A tribute to Michele Parrinello: From physics via chemistry to biology

ChemPhysChem

Volumn 6, Issue 9, 2005, Pages 1671-1676

  Andreoni, Wanda ^b   Marx, Dominik ^a   Sprik, Michiel ^c  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b IBM RESEARCH ZURICH   (Switzerland)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGY; CHEMISTRY; EDITORIAL; HISTORY; HUMAN; PHYSICS;

BIOLOGY; CHEMISTRY; HISTORY, 20TH CENTURY; HISTORY, 21ST CENTURY; HUMANS; PHYSICS;

EID: 24944553988     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200500427     Document Type: Editorial

References (31)

1. M. Parrinello and A. Rahman. Crystal Structure and Pair Potentials: A Molecular-Dynamics Study. Physical Review Letters 1980, 45, 1196-1199.
2. M. Parrinello and A. Rahman. Polymorphic transitions in single crystals: A new molecular dynamics method. Journal of Applied Physics 1981, 52, 7182-7190.
3. M. Parrinello and A. Rahman. Strain fluctuations and elastic constants. Journal of Chemical Physics 1982, 76, 2662-2666.
4. M. Parrinello, A. Rahman, and P. Vashishta. Structural Transitions in Superionic Conductors. Physical Review Letters 1983, 50, 1073-1076.
5. M. Parrinello and A. Rahman. Study of an F center in molten KCI. Journal of Chemical Physics 1984, 80, 860-867.
6. R. Car and M. Parrinello. Unified Approach for Molecular Dynamics and Density-Functional Theory. Physical Review Letters 1985, 55, 2471-2474. Number five of the "Physical Review Letters' Top Ten" of most cited papers: http://www.aps.org/apsnews/topten.html.
7. A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, and M. Parrinello. Density-Functional-Theory-Based Molecular Dynamics Study of 1, 3, 5-Trioxane and 1, 3-Dioxolane Protolysis. Journal of the American Chemical Society 1994, 116, 11251-11255.
8. A. Curioni, M. Sprik, W. Andreoni, H. Schiffer, J. Hutter, and M. Parrinello. Density Functional Theory-Based Molecular Dynamics Simulation of Acid-Catalyzed Chemical Reactions in Liquid Trioxane. Journal of the American Chemical Society 1997, 119, 7218-7229.
9. M. Boero, M. Parrinello, and K. Terakura. First Principles Molecular Dynamics Study of Ziegler-Natta Heterogeneous Catalysis. Journal of the American Chemical Society 1998, 120, 2746-2752.
10. M. Boero, M. Parrinello, S. Hüffer, and H. Weiss. First Principles Study of Propene Polymerization in Ziegler-Natta Heterogeneous Catalysis. Journal of the American Chemical Society 2000, 122, 501-509.
11. +. Chemical Physics Letters 2000, 321, 225-230.
12. P. L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello. Autoionization in Liquid Water. Science 2001, 291, 2121-2124.
13. Perspective by M.L. Klein. Science 2001, 291, 2106-2107.
14. D. Passerone and M. Parrinello. Action-Derived Molecular Dynamics in the Study of Rare Events. Physical Review Letters, 2001, 87, 108302.
15. A. Laio and M. Parrinello. Escaping free-energy minima. Proceedings of the National Academy of Sciences of the United States of America 2002, 99, 12562-12566.
16. M. Iannuzzi, A. Laio, and M. Parrinello. Efficient Exploration of Reactive Potential Energy Surfaces using Car-Parrinello Molecular Dynamics. Physical Review Letters 2003, 90, 238302.
17. K. Laasonen, M. Sprik, M. Parrinello, and R. Car. "Ab initio" liquid water. Journal of Chemical Physics 1993, 99, 9080-9089.
18. K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt. Structures of small water clusters using gradient-corrected density functional theory. Chemical Physics Letters 1993, 207, 208-213.
19. - Ions in Water. Journal of Physical Chemistry 1995, 99, 5749-5752.
20. M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water. Journal of Chemical Physics 1995, 103, 150-161.
21. M. Sprik, J. Hutter, and M. Parrinello. Ab initio molecular dynamics simulation of liquid water: Comparison three gradient-corrected density functionals. Journal of Chemical Physics 1996, 105, 1142-1152.
22. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello. On the Quantum Nature of the Shared Proton in Hydrogen Bonds. Science 1997, 275, 817-820.
23. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello. The nature of the hydrated excess proton in water. Nature 1999, 397, 601-604.
24. News & - Views by J. T. Hynes. Nature 1999, 397, 565-567.
25. R. Car and M. Parrinello. The unified approach to density functional and molecular dynamics in real space. Solid State Communications 1987, 62, 403-405.
26. P. Focher, G. L. Chiarotti, M. Bernasconi, E. Tosatti, and M. Parrinello. Structural phase transformations via first principles simulation. Europhysics Letters 1994, 26, 345-351.
27. D. Marx and M. Parrinello. Ab initio path integral molecular dynamics. Zeitschrift für Physik B (Rapid Note) - Condensed Matter 1994, 95, 143-144.
28. R. Martoňák, C. Molteni, and M. Parrinello. Ab Initio Molecular Dynamics with a Classical Pressure Reservoir: Simulation of Pressure-Induced Amorphization in a Si35H36 Cluster. Physical Review Letters 2000, 84, 682-685.
29. R. Martoňák, A. Laio, and M. Parrinello. Predicting Crystal Structures: The Parrinello-Rahman Method Revisited. Physical Review Letters 2003, 90, 075503.
30. G. Galli and M. Parrinello. Large-Scale Electronic-Structure Calculations. Physical Review Letters 1992, 69, 3547-3550.
31. CPMD package available at www.cpmd.org.