Initiation in Silicon: A Hybrid Electronic-
Density-Functional/Molecular-Dynamics Study.
280. S. Ogata and R. Belkada,
Comput. Mater. Sci.
,
30
, 189 (2004). A Hybrid Electronic-Density-
Functional/Molecular-Dynamics Simulation Scheme for Multiscale Simulation of Materials
on Parallel Computers: Applications to Silicon and Alumina.
281. M.-H. Du, A. Kolchin, and H.-P. Cheng,
J. Chem. Phys.
,
119
, 6418 (2003). Water-Silica
Surface Interactions: A Combined Quantum-Classical Molecular Dynamic Study of Ener-
getics and Reaction Pathways.
282. M.-H. Du and H.-P. Cheng,
Int. J. Quantum Chem.
,
93
, 1 (2003). Transparent Interface
between Classical Molecular Dynamics and First-Principles Molecular Dynamics.
283. H. Cheng, L. Wang, M. Du, C. Cao, Y. Wan, Y. He, K. Muralidharan, G. Greenlee, and A.
Kolchin,
J. Comput.-Aided Mater. Design, 13
, 161 (2006). Quantum, Classical, and Multi-
Scale Simulation of Silica-Water Interaction: Molecules, Clusters, and Extended Systems.
284. R. N. Barnett and U. Landman,
Phys. Rev. B
,
48
, 2081 (1993). Born-Oppenheimer Mole-
cular-Dynamics Simulations of Finite Systems: Structure and Dynamics of the Water Dimer
(
Þ
2
).
285. J. P. Perdew, K. Burke, and M. Ernzerhof,
Phys. Rev. Lett.
,
77
, 386 (1996). Generalized
Gradient Approximation Made Simple.
286.
Report of the National Nanotechnology Initiative Workshop
, January 27-29, 2004. Instru-
mentation and Metrology for Nanotechnology.
287.
Joint Chemical
&
Semiconductor Industry Research Needs for Modeling of Nanomaterials
,
sponsored by Chemical Industry Vision 2020 and Semiconductor Research Corporation /
SNB Consultative WG 2, June, 2006.
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