Personal information

Activities

Employment (2)

University College London: London, London, GB

Employment
Source: Self-asserted source
Andrea Zen

Università degli Studi di Napoli Federico II: Napoli, Campania, IT

(Dipartimento di Fisica Ettore Pancini)
Employment
Source: Self-asserted source
Andrea Zen

Education and qualifications (2)

Università degli Studi di Padova Dipartimento di Fisica e Astronomia Galileo Galilei: Padova, Veneto, IT

Education
Source: Self-asserted source
Andrea Zen

Scuola Internazionale Superiore di Studi Avanzati: Trieste, Friuli-Venezia Giulia, IT

Education
Source: Self-asserted source
Andrea Zen

Works (48)

Cooperative CO2 capture via oxalate formation on metal-decorated graphene

Physical Review Materials
2025-01-17 | Journal article
Contributors: Inioluwa C. Popoola; Benjamin X. Shi; Fabian Berger; Angelos Michaelides; Andrea Zen; Dario Alfè; Yasmine S. Al-Hamdani
Source: check_circle
Crossref

A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation

The Journal of Chemical Physics
2024-12-28 | Journal article
Contributors: Alfonso Annarelli; Dario Alfè; Andrea Zen
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

On the increase of the melting temperature of water confined in one-dimensional nano-cavities

The Journal of Chemical Physics
2024-12-14 | Journal article
Contributors: Flaviano Della Pia; Andrea Zen; Venkat Kapil; Fabian L. Thiemann; Dario Alfè; Angelos Michaelides
Source: check_circle
Crossref
grade
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Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions

Materials Today Physics
2024-08 | Journal article
Contributors: Clodomiro Cafolla; Tai Bui; Tran Thi Bao Le; Andrea Zen; Weparn J. Tay; Alberto Striolo; Angelos Michaelides; Hugh Christopher Greenwell; Kislon Voïtchovsky
Source: check_circle
Crossref
grade
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How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Physical Review Letters
2024-07-23 | Journal article
Contributors: Flaviano Della Pia; Andrea Zen; Dario Alfè; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions

Journal of Chemical Theory and Computation
2024-02-27 | Journal article
Contributors: Tran Thi Bao Le; Aaron R. Finney; Andrea Zen; Tai Bui; Weparn J. Tay; Kuhan Chellappah; Matteo Salvalaglio; Angelos Michaelides; Alberto Striolo
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Crossref
grade
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Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

2024-01-01 | Journal article
EID:

2-s2.0-85194272268

WOSUID:

WOS:001231842200001

Source: check_circle
Università degli Studi di Napoli Federico II
grade
Preferred source (of 2)‎

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

The Journal of Chemical Physics
2023-11-28 | Journal article
Contributors: Yasmine S. Al-Hamdani; Andrea Zen; Dario Alfè
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

Journal of the American Chemical Society
2023-11-22 | Journal article
Contributors: Benjamin X. Shi; Andrea Zen; Venkat Kapil; Péter R. Nagy; Andreas Grüneis; Angelos Michaelides
Source: check_circle
Crossref
grade
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Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules

The Journal of Physical Chemistry A
2023-07-20 | Journal article
Contributors: Ritaj Tyagi; Andrea Zen; Vamsee K. Voora
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Mechanisms of adsorbing hydrogen gas on metal decorated graphene

Physical Review Materials
2023-03-13 | Journal article
Contributors: Yasmine S. Al-Hamdani; Andrea Zen; Angelos Michaelides; Dario Alfè
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of Chemical Physics
2022-10-07 | Journal article
Contributors: Flaviano Della Pia; Andrea Zen; Dario Alfè; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

The first-principles phase diagram of monolayer nanoconfined water

Nature
2022-09-15 | Journal article
Contributors: Venkat Kapil; Christoph Schran; Andrea Zen; Ji Chen; Chris J. Pickard; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

The first-principles phase diagram of monolayer nanoconfined water.

Springer Science and Business Media LLC
2022-08-16 | Journal article
Contributors: 0000-0003-0324-2198; Christoph Schran; Andrea Zen; Ji Chen; Chris Pickard; Angelos Michaelides
Source: check_circle
DataCite

Beyond GGA total energies for solids and surfaces

The Journal of Chemical Physics
2022-08-07 | Journal article
Contributors: Andrea Zen; Andreas Grüneis; Dario Alfè; Mariana Rossi
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions

The Journal of Physical Chemistry C
2022-05-12 | Journal article
Contributors: Andrea Zen; Tai Bui; Tran Thi Bao Le; Weparn J. Tay; Kuhan Chellappah; Ian R. Collins; Richard D. Rickman; Alberto Striolo; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

The Journal of Chemical Physics
2022-03-28 | Journal article
Contributors: Benjamin X. Shi; Venkat Kapil; Andrea Zen; Ji Chen; Ali Alavi; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Materials and Molecular Modeling at the Exascale

Computing in Science & Engineering
2022-01-01 | Journal article
Contributors: Thomas W. Keal; Alin-Marin Elena; Alexey A. Sokol; Karen Stoneham; Matt I. J. Probert; Clotilde S. Cucinotta; David J. Willock; Andrew J. Logsdail; Andrea Zen; Phil J. Hasnip et al.
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Defect-Dependent Corrugation in Graphene

Nano Letters
2021-10-13 | Journal article
Part of ISSN: 1530-6984
Part of ISSN: 1530-6992
Source: Self-asserted source
Andrea Zen
grade
Preferred source (of 2)‎

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Nature Communications
2021-06-24 | Journal article
Contributors: Yasmine S. Al-Hamdani; Péter R. Nagy; Andrea Zen; Dennis Barton; Mihály Kállay; Jan Gerit Brandenburg; Alexandre Tkatchenko
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics

Physical Review Letters
2020-09-01 | Journal article
Contributors: Jianqing Guo; Liying Zhou; Andrea Zen; Angelos Michaelides; Xifan Wu; Enge Wang; Limei Xu; Ji Chen
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

2020-01-01 | Journal article
EID:

2-s2.0-85085908777

WOSUID:

WOS:000538137900003

Source: check_circle
Università degli Studi di Napoli Federico II

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Journal of Physical Chemistry Letters
2019 | Journal article
EID:

2-s2.0-85060030117

Contributors: Brandenburg, J.G.; Zen, A.; Fitzner, M.; Ramberger, B.; Kresse, G.; Tsatsoulis, T.; Grüneis, A.; Michaelides, A.; Alfè, D.
Source: Self-asserted source
Andrea Zen via Scopus - Elsevier
grade
Preferred source (of 2)‎

Interaction between water and carbon nanostructures: How good are current density functional approximations?

The Journal of Chemical Physics
2019-10-28 | Journal article
Contributors: Jan Gerit Brandenburg; Andrea Zen; Dario Alfè; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

The Journal of Chemical Physics
2019-10-07 | Journal article
Contributors: Andrea Zen; Jan Gerit Brandenburg; Angelos Michaelides; Dario Alfè
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences
2018 | Journal article
Source: Self-asserted source
Andrea Zen
grade
Preferred source (of 3)‎

Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces

The Journal of Chemical Physics
2017-09-28 | Journal article
Contributors: Martin Fitzner; Laurent Joly; Ming Ma; Gabriele C. Sosso; Andrea Zen; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

The Journal of Chemical Physics
2017-07-28 | Journal article
Contributors: Yasmine S. Al-Hamdani; Mariana Rossi; Dario Alfè; Theodoros Tsatsoulis; Benjamin Ramberger; Jan Gerit Brandenburg; Andrea Zen; Georg Kresse; Andreas Grüneis; Alexandre Tkatchenko et al.
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Chemical Reviews
2016 | Journal article
EID:

2-s2.0-84976412557

Contributors: Sosso, G.C.; Chen, J.; Cox, S.J.; Fitzner, M.; Pedevilla, P.; Zen, A.; Michaelides, A.
Source: Self-asserted source
Andrea Zen via Scopus - Elsevier
grade
Preferred source (of 2)‎

Evidence for stable square ice from quantum Monte Carlo

Physical Review B
2016 | Journal article
EID:

2-s2.0-85001908086

Contributors: Chen, J.; Zen, A.; Brandenburg, J.G.; Alfè, D.; Michaelides, A.
Source: Self-asserted source
Andrea Zen via Scopus - Elsevier
grade
Preferred source (of 2)‎

Toward accurate adsorption energetics on clay surfaces

Journal of Physical Chemistry C
2016 | Journal article
EID:

2-s2.0-85001008958

Contributors: Zen, A.; Roch, L.M.; Cox, S.J.; Hu, X.L.; Sorella, S.; Alfè, D.; Michaelides, A.
Source: Self-asserted source
Andrea Zen via Scopus - Elsevier
grade
Preferred source (of 2)‎

Ice formation on kaolinite: Insights from molecular dynamics simulations

The Journal of Chemical Physics
2016-12-07 | Journal article
Contributors: Gabriele C. Sosso; Gareth A. Tribello; Andrea Zen; Philipp Pedevilla; Angelos Michaelides
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step

Phys. Rev. B
2016-06 | Journal article
Contributors: Andrea Zen; Sandro Sorella; Michael J. Gillan; Angelos Michaelides; Dario Alfè
Source: Self-asserted source
Andrea Zen via Crossref Metadata Search
grade
Preferred source (of 3)‎

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

2016-05 | Journal article
Contributors: Sosso GC; Chen J; Cox SJ; Fitzner M; Pedevilla P; Zen A; Michaelides A
Source: Self-asserted source
Andrea Zen via Europe PubMed Central

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

The Journal of Chemical Physics
2015-04-14 | Journal article
Contributors: Andrea Zen; Ye Luo; Guglielmo Mazzola; Leonardo Guidoni; Sandro Sorella
Source: check_circle
Crossref
grade
Preferred source (of 3)‎

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model.

2015-03 | Journal article
Contributors: Zen A; Coccia E; Gozem S; Olivucci M; Guidoni L
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations

Many-Electron Approaches in Physics, Chemistry and Mathematics
2014 | Other
Contributors: Sandro Sorella; Andrea Zen
Source: Self-asserted source
Andrea Zen via Crossref Metadata Search
grade
Preferred source (of 2)‎

Ab initio molecular dynamics with noisy forces: validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties.

2014-11 | Journal article
Contributors: Luo Y; Zen A; Sorella S
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Properties of reactive oxygen species by quantum Monte Carlo.

2014-07 | Journal article
Contributors: Zen A; Trout BL; Guidoni L
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz.

2014-03 | Journal article
Contributors: Zen A; Coccia E; Luo Y; Sorella S; Guidoni L
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

2013-10 | Journal article
Contributors: Zen A; Luo Y; Sorella S; Guidoni L
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.

2012-11 | Journal article
Contributors: Zen A; Zhelyazov D; Guidoni L
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Finite-temperature electronic simulations without the Born-Oppenheimer constraint.

2012-10 | Journal article
Contributors: Mazzola G; Zen A; Sorella S
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Comparing interfacial dynamics in protein-protein complexes: an elastic network approach.

2010 | Journal article
Contributors: Zen A; Micheletti C; Keskin O; Nussinov R
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Using dynamics-based comparisons to predict nucleic acid binding sites in proteins: an application to OB-fold domains.

2009-08 | Journal article
Contributors: Zen A; de Chiara C; Pastore A; Micheletti C
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Small- and large-scale conformational changes of adenylate kinase: a molecular dynamics study of the subdomain motion and mechanics.

2008-12 | Journal article
Contributors: Pontiggia F; Zen A; Micheletti C
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Correspondences between low-energy modes in enzymes: dynamics-based alignment of enzymatic functional families.

2008-05 | Journal article
Contributors: Zen A; Carnevale V; Lesk AM; Micheletti C
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Percolation transition in a dynamically clustered network.

2007-08 | Journal article
Contributors: Zen A; Kabakçioğlu A; Stella AL
Source: Self-asserted source
Andrea Zen via Europe PubMed Central
grade
Preferred source (of 3)‎

Peer review (12 reviews for 7 publications/grants)

Review activity for Chemical physics letters (2)
Review activity for Journal of chemical physics. (5)
Review activity for Nature computational science. (1)
Review activity for npj 2D materials and applications. (1)
Review activity for npj computational materials. (1)
Review activity for The European physical journal plus. (1)
Review activity for The journal of physical chemistry. (1)