Andrea Zen

Università degli Studi di Napoli Federico II

Italy

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Articles (25)

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2020

Collaborators (16)

Peter Nagy

Budapest University of Technology and Economics

HUNGARY

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Tobias Schäfer

Vienna University of Technology

AUSTRIA

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Andrew Rosen

Assistant Professor

Princeton University

UNITED STATES

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David Willock

Reader

Cardiff University

UNITED KINGDOM

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Christoph Schran

Assistant Professor

University of Cambridge

UNITED KINGDOM

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Scott M Woodley

University College London

UNITED KINGDOM

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Matteo Salvalaglio

Professor of Molecular Systems Engineering

University College London

UNITED KINGDOM

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Clotilde S. Cucinotta

Imperial College London

UNITED KINGDOM

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Dario Alfe`

Professore di Fisica della Materia

ITALY

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Alberto Striolo

University College London

UNITED KINGDOM

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Phil Hasnip

University of York

UNITED KINGDOM

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Andreas Grüneis

TU Wien

AUSTRIA

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Aaron R. Finney

Lecturer in Materials Science

University of Liverpool

UNITED KINGDOM

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Alexey A. Sokol

UNITED KINGDOM

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Angelos Michaelides

University College London

UNITED KINGDOM

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Matt Probert

Professor in Theoretical Condensed Matter Physics

University of York

UNITED KINGDOM

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Andrea Zen

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Articles (25)

Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo

An accurate and efficient framework for modelling the surface chemistry of ionic materials

Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions

Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

Cooperative CO2 capture via oxalate formation on metal-decorated graphene

Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals

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

Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

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

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

Mechanisms of adsorbing hydrogen gas on metal decorated graphene

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

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

Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules

Materials and Molecular Modeling at the Exascale

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

Beyond GGA total energies for solids and surfaces

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

The first-principles phase diagram of monolayer nanoconfined water

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

Defect-Dependent Corrugation in Graphene

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

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

Collaborators (16)

Peter Nagy

Tobias Schäfer

Andrew Rosen

David Willock

Christoph Schran

Scott M Woodley

Matteo Salvalaglio

Clotilde S. Cucinotta

Dario Alfe`

Alberto Striolo

Phil Hasnip

Andreas Grüneis

Aaron R. Finney

Alexey A. Sokol

Angelos Michaelides

Matt Probert

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