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"Locating binding poses in protein-ligand systems using reconnaissance metadynamics"
Soderhjelm,P. and Tribello,G. and Parrinello,M., 2012

"Using sketch-map coordinates to analyze and bias molecular dynamics simulations"
Tribello,G. and Ceriotti,M. and Parrinello,M., 2012

"Time-dependent density functional theory study of charge transfer in collisions"
Guillermo Avendaño-Franco and Bernard Piraux and Myrta Grüning and Xavier Gonze, October 2012

"On transition rates in surface hopping"
J. M. Escartín and P. Romaniello and L. Stella and P.-G. Reinhard and E. Suraud, December 2012

"Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage"
Alfredo A. Correa and Jorge Kohanoff and Emilio Artacho and Daniel Sánchez-Portal and Alfredo Caro, May 2012

"Structure and interactions of ultracold Yb ions and Rb atoms"
H. D. L. Lamb and J. F. McCann and B. M. McLaughlin and J. Goold and N. Wells and I. Lane, August 2012

"Current-induced atomic dynamics, instabilities, and Raman signals: Quasiclassical Langevin equation approach"
Jing-Tao Lü and Mads Brandbyge and Per Hedegård and Tchavdar N. Todorov and Daniel Dundas, June 2012

"Electronic Stopping Power in Gold: The Role ofdElectrons and theH/HeAnomaly"
M. Ahsan Zeb and J. Kohanoff and D. Sánchez-Portal and A. Arnau and J. I. Juaristi and Emilio Artacho, June 2012

"Understanding adsorption-induced structural transitions in metal-organic frameworks: From the unit cell to the crystal"
Carles Triguero and François-Xavier Coudert and Anne Boutin and Alain H. Fuchs and Alexander V. Neimark, November 2012

"Multielectron effects in high harmonic generation in N2 and benzene: Simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions"
Daniel Dundas, May 2012

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