Angelos Michaelides

Angelos Michaelides's AcademicInfluence.com Rankings

Angelos Michaelides

Chemistry

#3019

World Rank

#3998

Historical Rank

Physical Chemistry

#381

World Rank

#430

Historical Rank

chemistry Degrees

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Chemistry

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Angelos Michaelides's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Van der Waals density functionals applied to solids (2011) (2891)
Chemical accuracy for the van der Waals density functional (2009) (2627)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. (2012) (895)
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations (2016) (499)
Perspective: How good is DFT for water? (2016) (483)
Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. (2003) (460)
Promoting transparency and reproducibility in enhanced molecular simulations (2019) (437)
A molecular perspective of water at metal interfaces. (2012) (416)
Water at Interfaces. (2016) (388)
Stone-Wales defects in graphene and other planar sp(2)-bonded materials (2009) (382)
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation. (2018) (362)
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. (2016) (352)
Quantum nature of the hydrogen bond (2011) (310)
General model for water monomer adsorption on close-packed transition and noble metal surfaces. (2003) (305)
Ice nanoclusters at hydrophobic metal surfaces. (2007) (297)
Friction of water on graphene and hexagonal boron nitride from ab initio methods: very different slippage despite very similar interface structures. (2014) (294)
Catalytic water formation on platinum: a first-principles study. (2001) (264)
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding (2012) (225)
Active sites in heterogeneous ice nucleation—the example of K-rich feldspars (2017) (210)
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides (2015) (206)
Adsorption and diffusion of water on graphene from first principles (2011) (197)
Different surface chemistries of water on Ru[0001]: from monomer adsorption to partially dissociated bilayers. (2003) (194)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. (2007) (194)
Improved description of soft layered materials with van der Waals density functional theory (2012) (187)
A one-dimensional ice structure built from pentagons. (2009) (185)
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. (2008) (178)
Hydrogen bonds and van der waals forces in ice at ambient and high pressures. (2011) (177)
The role of van der Waals forces in water adsorption on metals. (2013) (168)
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity. (2015) (165)
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. (2014) (162)
Structure and dynamics of liquid water on rutile TiO2(110) (2010) (160)
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys. (2018) (152)
Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory. (2004) (145)
A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt (2001) (145)
Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single-Atom Alloys. (2016) (144)
Water on the hydroxylated (0 0 1) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer (2008) (141)
To wet or not to wet? Dispersion forces tip the balance for water ice on metals. (2010) (141)
A Molecular Perspective of Water at Metal Interfaces (2012) (139)
Fast diffusion of water nanodroplets on graphene. (2016) (138)
Density functional theory simulations of water–metal interfaces: waltzing waters, a novel 2D ice phase, and more (2006) (134)
Insight into H 2 O -ice adsorption and dissociation on metal surfaces from first-principles simulations (2004) (127)
Insight into microscopic reaction pathways in heterogeneous catalysis (2000) (121)
Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). (2006) (120)
Surface premelting of water ice (2019) (115)
Two Dimensional Ice from First Principles: Structures and Phase Transitions. (2015) (110)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity. (2015) (109)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. (2013) (108)
Positive charge States and possible polymorphism of gold nanoclusters on reduced ceria. (2010) (108)
Development of a machine learning potential for graphene (2017) (107)
Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons (2009) (105)
Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts (2018) (104)
Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W [100]. (2003) (99)
Water dimer diffusion on Pd[111] assisted by an H-bond donor-acceptor tunneling exchange. (2004) (98)
Theory of gold on ceria. (2011) (97)
First-principles design of a single-atom–alloy propane dehydrogenation catalyst (2021) (96)
Ice formation on kaolinite: Lattice match or amphoterism? (2007) (95)
Structure of gold atoms on stoichiometric and defective ceria surfaces. (2008) (93)
Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1} (2003) (92)
Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces. (2010) (91)
An accurate and transferable machine learning potential for carbon. (2020) (89)
When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? (2005) (89)
Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. (2009) (88)
New insights into ethene epoxidation on two oxidized Ag[111] surfaces. (2003) (82)
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes (2010) (79)
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys (2018) (79)
Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation (1999) (78)
Quantum simulation of low-temperature metallic liquid hydrogen (2012) (77)
Experimental and theoretical study of oxygen adsorption structures on Ag(111) (2009) (75)
Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy (2009) (75)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. (2018) (74)
The water-benzene interaction: insight from electronic structure theories. (2009) (74)
The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals. (2014) (73)
Methyl chemisorption on Ni(111) and C-H-M multicentre bonding : a density functional theory study (1999) (70)
Solvent-Induced Proton Hopping at a Water–Oxide Interface (2014) (69)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers. (2015) (68)
c(2×2) water-hydroxyl layer on Cu(110): a wetting layer stabilized by Bjerrum defects. (2011) (67)
Ice is born in low-mobility regions of supercooled liquid water (2018) (65)
The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus. (2016) (65)
Surface energy and surface proton order of ice Ih. (2008) (64)
Influence of water on the electronic structure of metal supported graphene: Insight from van der Waals density functional theory (2012) (64)
Melting the ice: on the relation between melting temperature and size for nanoscale ice crystals. (2011) (62)
Large variation of vacancy formation energies in the surface of crystalline ice. (2011) (61)
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite (2016) (61)
Preparation, Structure, and Surface Chemistry of Ni–Au Single Atom Alloys (2016) (59)
Quantum Effects in the Diffusion of Hydrogen on Ru(0001) (2013) (57)
Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles (2018) (57)
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations. (2009) (56)
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc. (2011) (56)
Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch. (2012) (56)
Fast and accurate quantum Monte Carlo for molecular crystals (2018) (56)
Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes. (2017) (55)
Surface energy and surface proton order of the ice Ih basal and prism surfaces (2010) (52)
Nature of proton transport in a water-filled carbon nanotube and in liquid water. (2013) (52)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. (2015) (51)
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole. (2015) (51)
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics. (2011) (50)
Softened C–H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study (2001) (50)
A first principles study of CH3 dehydrogenation on Ni(111) (2000) (49)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations. (2011) (48)
A density functional theory study of CH2 and H adsorption on Ni(111) (2000) (48)
Interfacial water: a first principles molecular dynamics study of a nanoscale water film on salt. (2009) (48)
The Energy of Hydroxyl Coadsorbed with Water on Pt(111) (2011) (47)
Manipulation and control of hydrogen bond dynamics in absorbed ice nanoclusters. (2008) (47)
Hydrogenation of S to H2S on Pt(111): A first-principles study (2001) (46)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step (2016) (45)
Ice formation on kaolinite: Insights from molecular dynamics simulations. (2016) (44)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation (2017) (44)
Density functional theory study of the interaction of monomeric water with the Ag{111} surface (2004) (42)
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene. (2014) (42)
Simulating ice nucleation, one molecule at a time, with the 'DFT microscope'. (2007) (41)
Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar Microcline (2016) (41)
Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects. (2015) (41)
Trends in water monomer adsorption and dissociation on flat insulating surfaces. (2011) (40)
Significant Quantum Effects in Hydrogen Activation (2014) (40)
Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals. (2017) (40)
On thin ice: surface order and disorder during pre-melting. (2009) (40)
Machine learning potentials for complex aqueous systems made simple (2021) (39)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs (2016) (39)
Water-hydroxyl phases on an open metal surface: breaking the ice rules (2012) (39)
Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics. (2008) (39)
Visualization of hydrogen bonding and associated chirality in methanol hexamers. (2011) (36)
Density functional theory study of flat and stepped NaCl(001) (2007) (36)
Understanding the role of ions and water molecules in the NaCl dissolution process. (2013) (36)
Unravelling the origins of ice nucleation on organic crystals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc02753f (2018) (35)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface (2017) (35)
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo. (2014) (35)
First-principles study of H2O diffusion on a metal surface: H2O on Al{100} (2004) (35)
Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding. (2016) (35)
Is High-Density Amorphous Ice Simply a "Derailed" State along the Ice I to Ice IV Pathway? (2017) (34)
Interaction between water and carbon nanostructures: How good are current density functional approximations? (2019) (34)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. (2017) (34)
How strongly do hydrogen and water molecules stick to carbon nanomaterials (2017) (34)
Evidence for stable square ice from quantum Monte Carlo (2016) (33)
What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces (2017) (32)
Origins of fast diffusion of water dimers on surfaces (2020) (31)
A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces (2001) (31)
Enhancement of low-energy electron emission in 2D radioactive films. (2015) (30)
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks (2017) (30)
Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding. (2014) (30)
Reply to "Comment on 'Structure and dynamics of liquid water on rutile TiO2(110)' " (2012) (30)
The kaolinite (0 0 1) polar basal plane (2010) (29)
Local investigation of femtosecond laser induced dynamics of water nanoclusters on Cu(111). (2009) (29)
Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory. (2011) (29)
Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces. (2014) (29)
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics. (2010) (27)
Hydrogen-bonded assembly of methanol on Cu(111). (2012) (27)
Proton transfer in adsorbed water dimers. (2010) (27)
Water–Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111) (2017) (27)
Predicting heterogeneous ice nucleation with a data-driven approach (2020) (26)
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals. (2017) (25)
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures (2013) (25)
Toward Accurate Adsorption Energetics on Clay Surfaces (2016) (24)
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives. (2017) (23)
How strong is the bond between water and salt (2008) (22)
Electronic structure software. (2020) (22)
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110). (2018) (21)
Double-layer ice from first principles (2017) (21)
Strain Relief during Ice Growth on a Hexagonal Template (2019) (20)
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias. (2019) (19)
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules. (2016) (19)
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods. (2019) (18)
Nanoscience: Slippery when narrow (2016) (18)
Melting the ice one layer at a time (2017) (17)
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces. (2018) (17)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling (2020) (17)
One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes. (2018) (17)
The first-principles phase diagram of monolayer nanoconfined water (2021) (16)
Communication: ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects. (2013) (16)
Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110) (2010) (15)
Initial stages in the oxidation and reduction of the 4×4 surface oxide phase on Ag{111}: A combined density-functional theory and STM simulation study (2003) (15)
The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol. (2016) (14)
Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water (2010) (14)
Defect-Dependent Corrugation in Graphene. (2021) (14)
A Blue-Sky Approach to Understanding Cloud Formation (2016) (14)
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces. (2017) (13)
An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces (2013) (13)
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick (2022) (13)
Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect (2019) (13)
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface (2011) (12)
Anomalously Low Barrier for Water Dimer Diffusion on Cu(111). (2019) (12)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries. (2021) (11)
One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes. (2019) (11)
Corrosion control: general discussion. (2015) (11)
The quantum nature of hydrogen (2018) (10)
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. (2015) (10)
Exploring water adsorption on isoelectronically doped graphene using alchemical derivatives (2019) (9)
The color center singlet state of oxygen vacancies in TiO2. (2020) (8)
Routes to cubic ice through heterogeneous nucleation (2021) (8)
Hydration of NH_{4}^{+} in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics. (2020) (8)
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites. (2021) (8)
An Introduction to the Theory of Metal Surfaces (2007) (7)
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111). (2018) (7)
Accurate prediction of ice nucleation from room temperature water (2022) (7)
"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces. (2006) (7)
Understanding the interaction of organic corrosion inhibitors with copper at the molecular scale: Benzotriazole on Cu(110) (2021) (7)
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.R. Inderwildi, S.J. Jenkins, D.A. King) (2007) (6)
Small polarons and the Janus nature of TiO2 (110) (2019) (6)
Medium-density amorphous ice (2023) (5)
Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films. (2016) (5)
The Valency Effect on Reaction Pathways in Heterogeneous Catalysis: Insight from Density Functional Theory Calculations (2001) (5)
Exploring the Catalytic Activity of a Noble Metal: The Ag Catalyzed Ethylene Epoxidation Reaction (2007) (5)
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides. (2022) (4)
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts (2022) (4)
Tracking single adatoms in liquid in a transmission electron microscope (2022) (4)
2D ice from first principles: structures and phase transitions (2016) (3)
Sticky when wet (2018) (3)
Thermodynamics and Kinetics of Iodine Chemical Vapor Transport of GeAs (1982) (3)
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods (2018) (3)
Classical Quantum Friction at Water–Carbon Interfaces (2022) (2)
Water/oil interfacial tension reduction - an interfacial entropy driven process. (2021) (2)
How do interfaces alter the dynamics of supercooled water? (2022) (2)
First-principles study of H 2 O diffusion on a metal surface : H 2 O on Al ˆ 100 ‰ (2004) (2)
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions (2022) (2)
Anchoring Sites for Au on CeO2{111}: O Vacancy versus Ce Vacancy (2009) (1)
Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Crystals (2017) (1)
Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc ( 111 ) surfaces (2014) (1)
Hydrogenation of S to H 2 S on Pt ( 111 ) : A first-principles study (2015) (1)
Chemical physics software. (2021) (1)
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory. (2022) (1)
Erratum: Trends in water monomer adsorption and dissociation on flat insulating surfaces (Physical Chemistry Chemical Physics (2010) 13 (12447-12453) DOI 10.1039/c1cp20846b) (2011) (1)
The role of structural order in heterogeneous ice nucleation (2022) (1)
Understanding the anomalously low dielectric constant of confined water: an ab initio study (2022) (1)
Editorial: The Future of Chemical Physics Conference 2016. (2016) (1)
Observation and Characterization of Dicarbonyls on a RhCu Single-Atom Alloy. (2022) (1)
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water (2022) (1)
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation? (2022) (1)
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel. (2021) (1)
JCP Emerging Investigator Special Collection 2019. (2020) (1)
Rapid Water Diffusion at Cryogenic Temperatures through an Inchworm-like Mechanism. (2021) (1)
One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes (2018) (1)
Chemical physics of materials. (2020) (0)
Initial stages in the oxidation and reduction of the (4x4) surface-oxide phase on Ag{111}: A combined DFT and STM simulation study. (2003) (0)
Defect-dependent structure of graphene (2021) (0)
Supplemental Material — 2 D ice from first principles : structures and phase transitions (2015) (0)
Peeling back the layers: a molecular dynamics investigation into heterogeneous ice nucleation (2015) (0)
Insight into water molecules bonding on 4d metal surfaces (2008) (0)
Atomic-scale theory of wetting : structural inferences from theory & spectroscopy. (2005) (0)
Anomalously Low Barrier for Water Dimer Di ff usion on Cu ( 111 ) Cord (2019) (0)
Structure and dynamics of water nano-droplets on graphene (2012) (0)
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures (2014) (0)
Supporting Information for : “ Boosting the accuracy and speed of quantum Monte Carlo : size-consistency and timestep ” (2016) (0)
Structure and dynamics of the liquid water-ZnO$(10\bar{1}0)$ interface from first principles (2012) (0)
The role of quantum nuclear effects in hydrogen bonded crystals and their calculated NMR shielding constants (2012) (0)
Supporting information : Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory (2011) (0)
Towards the Development of Single Atom Alloy Catalysts As a Means of Escaping Linear Scaling Relations (2016) (0)
Adsorption of organic molecules at metal and metal-oxide surfaces: Theoretical challenges, concepts, and insights (2013) (0)
Towards A Predictive First Principles Understanding Of Molecular Adsorption On Graphene (2016) (0)
Ab initio Kinetic Monte Carlo Simulations of H2 Spillover Control on a Bimetallic Catalyst (2014) (0)
The quantum nature of the hydrogen bond: insight from path-integral molecular dynamics (2011) (0)
Controlling ice nucleation through surface hydrophilicity (2015) (0)
Signi fi cant Quantum E ff ects in Hydrogen Activation (2014) (0)
Water, water everywhere? (2008) (0)
1 0 M ar 2 01 7 Double-layer ice from first principles (2018) (0)
Erratum: "An accurate and transferable machine learning potential for carbon" [J. Chem. Phys. 153, 034702 (2020)]. (2022) (0)
Ab initio simulations of wet and dry interfaces (2013) (0)
PtCu Single-Atom Alloys as coke-resistant catalysts for efficient C-H activation (2017) (0)
ELABORATION, CHARACTERIZATION, AND THERMAL STABILITY OF GERMANIUM AND SILICON ARSENIDES (1980) (0)
The initial stages of NaCl dissolution: Ion or ion pair solvation? (2009) (0)
Aone-dimensional ice structurebuilt frompentagons (2009) (0)
Origins of fast diffusion of water dimers on surfaces (2020) (0)
A quantum chemistry roadmap towards highly accurate adsorption energies at ionic surfaces (2008) (0)
Water and ice at surfaces (2013) (0)
A one-dimensionalicestructurebuiltfrompentagons (2009) (0)
THERMODYNAMICS AND KINETICS OF IODINE CHEMICAL VAPOR TRANSPORT OF GERMANIUM ARSENIDE (GEAS) (1982) (0)
Supporting Information : Initial stages of salt crystal dissolution determined with ab initio molecular dynamics (2011) (0)
First Principles Simulations of Ice Nucleation at Metal Surfaces (2005) (0)
Tracking single atoms in a liquid environment (2022) (0)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation (2017) (0)
Physical origin of the high reactivity of subsurface hydrogen in heterogeneous catalysis (1999) (0)
Interfacial water: A ﬁrst principles molecular dynamics study of a nanoscale water ﬁlm on salt (2019) (0)
Proceedings of the Molecular Spectroscopy Science Meeting 2016 (2015) (0)
Using quantum Monte Carlo for the interaction of water with carbon and BN based substrates and assessing exchange-correlation functionals (2016) (0)
Title Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces : Zooming in on Kaolinite Permalink (2016) (0)
Formation of methane clathrate hydrates at elevated pressures and in the presence of nanoparticles (2018) (0)
Hydration at Highly Crowded Interfaces. (2022) (0)
Predicting reaction barriers of catalytic reactions (2002) (0)
Oxygen adsorption structures on Ag(111) (2009) (0)
2020 JCP Emerging Investigator Special Collection. (2021) (0)
Supporting Information: Simultaneous deep tunneling and classical hopping for hydrogen diﬀusion on metals (2017) (0)
Ice crystals growing on K-feldspar (microcline) have preferential orientation dictated by feldspar lattice structure (2014) (0)
The importance of van der Waals dispersion forces in ice (2010) (0)
Low-temperature metallic liquid hydrogen: an ab-initio path-integral molecular dynamics perspective (2013) (0)
Structure outweighs chemistry: Icy water at the interface with self-assembled cholesterol monolayers (2019) (0)
Methane hydrate formation in the presence of clay minerals (2017) (0)
Mechanisms of adsorbing hydrogen gas on metal decorated graphene (2022) (0)
Towards an understanding of simple reactions in heterogeneous catalysis (2001) (0)
When Seeing is Not Believing: The case of O on Ag(111) (2005) (0)
A DFT study of the interaction of monomeric water with the Ag{111} surface (2004) (0)
Catalysis and the secret world of atoms. (2001) (0)
rigins of ice nucleation on organic crystals † (2018) (0)
Thursday O 62 : Metal Substrates : Adsorption of Inorganic Molecules Time : Thursday (2008) (0)
Nuclear Quantum Effects in the Dynamics of Biologically Relevant Systems from First Principles (2016) (0)
Interfacial water: from atmospheric ice nucleation to nano-confinement (2020) (0)
Textbook adsorption at non-textbook adsorption sites: alkali atoms on alkali halide surfaces (2006) (0)
Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES (2009) (0)
INSIGHT FROM COMPUTATIONAL APPROACHES INTO WATER AT WELL-DEFINED SOLID SUBSTRATES (2021) (0)

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