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Andrea Zen
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Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations
GC Sosso, J Chen, SJ Cox, M Fitzner, P Pedevilla, A Zen, A Michaelides
Chemical reviews 116 (12), 7078-7116, 2016
8362016
The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
Nature 609 (7927), 512-516, 2022
1242022
Physisorption of water on graphene: Subchemical accuracy from many-body electronic structure methods
JG Brandenburg, A Zen, M Fitzner, B Ramberger, G Kresse, T Tsatsoulis, ...
The journal of physical chemistry letters 10 (3), 358-368, 2019
1212019
Fast and accurate quantum Monte Carlo for molecular crystals
A Zen, JG Brandenburg, J Klimeš, A Tkatchenko, D Alfč, A Michaelides
Proceedings of the National Academy of Sciences 115 (8), 1724-1729, 2018
942018
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
YS Al-Hamdani, PR Nagy, A Zen, D Barton, M Kállay, JG Brandenburg, ...
Nature Communications 12 (1), 3927, 2021
862021
Small-and large-scale conformational changes of adenylate kinase: a molecular dynamics study of the subdomain motion and mechanics
F Pontiggia, A Zen, C Micheletti
Biophysical journal 95 (12), 5901-5912, 2008
862008
Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo
A Zen, Y Luo, G Mazzola, L Guidoni, S Sorella
The Journal of Chemical Physics 142, 144111, 2015
792015
Ice formation on kaolinite: Insights from molecular dynamics simulations
GC Sosso, GA Tribello, A Zen, P Pedevilla, A Michaelides
The Journal of chemical physics 145 (21), 2016
782016
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
A Zen, S Sorella, MJ Gillan, A Michaelides, D Alfč
Phys. Rev. B 93, 241118(R), 2016
762016
Correspondences between low‐energy modes in enzymes: Dynamics‐based alignment of enzymatic functional families
A Zen, V Carnevale, AM Lesk, C Micheletti
Protein Science 17 (5), 918-929, 2009
722009
Static and dynamical correlation in diradical molecules by quantum Monte Carlo using the Jastrow antisymmetrized geminal power ansatz
A Zen, E Coccia, Y Luo, S Sorella, L Guidoni
Journal of Chemical Theory and Computation 10 (3), 1048-1061, 2014
612014
Interaction between water and carbon nanostructures: How good are current density functional approximations?
JG Brandenburg, A Zen, D Alfč, A Michaelides
The Journal of Chemical Physics 151 (16), 2019
592019
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
K Nakano, C Attaccalite, M Barborini, L Capriotti, M Casula, E Coccia, ...
The Journal of Chemical Physics 152 (20), 2020
562020
Evidence for stable square ice from quantum Monte Carlo
J Chen, A Zen, JG Brandenburg, D Alfč, A Michaelides
Physical Review B 94 (22), 220102, 2016
562016
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
YS Al-Hamdani, M Rossi, D Alfe, T Tsatsoulis, B Ramberger, ...
The Journal of chemical physics 147 (4), 2017
512017
Molecular properties by quantum Monte Carlo: An investigation on the role of the wave function ansatz and the basis set in the water molecule
A Zen, Y Luo, S Sorella, L Guidoni
Journal of chemical theory and computation 9 (10), 4332-4350, 2013
512013
Quantum monte carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model
A Zen, E Coccia, S Gozem, M Olivucci, L Guidoni
Journal of Chemical Theory and Computation 11 (3), 992-1005, 2015
492015
Finite-temperature electronic simulations without the Born-Oppenheimer constraint
G Mazzola, A Zen, S Sorella
The Journal of Chemical Physics 137 (13), 2012
402012
Comparing interfacial dynamics in protein-protein complexes: an elastic network approach
A Zen, C Micheletti, O Keskin, R Nussinov
BMC structural biology 10, 1-13, 2010
392010
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
A Zen, JG Brandenburg, A Michaelides, D Alfč
The Journal of Chemical Physics 151 (13), 2019
382019
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