Sfoglia per Autore
A variational definition of electrostatic potential derived charges
2004-01-01 Laio, A.; Gervasio, F. L.; Vandevondele, J.; Sulpizi, M.; Rothlisbergher, U.
Correlations among hydrogen bonds in liquid water
2004-01-01 Raiteri, P.; Laio, A.; Parrinello, M.
Azulene-to-naphthalene rearrangement: The Car-Parrinello metadynamics method explores various mechanisms
2004-01-01 Stirling, A.; Iannuzzi, M.; Laio, A.; Parrinello, M.
A molecular spring for vision
2004-01-01 Rohrig, U. F.; Guidoni, L.; Laio, A.; Frank, I.; Rothlisberger, U.
Molecular dynamics simulation of reconstructive phase transitions on an anhydrous zeolite
2004-01-01 Ceriani, C.; Laio, A.; Fois, E.; Gamba, A.; Martonak, R.; Parrinello, M.
Reconstructing the Density of States by History-Dependent Metadynamics
2004-01-01 Micheletti, Cristian; Laio, Alessandro; Parrinello, M.
Influence of DNA structure on the reactivity of the guanine radical cation
2004-01-01 Gervasio, Francesco Luigi; Laio, A.; Iannuzzi, M.; Parrinello, M.
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
2005-01-01 B., Ensing; Laio, Alessandro; M., Parrinello; Ml, Klein
Anisotropy of Earth's D '' layer and stacking faults in the MgSiO3 post-perovskite phase
2005-01-01 Ar, Oganov; R., Martonak; Laio, Alessandro; P., Raiteri; M., Parrinello
An efficient real space multigrid OM/MM electrostatic coupling
2005-01-01 Laino, T.; Mohamed, F.; Laio, A.; Parrinello, M.
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints
2005-01-01 Sulpizi, M.; Rothlisberger, U.; Laio, A.
Charge localization in DNA fibers
2005-01-01 Gervasio, F. L.; Laio, A.; Parrinello, M.; Boero, M.
Ab initio simulations of Lewis-acid-catalyzed hydrosilylation of alkynes
2005-01-01 Zipoli, F.; Bernasconi, M.; Laio, A.
Assessing the accuracy of metadynamics
2005-01-01 Laio, Alessandro; A., RODRIGUEZ FORTEA; Fl, Gervasio; M., Ceccarelli; M., Parrinello
Flexible docking in solution using metadynamics
2005-01-01 Gervasio, F. L.; Laio, A.; Parrinello, M.
Protein folding with combined parallel tempering and metadynamics
2006-01-01 Bussi, G.; Gervasio, F. L.; Laio, A.; Parrinello, M.
Dissociation mechanism of acetic acid in water
2006-01-01 Park, J. M.; Laio, A.; Iannuzzi, M.; Parrinello, M.
Stability and structure of oligomers of the Alzheimer peptide A beta(16-22): From the dimer to the 32-mer
2006-01-01 Rohrig, U. F.; Laio, A.; Tantalo, N.; Parrinello, M.; Petronzio, R.
Are structural biases at protein termini a signature of vectorial folding?
2006-01-01 Laio, Alessandro; Micheletti, Cristian
A QUICKSTEP-based quantum mechanics molecular mechanics approach for silica
2006-01-01 Zipoli, F.; Laino, T.; Laio, A.; Bernasconi, M.; Parrinello, M.
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