Scientific Modeling and Simulations

1. Scientific Modeling and Simulations
Tomas Diaz Rubia, Sidney Yip

2. A retrospective on the journal of computer-aided materials design (JCAD), 1993–2007
Sidney Yip

3. Extrapolative procedures in modelling and simulations: the role of instabilities
Göran Grimvall

4. Characteristic quantities and dimensional analysis
Göran Grimvall

5. Accuracy of models
Göran Grimvall

6. Multiscale simulations of complex systems: computation meets reality
Efthimios Kaxiras, Sauro Succi

7. Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales
Krystyn J. Vliet

8. Tight-binding Hamiltonian from first-principles calculations
Cai-Zhuang Wang, Wen-Cai Lu, Yong-Xin Yao, Ju Li, Sidney Yip, Kai-Ming Ho

9. Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials
Cai-Zhuang Wang, Gun-Do Lee, Ju Li, Sidney Yip, Kai-Ming Ho

10. First-principles modeling of lattice defects: advancing our insight into the structure-properties relationship of ice
Maurice Koning

11. Direct comparison between experiments and computations at the atomic length scale: a case study of graphene
Jeffrey W. Kysar

12. Shocked materials at the intersection of experiment and simulation
H. E. Lorenzana, J. F. Belak, K. S. Bradley, E. M. Bringa, K. S. Budil, J. U. Cazamias, B. El-Dasher, J. A. Hawreliak, J. Hessler, K. Kadau, D. H. Kalantar, J. M. McNaney, D. Milathianaki, K. Rosolankova, D. C. Swift, M. Taravillo, T. W. Buuren, J. S. Wark, T. Diaz Rubia

13. Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates
Michele Monteferrante, Sara Bonella, Simone Meloni, Eric Vanden-Eijnden, Giovanni Ciccotti

14. Concurrent design of hierarchical materials and structures
D. L. McDowell, G. B. Olson

15. Enthalpy landscapes and the glass transition
John C. Mauro, Roger J. Loucks, Arun K. Varshneya, Prabhat K. Gupta

16. Advanced modulation formats for fiber optic communication systems
John C. Mauro, Srikanth Raghavan

17. Computational challenges in the search for and production of hydrocarbons
John Ullo

18. Microscopic mechanics of biomolecules in living cells
Fabrizio Cleri

19. Enveloped viruses understood via multiscale simulation: computer-aided vaccine design
Z. Shreif, P. Adhangale, S. Cheluvaraja, R. Perera, R. Kuhn, P. Ortoleva

20. Computational modeling of brain tumors: discrete, continuum or hybrid?
Zhihui Wang, Thomas S. Deisboeck

Avainsanat: Physics, Numerical and Computational Physics, Appl.Mathematics/Computational Methods of Engineering, Simulation and Modeling, Computational Science and Engineering, Theoretical and Computational Chemistry