ZEN, ANDREA

ZEN, ANDREA  

Dipartimento di Fisica "Ettore Pancini"  

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Risultati 1 - 20 di 35 (tempo di esecuzione: 0.041 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
Correspondences between low-energy modes in enzymes: Dynamics-based alignment of enzymatic functional families 1.1 Articolo in rivista 2008 Zen, A.; Carnevale, V.; Lesk, A. M.; Micheletti, C.
Small- and large-scale conformational changes of adenylate kinase: A molecular dynamics study of the subdomain motion and mechanics 1.1 Articolo in rivista 2008 Pontiggia, F.; Zen, A.; Micheletti, C.
Fast and accurate quantum Monte Carlo for molecular crystals 1.1 Articolo in rivista 2018 Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Michaelides, Angelos
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy 1.1 Articolo in rivista 2017 Al-Hamdani, Yasmine S.; Rossi, Mariana; Alfè, Dario; Tsatsoulis, Theodoros; Ramberger, Benjamin; Brandenburg, Jan Gerit; Zen, Andrea; Kresse, Georg; Grüneis, Andreas; Tkatchenko, Alexandre; Michaelides, Angelos
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides 1.1 Articolo in rivista 2022 Shi, B. X.; Kapil, V.; Zen, A.; Chen, J.; Alavi, A.; Michaelides, A.
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations 1.1 Articolo in rivista 2016 Sosso, G. C.; Chen, J.; Cox, S. J.; Fitzner, M.; Pedevilla, P.; Zen, A.; Michaelides, A.
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics 1.1 Articolo in rivista 2020 Guo, J.; Zhou, L.; Zen, A.; Michaelides, A.; Wu, X.; Wang, E.; Xu, L.; Chen, J.
Ice formation on kaolinite: Insights from molecular dynamics simulations 1.1 Articolo in rivista 2016 Sosso, G. C.; Tribello, G. A.; Zen, A.; Pedevilla, P.; Michaelides, A.
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions 1.1 Articolo in rivista 2022 Zen, A.; Bui, T.; Bao Le, T. T.; Tay, W. J.; Chellappah, K.; Collins, I. R.; Rickman, R. D.; Striolo, A.; Michaelides, A.
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces 1.1 Articolo in rivista 2017 Fitzner, M.; Joly, L.; Ma, M.; Sosso, G. C.; Zen, A.; Michaelides, A.
Defect-Dependent Corrugation in Graphene 1.1 Articolo in rivista 2021 Thiemann, F. L.; Rowe, P.; Zen, A.; Muller, E. A.; Michaelides, A.
Beyond GGA total energies for solids and surfaces 1.1 Articolo in rivista 2022 Zen, A.; Gruneis, A.; Alfe', D.; Rossi, M.
Materials and Molecular Modeling at the Exascale 1.1 Articolo in rivista 2022 Keal, T. W.; Elena, A. -M.; Sokol, A. A.; Stoneham, K.; Probert, M. I. J.; Cucinotta, C. S.; Willock, D. J.; Logsdail, A. J.; Zen, A.; Hasnip, P. J.; Bush, I. J.; Watkins, M.; Alfe', D.; Skylaris, C. -K.; Curchod, B. F. E.; Cai, Q.; Woodley, S. M.
Using dynamics-based comparisons to predict nucleic acid binding sites in proteins: An application to OB-fold domains 1.1 Articolo in rivista 2009 Zen, A.; De Chiara, C.; Pastore, A.; Micheletti, C.
Optimized structure and vibrational properties by error affected potential energy surfaces 1.1 Articolo in rivista 2012 Zen, A.; Zhelyazov, D.; Guidoni, L.
Molecular properties by quantum Monte Carlo: An investigation on the role of the wave function ansatz and the basis set in the water molecule 1.1 Articolo in rivista 2013 Zen, A.; Luo, Y.; Sorella, S.; Guidoni, L.
Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties 1.1 Articolo in rivista 2014 Luo, Y.; Zen, A.; Sorella, S.
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo 1.1 Articolo in rivista 2020 Nakano, K.; Attaccalite, C.; Barborini, M.; Capriotti, L.; Casula, M.; Coccia, E.; Dagrada, M.; Genovese, C.; Luo, Y.; Mazzola, G.; Zen, A.; Sorella, S.
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo 1.1 Articolo in rivista 2015 Zen, A.; Luo, Y.; Mazzola, G.; Guidoni, L.; Sorella, S.
The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations 2.1 Contributo in volume (Capitolo o Saggio) 2014 Sorella, Sandro; Zen, Andrea