| 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 | 915 | 2016 |
| 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 | 184 | 2022 |
| 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 | 135 | 2019 |
| 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 | 105 | 2021 |
| Fast and accurate quantum Monte Carlo for molecular crystals A Zen, JG Brandenburg, J Klimeš, A Tkatchenko, D Alfè, A Michaelides Proceedings of the National Academy of Sciences 115 (8), 1724-1729, 2018 | 97 | 2018 |
| 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 | 88 | 2008 |
| 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 | 86 | 2016 |
| 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 | 83 | 2015 |
| Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step A Zen, S Sorella, MJ Gillan, A Michaelides, D Alfè Phys. Rev. B 93, 241118(R), 2016 | 82 | 2016 |
| 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 | 72 | 2009 |
| 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 | 70 | 2020 |
| Interaction between water and carbon nanostructures: How good are current density functional approximations? JG Brandenburg, A Zen, D Alfè, A Michaelides The Journal of Chemical Physics 151 (16), 2019 | 63 | 2019 |
| 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 | 61 | 2014 |
| Evidence for stable square ice from quantum Monte Carlo J Chen, A Zen, JG Brandenburg, D Alfè, A Michaelides Physical Review B 94 (22), 220102, 2016 | 58 | 2016 |
| 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 | 54 | 2017 |
| 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 | 52 | 2015 |
| 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 | 51 | 2013 |
| 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 Alfè The Journal of Chemical Physics 151 (13), 2019 | 45 | 2019 |
| Finite-temperature electronic simulations without the Born-Oppenheimer constraint G Mazzola, A Zen, S Sorella The Journal of Chemical Physics 137 (13), 2012 | 44 | 2012 |
| 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 | 40 | 2010 |
Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk