Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
Brandenburg, Jan Gerit, Zen, Andrea, Fitzner, Martin, Ramberger, Benjamin, Kresse, Georg, Tsatsoulis, Theodoros, Grüneis, Andreas, Michaelides, Angelos, Alfè, Dario
Published in The journal of physical chemistry letters (07.02.2019)
Published in The journal of physical chemistry letters (07.02.2019)
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Journal Article
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons
Nakano, Kousuke, Sorella, Sandro, Alfè, Dario, Zen, Andrea
Published in Journal of chemical theory and computation (11.06.2024)
Published in Journal of chemical theory and computation (11.06.2024)
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Journal Article
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Al-Hamdani, Yasmine S., Nagy, Péter R., Zen, Andrea, Barton, Dennis, Kállay, Mihály, Brandenburg, Jan Gerit, Tkatchenko, Alexandre
Published in Nature communications (24.06.2021)
Published in Nature communications (24.06.2021)
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Journal Article
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
Nakano, Kousuke, Attaccalite, Claudio, Barborini, Matteo, Capriotti, Luca, Casula, Michele, Coccia, Emanuele, Dagrada, Mario, Genovese, Claudio, Luo, Ye, Mazzola, Guglielmo, Zen, Andrea, Sorella, Sandro
Published in The Journal of chemical physics (29.05.2020)
Published in The Journal of chemical physics (29.05.2020)
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Journal Article
Ice formation on kaolinite: Insights from molecular dynamics simulations
Sosso, Gabriele C, Tribello, Gareth A, Zen, Andrea, Pedevilla, Philipp, Michaelides, Angelos
Published in The Journal of chemical physics (07.12.2016)
Published in The Journal of chemical physics (07.12.2016)
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Journal Article
Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz
Zen, Andrea, Coccia, Emanuele, Luo, Ye, Sorella, Sandro, Guidoni, Leonardo
Published in Journal of chemical theory and computation (11.03.2014)
Published in Journal of chemical theory and computation (11.03.2014)
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Journal Article
Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model
Zen, Andrea, Coccia, Emanuele, Gozem, Samer, Olivucci, Massimo, Guidoni, Leonardo
Published in Journal of chemical theory and computation (10.03.2015)
Published in Journal of chemical theory and computation (10.03.2015)
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Journal Article
Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces
Zen, Andrea, Zhelyazov, Delyan, Guidoni, Leonardo
Published in Journal of chemical theory and computation (13.11.2012)
Published in Journal of chemical theory and computation (13.11.2012)
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Journal Article
Comparing interfacial dynamics in protein-protein complexes: an elastic network approach
Zen, Andrea, Micheletti, Cristian, Keskin, Ozlem, Nussinov, Ruth
Published in BMC structural biology (08.08.2010)
Published in BMC structural biology (08.08.2010)
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Journal Article
The first-principles phase diagram of monolayer nanoconfined water
Kapil, Venkat, Schran, Christoph, Zen, Andrea, Chen, Ji, Pickard, Chris J., Michaelides, Angelos
Published in Nature (London) (15.09.2022)
Published in Nature (London) (15.09.2022)
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Journal Article
Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules
Tyagi, Ritaj, Zen, Andrea, Voora, Vamsee K.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.07.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.07.2023)
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Journal Article
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
Della Pia, Flaviano, Zen, Andrea, Alfè, Dario, Michaelides, Angelos
Published in Physical review letters (26.07.2024)
Published in Physical review letters (26.07.2024)
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Journal Article
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
Al-Hamdani, Yasmine S., Zen, Andrea, Alfè, Dario
Published in The Journal of chemical physics (28.11.2023)
Published in The Journal of chemical physics (28.11.2023)
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Journal Article
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
Shi, Benjamin X., Kapil, Venkat, Zen, Andrea, Chen, Ji, Alavi, Ali, Michaelides, Angelos
Published in The Journal of chemical physics (28.03.2022)
Published in The Journal of chemical physics (28.03.2022)
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Journal Article
Defect-Dependent Corrugation in Graphene
Thiemann, Fabian L, Rowe, Patrick, Zen, Andrea, Müller, Erich A, Michaelides, Angelos
Published in Nano letters (13.10.2021)
Published in Nano letters (13.10.2021)
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Journal Article
Finite-temperature electronic simulations without the Born-Oppenheimer constraint
Mazzola, Guglielmo, Zen, Andrea, Sorella, Sandro
Published in The Journal of chemical physics (07.10.2012)
Published in The Journal of chemical physics (07.10.2012)
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Journal Article