Chemistry Reference
In-Depth Information
27. J. E. Sinclair,
Philos. Mag.
,
31
, 647 (1075). The Influence of the Interatomic Force Law and of
Kinks on the Propagation of Brittle Cracks.
28. A. Warshel and M. Levitt,
J. Mol. Biol.
,
103
, 227 (1976). Theoretical Studies of Enzymic
Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the
Reaction of Lysozyme.
29.
Combined QM/MM Calculations in Chemistry and Biochemistry, J. Mol. Struct. THEO-
CHEM 632
(special issue).
30. J. Gao,
Reviews in Computational Chemistry
, K. B. Lipkowitz and D. B. Boyd, Eds., VCH,
New York, 1996, Vol. 7, pp. 119-185. Methods and Applications of Combined Quantum
Mechanical and Molecular Mechanical Potentials.
31. D. E. Ellis and O. Warschkow,
Coord. Chem. Rev.
,
238
, 31 (2003). Evolution of Classical/
Quantum Methodologies: Applications to Oxide Surfaces and Interfaces.
32. F. Bessac, F. Alary, Y. Carissan, J.-L. Heully, J-P. Daudey, and R. Poteau,
J. Mol. Structure
(THEOCHEM)
,
632
, 43 (2003). Effective Group Potentials: A Powerful Tool for Hybrid
QM/MM Methods?
33. F. J. Dejong, J. S. Sabnis, R. C. Buggeln, and H. McDonald,
J. Spacecraft Rockets
,
29
, 312
(1992). Hybrid Navier-Stokes/Monte Carlo Method for Reacting Flow Calculations.
34. A. L. Garcia, J. B. Bell, W. Y. Crutchfield, and B. J. Alder,
J. Comput. Phys.
,
154
, 134 (1999).
Adaptive Mesh and Algorithm Refinement Using Direct Simulation Monte Carlo.
35. T. J. Sommerer, M. S. Barnes, J. H. Keller, M. J. McCaughey, and M. J. Kushner,
Appl. Phys.
Lett.
,
59
, 638 (1991). Monte Carlo-Fluid Hybrid Model of the Accumulation of Dust
Particles at Sheath Edges in Radio-Frequency Discharges.
36. A. Bogaerts, R. Gijbels, and W. J. Goedheer,
J. Appl. Phys.
,
78
, 2233 (1995). Hybrid Monte
Carlo-Fluid Model of a Direct Current Glow Discharge.
37. S. T. O'Connell and P. A. Thompson,
Phys. Rev. E
,
52
, 5792 (1995). Molecular Dynamics
Continuum Hybrid Computations: A Tool for Studying Complex Fluid Flows.
38. N. G. Hadjiconstantinou and A. T. Patera,
Int. J. Mod. Phys. C
,
8
, 967 (1997). Heterogeneous
Atomistic-Continuum Representations for Dense Fluid Systems.
39. N. G. Hadjiconstantinou,
J. Comput. Phys.
,
154
, 245 (1999). Hybrid Atomistic-Continuum
Formulations and the Moving Contact-Line Problem.
40. J. Li, D. Y. Liao, and S. Yip,
Phys. Rev. E
,
57
, 7259 (1998). Coupling Continuum to
Molecular-Dynamics Simulation: Reflecting Particle Method and the Field Estimator.
41. Y. C. Wang and G. W. He,
Chem. Eng. Sci.
,
62
, 3574 (2007). A Dynamic Coupling Model for
Hybrid Atomistic-Continuum Computations.
42. E. G. Flekkoy, G. Wagner, and J. Feder,
Europhys. Lett.
,
52
, 271 (2000). Hybrid Model for
Combined Particle and Continuum Dynamics.
43. E. G. Flekkoy, J. Feder, and G. Wagner,
Phys. Rev. E
,
64
, 066302 (2001). Coupling Particles
and Fields in a Diffusive Hybrid Model.
44. V. V. Dobrovitski, M. I. Katsnelson, and B. N. Harmon,
J. Appl. Phys.
,
93
, 6432 (2003) and
references within. Statistical Coarse Graining as an Approach to Multilength Scale Problems
in Micromagnetics.
45. Z. Lin and L. Chen, Technical Report PPPL-3536, Princeton Plasma Physics Lab., NJ, 2001. A
Fluid-Kinetic Hybrid Electron Model for Electromagnetic Simulations.
46. C. B. Frederick, M. L. Bush, L. G. Lomax, K. A. Black, L. Finch, J. S. Kimbell, K. T. Morgan, R.
P. Subramaniam, J. B. Morris, and J. S. Ultman,
Toxicol. Appl. Pharm.
,
152
, 221
(1998). Application of a Hybrid Computational Fluid Dynamics and Physiologically Based
Inhalation Model for Interspecies Dosimetry Extrapolation of Acidic Vapors in the Upper
Airways.
47. G. Lu and E. Kaxiras, in
Handbook of Theoretical and Computational Nanotechnology
,
Vol. X, M. Rieth and W. Schommers, Eds., American Scientific, Valencia, California 2005,
pp. 1-33. An Overview of Multiscale Simulations of Materials.
