List of works by Angelos Michaelides

"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces

scientific article published on 27 July 2006

A Blue-Sky Approach to Understanding Cloud Formation

article by Ben Slater et al published October 2016 in Bulletin of the American Meteorological Society

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.

scientific article published on May 2017

A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.

scientific article published on 3 February 2010

A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt

A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces

A molecular perspective of water at metal interfaces

scientific article published on 24 July 2012

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

scientific article published on 01 October 2019

A one-dimensional ice structure built from pentagons.

scientific article published on 8 March 2009

Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory

scientific article published on 19 October 2011

Active sites in heterogeneous ice nucleation—the example of K-rich feldspars

scientific article published in Science

Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods

scientific article published on 18 January 2019

Adsorption and diffusion of water on graphene from first principles

article by Jie Ma et al published 1 July 2011 in Physical Review B

An accurate and transferable machine learning potential for carbon

scientific article published on 01 July 2020

Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy

Anomalously Low Barrier for Water Dimer Diffusion on Cu(111)

scientific article published on 09 April 2019

Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films

scientific article

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides ⬇️

article by Chiara Gattinoni & Angelos Michaelides published November 2015 in Surface Science Reports

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo. ⬇️

scientific article

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

scientific article published in April 2011

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

scholarly article in Physical Review B, vol. 93 no. 24, June 2016

Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar Microcline

scientific article (publication date: 31 March 2016)

Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys.

scientific article published on 8 January 2018

Catalytic water formation on platinum: a first-principles study

scientific article published in May 2001

Cation-controlled wetting properties of vermiculite membranes and its promise for fouling resistant oil-water separation

scientific article published on 27 February 2020

Chemical accuracy for the van der Waals density functional

scientific article published on 10 December 2009

Chemical physics of materials

scientific article published on 01 September 2020

Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

scientific article published on 01 July 2018

Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures

scientific article published on 30 January 2013

Communication: Ab initio simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effects

scientific article published on 01 January 2014

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

scientific article

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo ⬇️

scientific article published on 01 May 2015

Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single-Atom Alloys.

scientific article published on 8 January 2016

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

scientific article published on 17 October 2014

Corrosion control: general discussion

scientific article published on 01 January 2015

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

scientific article published in September 2009

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

scientific article

Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics

scientific article published on 13 June 2008

Density functional theory simulations of water–metal interfaces: waltzing waters, a novel 2D ice phase, and more

Density functional theory study of flat and stepped NaCl(001)

scholarly article in Physical Review B, vol. 76 no. 7, August 2007

Density functional theory study of the interaction of monomeric water with the Ag{111} surface

scholarly article in Physical Review B, vol. 69 no. 20, May 2004

Different Surface Chemistries of Water on Ru{0001}: From Monomer Adsorption to Partially Dissociated Bilayers

scientific article published on 01 March 2003

Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics

article

Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)

scholarly article in Physical Review B, vol. 81 no. 15, April 2010

EXPLORING THE CATALYTIC ACTIVITY OF A NOBLE METAL: THE Ag CATALYZED ETHYLENE EPOXIDATION REACTION

Editorial: The Future of Chemical Physics Conference 2016.

scientific article published on December 2016

Electronic structure software

scientific article published on 01 August 2020

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts

Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes

scientific article published on 18 May 2017

Enhancement of low-energy electron emission in 2D radioactive films

scientific article published on 15 June 2015

Evidence for stable square ice from quantum Monte Carlo ⬇️

article

Experimental and theoretical study of oxygen adsorption structures on Ag(111)

scholarly article in Physical Review B, vol. 80 no. 7, August 2009

Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives

scientific article published in October 2017

Fast and accurate quantum Monte Carlo for molecular crystals.

scientific article published on 5 February 2018

Fast diffusion of water nanodroplets on graphene.

scientific article published on 19 October 2015

Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles.

scientific article published on 5 February 2018

Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures ⬇️

scientific article published on 19 November 2014

General model for water monomer adsorption on close-packed transition and noble metal surfaces

scientific article published on 27 May 2003

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces

article

How strong is the bond between water and salt?

How strongly do hydrogen and water molecules stick to carbon nanomaterials? ⬇️

Hydrogen bonds and van der waals forces in ice at ambient and high pressures

scientific article published on 25 October 2011

Hydrogen-bonded assembly of methanol on Cu(111).

scientific article published on 25 July 2012

Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals.

scientific article published on 29 November 2017

Hydrogenation of S to H2S on Pt(111): A first-principles study

Ice formation on kaolinite: Insights from molecular dynamics simulations ⬇️

scientific article published in December 2016

Ice formation on kaolinite: Lattice match or amphoterism?

Ice is born in low-mobility regions of supercooled liquid water

article published in the Proceedings of the National Academy of Sciences of the United States of America

Ice nanoclusters at hydrophobic metal surfaces.

scientific article published on 17 June 2007

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces

scientific article

Improved description of soft layered materials with van der Waals density functional theory

scientific article published on 03 October 2012

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

scholarly article in Physical Review B, vol. 85 no. 8, February 2012

Initial stages of salt crystal dissolution determined with ab initio molecular dynamics

article

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.

scientific article published in May 2009

Insight into Microscopic Reaction Pathways in Heterogeneous Catalysis

scientific article published in 2000

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces ⬇️

scientific article published in February 2014

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

scientific article published on 01 October 2019

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

scientific article published on 01 June 2009

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs ⬇️

scientific article published on 19 May 2016

Is High-Density Amorphous Ice Simply a "Derailed" State along the Ice I to Ice IV Pathway?

scientific article

JCP Emerging Investigator Special Collection 2019

scientific article published on 01 September 2020

Large variation of vacancy formation energies in the surface of crystalline ice

scientific article published on 01 October 2011

Local Investigation of Femtosecond Laser Induced Dynamics of Water Nanoclusters on Cu(111)

scientific article published in Physical Review Letters

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys

scientific article published on 13 September 2018

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

scientific article published on 03 May 2022

Manipulation and Control of Hydrogen Bond Dynamics in Absorbed Ice Nanoclusters

scientific article published in Physical Review Letters

Melting the ice one layer at a time

scientific article published on 03 January 2017

Melting the ice: on the relation between melting temperature and size for nanoscale ice crystals.

scientific article published on 20 May 2011

Methyl chemisorption on Ni(111) and C H M multicentre bonding: a density functional theory study

article published in 1999

Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite. ⬇️

scientific article published on 06 June 2016

Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity ⬇️

scientific article published on 01 May 2015

Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers ⬇️

scientific article published on 01 May 2015

Nature of proton transport in a water-filled carbon nanotube and in liquid water

scientific article published on 01 May 2013

New Insights into Ethene Epoxidation on Two Oxidized Ag{111} Surfaces

scientific article published on 01 May 2003

Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch

scientific article published on 03 May 2012

Novel Water Overlayer Growth on Pd(111) Characterized with Scanning Tunneling Microscopy and Density Functional Theory

scientific article published in Physical Review Letters

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

scientific article published on 6 April 2016

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

scientific article published in November 2008

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

scientific article published in November 2007

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

scientific article

On thin ice: surface order and disorder during pre-melting.

scientific article published in January 2009

One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes

article by Martin Hart et al published 3 September 2018 in Angewandte Chemie

One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes

scientific article published on 6 August 2018

One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes

One-Dimensional Pnictogen Allotropes Inside Single-Wall Carbon Nanotubes

One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes

scientific article published on 06 November 2019

Origins of fast diffusion of water dimers on surfaces

scientific article published on 03 April 2020

Oxygen vacancy clusters on ceria: Decisive role of ceriumfelectrons

scholarly article in Physical Review B, vol. 79 no. 7, February 2009

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks

scientific article published on 24 April 2017

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.

scientific article published on September 2012

Perspective: How good is DFT for water? ⬇️

scientific article published on April 2016

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

scientific article published on 10 January 2019

Positive Charge States and Possible Polymorphism of Gold Nanoclusters on Reduced Ceria

scientific article published on 01 February 2010

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation

scientific article

Predicting heterogeneous ice nucleation with a data-driven approach

scientific article published on 22 September 2020

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

scientific article

Preparation, Structure, and Surface Chemistry of Ni–Au Single Atom Alloys

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

scientific article published in July 2017

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

scientific article (publication date: 2011)

Proton transfer in adsorbed water dimers

scientific article published on 25 February 2010

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation.

scientific article published on 8 January 2018

Quantum Effects in the Diffusion of Hydrogen on Ru(0001). ⬇️

scientific article published on 19 April 2013

Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces

scientific article published in Physical Review Letters

Quantum nature of the hydrogen bond

scientific article

Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface

article by Changjun Zhang & Angelos Michaelides published April 2011 in Surface Science

Quantum simulation of low-temperature metallic liquid hydrogen

scientific article published in January 2013

Reply to “Comment on `Structure and dynamics of liquid water on rutile TiO2(110)' ”

article

Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W [100]

scientific article published on 19 June 2003

Revisiting the Structure of thep(4×4)Surface Oxide on Ag(111)

scientific article published in Physical Review Letters

Significant quantum effects in hydrogen activation

scientific article

Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'.

scientific article

Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals

scientific article published on 19 September 2017

Slippery when narrow

scientific article published in Nature

Softened C–H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study

Solvent-Induced Proton Hopping at a Water-Oxide Interface ⬇️

scientific article published on 15 January 2014

Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects ⬇️

scientific article published on 12 October 2015

Sticky when wet

scientific article published on 01 April 2018

Stone-Wales defects in graphene and other planarsp2-bonded materials

scholarly article in Physical Review B, vol. 80 no. 3, July 2009

Strain Relief during Ice Growth on a Hexagonal Template.

scientific article published on 14 May 2019

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding

scientific article published on 24 March 2016

Structure and dynamics of liquid water on rutileTiO2(110)

article

Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces

scientific article published on 01 July 2014

Structure of a model TiO2 photocatalytic interface.

scientific article published on 14 November 2016

Structure of gold atoms on stoichiometric and defective ceria surfaces

scientific article published on 01 November 2008

Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1}

Surface Energy and Surface Proton Order of IceIh

scientific article published in Physical Review Letters

Surface energy and surface proton order of the ice Ih basal and prism surfaces.

scientific article

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus

scientific article published on 6 April 2016

The Energy of Hydroxyl Coadsorbed with Water on Pt(111)

article published in 2011

The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity ⬇️

scientific article published on 4 October 2015

The color center singlet state of oxygen vacancies in TiO<sub>2</sub>

scientific article published on 01 November 2020

The first-principles phase diagram of monolayer nanoconfined water

scientific article published in 2022

The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol

scientific article published on March 2016

The kaolinite (001) polar basal plane

The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals ⬇️

scientific article published in January 2013

The role of van der Waals forces in water adsorption on metals

scientific article published on 01 January 2013

The unhappy marriage of transition and noble metal atoms: A new way to enhance catalytic activity? (A perspective on: “When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver–rhodium bimetallic surfaces” by O.

The water-benzene interaction: insight from electronic structure theories.

scientific article published in April 2009

Theory of gold on ceria

scientific article

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

scientific article published in Physical Review Letters

Toward Accurate Adsorption Energetics on Clay Surfaces ⬇️

scientific article published on 31 October 2016

Trends in water monomer adsorption and dissociation on flat insulating surfaces.

scientific article

Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules ⬇️

scientific article published on 01 April 2016

Two Dimensional Ice from First Principles: Structures and Phase Transitions ⬇️

scientific article published in Physical Review Letters

Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole ⬇️

scientific article published on 24 April 2015

Understanding the role of ions and water molecules in the NaCl dissolution process.

scientific article

Unravelling the origins of ice nucleation on organic crystals

article

Van der Waals density functionals applied to solids

scholarly article in Physical Review B, vol. 83 no. 19, May 2011

Visualization of Hydrogen Bonding and Associated Chirality in Methanol Hexamers

scientific article published in Physical Review Letters

Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110)

scientific article published on 13 August 2018

Water Dimer Diffusion on Pd{111} Assisted by an H-Bond Donor-Acceptor Tunneling Exchange

scientific article published in Physical Review Letters

Water at Interfaces

scientific article published on 27 May 2016

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding ⬇️

scientific article published on 01 November 2014

Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer

Water-Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111).

scientific article published on 18 April 2017

Water-hydroxyl phases on an open metal surface: breaking the ice rules

When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?

article by Angelos Michaelides et al published November 2005 in Journal of Vacuum Science & Technology A

c(2×2)Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects

scientific article published in Physical Review Letters

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