2005

Anisotropy of Earth's D" layer and stacking faults in the MgSiO₃ post-perovskite phase
A. R. Oganov, R. Martonak, A. Laio, P. Raiteri and M. Parrinello
Nature 2005, 438, 1142-1144

An efficient real space multigrid QM/MM electrostatic coupling
T. Laino, F. Mohamed, A. Laio, M. Parrinello
J. Chem. Theory Comput. 2005, 1(6), 1176-1184

The Microscopic Switching Mechanism of a [2]Catenane
M. Ceccarelli, F. Mercuri, D. Passerone, and M. Parrinello
J. Phys. Chem. B 2005, 109(36), 17094-17099

A new molecular-dynamics based approach for molecular crystal structure search
V. Buch, R. Martonak, and M. Parrinello
J. Chem Phys. 2005, 123, 051108

Nonperiodic boundary conditions for solvated systems
G. Petraglio, M. Ceccarelli, and M. Parrinello
J. Chem. Phys. 2005, 123, 044103

Stochastic linear scaling for metals and nonmetals
F. R. Krajewski and M. Parrinello
Phys. Rev. B 2005, 71, 233105

beta-Lactone Synthesis from Epoxide and CO: Reaction Mechanism Revisited
A. Stirling, M. Iannuzzi, M. Parrinello, F. Molnar, V. Bernhart, and G.A. Luinstra
Organometallics, 2005, 24(10), 2533-2537

The Role of the Peripheral Anionic Site and Cation-pi Interactions in the Ligand Penetration of the Human AChE Gorge
D. Branduardi, F. L. Gervasio, A. Cavalli, M. Recanatini, and M. Parrinello
J. Am. Chem. Soc. 2005, 127(25), 9147-9155

Exploring Polymorphism: The Case of Benzene
P. Raiteri, R. Martonak, M. Parrinello
Angew. Chem. Int. Ed. 2005, 44(24), 3769-3773

Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles
M. J. McGrath, J. I. Siepmann, I-Feng W. Kuo, C. J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohamed, M. Krack and M. Parrinello
Comput. Phys. Comm. 2005, 169(1-3), 289-294

Charge Localization in DNA Fibers
F. L. Gervasio, A. Laio, M. Parrinello, M. Boero
Phys. Rev. Lett. 2005, 94, 158103

Evolution of the structure of amorphous ice: From low-density amorphous through high-density amorphous to very high-density amorphous ice
R. Martonak, D. Donadio, and M. Parrinello
J. Chem. Phys. 2005, 122, 134501

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter
Comput. Phys. Comm. 2005, 167(2), 103-128

Experimental and computational study of isotopic effects within the Zundel ion
J. P. Devlin, M. W. Severson, F. Mohamed, J. Sadlej, V. Buch and M. Parrinello
Chem. Phys. Lett. 2005, 408(4-6), 439-444

Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi, C. Ceriani, P. Raiteri, F. Zipoli and M. Parrinello
Z. Kristallogr. 2005, 220(5-6), 489-498

Assessing the Accuracy of Metadynamics
A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello
J. Phys. Chem. B 2005, 109(14), 6714-6721

Topological Defects and Bulk Melting of Hexagonal Ice
D. Donadio, P. Raiteri, and M. Parrinello
J. Phys. Chem. B 2005, 109(12), 5421-5424

A recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions
B. Ensing, A. Laio, M. Parrinello, and M. L. Klein
J. Phys. Chem. B 2005, 109(14), 6676-6687

Flexible Docking in Solution Using Metadynamics
F. L. Gervasio, A. Laio, and M. Parrinello
J. Am. Chem. Soc. 2005, 127(8), 2600-2607

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, M. Parrinello
J. Chem. Phys. 2005, 122, 014515