ZEN, ANDREA

ZEN, ANDREA  

Dipartimento di Fisica "Ettore Pancini"  

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Risultati 1 - 20 di 35 (tempo di esecuzione: 0.012 secondi).
Titolo Tipologia Data di pubblicazione Autore(i) File
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory 1.1 Articolo in rivista 2022 Della Pia, Flaviano; Zen, Andrea; Alfe, Dario; Michaelides, Angelos
The first-principles phase diagram of monolayer nanoconfined water 1.1 Articolo in rivista 2022 Kapil, Venkat; Schran, Christoph; Zen, Andrea; Chen, Ji; Pickard, Chris J.; Michaelides, Angelos
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.
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.
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.
Beyond GGA total energies for solids and surfaces 1.1 Articolo in rivista 2022 Zen, A.; Gruneis, A.; Alfe', D.; Rossi, M.
Interactions between large molecules pose a puzzle for reference quantum mechanical methods 1.1 Articolo in rivista 2021 Al-Hamdani, Yasmine S; Nagy, Péter R; Zen, Andrea; Barton, Dennis; Kállay, Mihály; Brandenburg, Jan Gerit; Tkatchenko, Alexandre
Defect-Dependent Corrugation in Graphene 1.1 Articolo in rivista 2021 Thiemann, F. L.; Rowe, P.; Zen, A.; Muller, E. A.; Michaelides, A.
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.
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.
Comparing interfacial dynamics in protein-protein complexes: An elastic network approach 1.1 Articolo in rivista 2010 Zen, A.; Micheletti, C.; Keskin, O.; Nussinov, R.
Percolation transition in a dynamically clustered network 1.1 Articolo in rivista 2007 Zen, A.; Kabakcioglu, A.; Stella, A. L.
Finite-temperature electronic simulations without the Born-Oppenheimer constraint 1.1 Articolo in rivista 2012 Mazzola, G.; Zen, A.; Sorella, S.
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.
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.
Quantum monte carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model 1.1 Articolo in rivista 2015 Zen, A.; Coccia, E.; Gozem, S.; Olivucci, M.; Guidoni, L.
Static and dynamical correlation in diradical molecules by quantum monte carlo using the jastrow antisymmetrized geminal power ansatz 1.1 Articolo in rivista 2014 Zen, A.; Coccia, E.; Luo, Y.; Sorella, S.; Guidoni, L.
Properties of reactive oxygen species by quantum Monte Carlo 1.1 Articolo in rivista 2014 Zen, A.; Trout, B. L.; 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.