Angelos Michaelides
#130,335
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British chemist
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Angelos Michaelideschemistry Degrees
Chemistry
#3019
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Physical Chemistry
#381
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#430
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Chemistry
Why Is Angelos Michaelides Influential?
(Suggest an Edit or Addition)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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