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Number of items: 12.

Pagliai, M; Iannuzzi, M; Cardini, G; Parrinello, M; Schettino, V (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.

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

VandeVondele, J; Mohamed, F; Krack, M; Hutter, J; Sprik, M; Parrinello, M (2005). The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. Journal of Chemical Physics, 122(1):014515.

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

Stirling, A; Iannuzzi, M; Parrinello, M; Molnar, F; Bernhart, V; Luinstra, G A (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.

Kuo, I F W; Mundy, C J; McGrath, M J; Siepmann, I J; VandeVondele, J; Sprik, M; Hutter, J; Chen, B; Klein, M L; Mohamed, F; Krack, M; Parrinello, M (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108(34):12990-12998.

Iannuzzi, M; Parrinello, M (2004). Proton Transfer in Heterocycle Crystals. Physical Review Letters, 93(2):025901.

Berghold, G; Parrinello, M; Hutter, J (2002). Polarized atomic orbitals for linear scaling methods. Journal of Chemical Physics, 116(5):1800-1810.

Tabacchi, G; Mundy, C J; Hutter, J; Parrinello, M (2002). Classical polarizable force fields parametrized from ab initio calculations. Journal of Chemical Physics, 117(4):1416-1433.

Dellago, C; Geissler, P L; Chandler, D; Hutter, J; Parrinello, M (2002). Comment on “Dissociation of Water under Pressure”. Physical Review Letters, 89(19):199601.

Geissler, P L; Dellago, C; Chandler, D; Hutter, J; Parrinello, M (2001). Autoionization in liquid water. Science, 291(5511):2121-2124.

Rovira, C; Kunc, K; Hutter, J; Parrinello, M (2001). Structural and electronic properties of co-corrole, co-corrin, and co-porphyrin. Inorganic Chemistry, 40(1):11-17.

This list was generated on Thu Jun 27 13:05:04 2019 CEST.