Dario Alfè

Q: What Schools Are Affiliated With Dario Alfè

Dario Alfè is affiliated with the following schools: University of Trieste, Imperial College London, University of Oxford, University College London, Keele University, Thomas Young Centre

Dario Alfè's AcademicInfluence.com Rankings

Dario Alfè

Physics

#7363

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#9386

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Dario Alfè'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

PHON: A program to calculate phonons using the small displacement method (2009) (552)
Thermal and electrical conductivity of iron at Earth’s core conditions (2012) (512)
Perspective: How good is DFT for water? (2016) (483)
Stone-Wales defects in graphene and other planar sp(2)-bonded materials (2009) (382)
Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg(0001) surfaces (2008) (320)
Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data (2002) (267)
Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations (2001) (264)
The viscosity of liquid iron at the physical conditions of the Earth's core (1998) (244)
Phonon Density of States of Iron up to 153 Gigapascals (2001) (241)
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions (1999) (238)
Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core (2003) (218)
Adsorption and diffusion of water on graphene from first principles (2011) (197)
Hydrogen bonds and van der waals forces in ice at ambient and high pressures. (2011) (177)
Structure and dynamics of liquid iron under Earth’s core conditions (1999) (170)
Growth of dome-shaped carbon nanoislands on Ir(111): the intermediate between carbidic clusters and quasi-free-standing graphene. (2009) (167)
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. (2014) (148)
The properties of iron under core conditions from first principles calculations (2003) (146)
Melting curve of MgO from first-principles simulations. (2005) (142)
First-principles calculation of transport coefficients (1998) (139)
Gross thermodynamics of two-component core convection (2004) (136)
Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions (2012) (134)
Can the Earth's dynamo run on heat alone? (2003) (132)
Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance. (2011) (125)
Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations (2009) (117)
Thermal and electrical conductivity of solid iron and iron-silicon mixtures at Earth's core conditions (2013) (110)
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter (2004) (108)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. (2013) (108)
Development of a machine learning potential for graphene (2017) (107)
Ab initio melting curve of the fcc phase of aluminum (2002) (105)
Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core (2001) (105)
Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations. (2007) (104)
Constraints on the composition of the Earth's core from ab initio calculations (2000) (103)
Thermal stability of corrugated epitaxial graphene grown on Re(0001). (2011) (101)
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. (2012) (96)
First-principles modelling of Earth and planetary materials at high pressures and temperatures (2006) (95)
Ab initio free energy calculations on the polymorphs of iron at core conditions (2000) (94)
Crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the magic angle θ∼1.08∘ (2019) (94)
Ab initio molecular dynamics, a simple algorithm for charge extrapolation (1999) (92)
First-principles simulations of liquid Fe-S under Earth's core conditions (1998) (86)
Elasticity of CaSiO3 perovskite at high pressure and high temperature (2006) (85)
Temperature and composition of the Earth's core (2007) (83)
Assessment of density functional theory for iron(II) molecules across the spin-crossover transition. (2012) (82)
Complementary approaches to the ab initio calculation of melting properties (2001) (77)
First-principles simulations of direct coexistence of solid and liquid aluminum (2003) (76)
Calculation of properties of crystalline lithium hydride using correlated wave function theory (2009) (74)
The water-benzene interaction: insight from electronic structure theories. (2009) (74)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. (2018) (74)
Melting curve of tantalum from first principles (2007) (73)
Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations (2008) (72)
Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal (2010) (70)
Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride. (2006) (68)
Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces. (2008) (67)
Nanoscale π–π stacked molecules are bound by collective charge fluctuations (2017) (66)
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo (2005) (66)
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters. (2012) (65)
Ab initio melting curve of molybdenum by the phase coexistence method. (2007) (64)
Ab initio melting curve of copper by the phase coexistence approach. (2004) (61)
Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation (2008) (61)
Iron at Earth’s Core Conditions from First Principles Calculations (2010) (61)
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion. (2013) (60)
Melting of iron under Earth's core conditions from diffusion Monte Carlo free energy calculations. (2009) (60)
The axial ratio of hcp iron at the conditions of the Earth's inner core (2004) (57)
Melting curve of materials: theory versus experiments (2004) (57)
Fast and accurate quantum Monte Carlo for molecular crystals (2018) (56)
First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions (2000) (56)
Oxygen in the Earth's core: a first-principles study (1998) (56)
Electrical and thermal conductivity of liquid sodium from first-principles calculations (2011) (56)
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase--XIc. (2011) (56)
The kinetics of homogeneous melting beyond the limit of superheating. (2011) (54)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. (2015) (51)
Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO (2005) (51)
Direct observation of a dispersionless impurity band in hydrogenated graphene (2011) (51)
Local electronic structure and density of edge and facet atoms at Rh nanoclusters self-assembled on a graphene template. (2012) (50)
The structure of iron under the conditions of the Earth's inner core (1999) (50)
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations. (2011) (48)
First-principles simulations of lithium melting: stability of the bcc phase close to melting. (2010) (48)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step (2016) (45)
The ab initio simulation of the Earth's core (2002) (43)
The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core (2003) (43)
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene. (2014) (42)
The incorporation of water into lower-mantle perovskites: A first-principles study (2013) (42)
Constraints on the phase diagram of molybdenum from first-principles free-energy calculations (2011) (41)
Fine tuning of graphene-metal adhesion by surface alloying (2013) (41)
Bottom-up approach for the low-cost synthesis of graphene-alumina nanosheet interfaces using bimetallic alloys (2014) (39)
Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations (2008) (38)
The reconstruction of Rh(001) upon oxygen adsorption (1998) (37)
First-principles energetics of water clusters and ice: a many-body analysis. (2013) (37)
The energetics of oxide surfaces by quantum Monte Carlo (2006) (37)
First-principles calculations of elastic and electronic properties of NbB2 under pressure (2009) (36)
Lattice electrical resistivity of magnetic bcc iron from first-principles calculations (2012) (36)
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)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface (2017) (35)
Melting curve of face-centred-cubic nickel from first principles calculations (2013) (35)
How strongly do hydrogen and water molecules stick to carbon nanomaterials (2017) (34)
Elasticity of Mg2SiO4 ringwoodite at mantle conditions (2006) (34)
Interaction between water and carbon nanostructures: How good are current density functional approximations? (2019) (34)
Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water. (2013) (34)
The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain (2008) (34)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. (2017) (34)
Ab initio thermodynamics and phase diagram of solid magnesium: a comparison of the LDA and GGA. (2006) (33)
Ab initio calculations on the free energy and high P-T elasticity of face-centred-cubic iron (2008) (33)
Evidence for stable square ice from quantum Monte Carlo (2016) (33)
LETTER TO THE EDITOR: Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals (2004) (32)
Compositional instability of Earth's solid inner core (2013) (32)
On core convection and the geodynamo: Effects of high electrical and thermal conductivity (2015) (32)
Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium (2012) (31)
The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions (1998) (31)
Phonon density of states and compression behavior in iron sulfide under pressure. (2004) (31)
Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry (2010) (30)
Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding. (2014) (30)
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks (2017) (30)
Exchange-correlation energy and the phase diagram of Si (2002) (30)
Electrical resistivity of solid and liquid Cu up to 5 GPa: Decrease along the melting boundary (2017) (30)
Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study (2011) (29)
Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models. (2012) (29)
Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations (2009) (28)
Epitaxy of nanocrystalline silicon carbide on Si(111) at room temperature. (2012) (28)
The melting curve of iron from quantum mechanics calculations (2004) (27)
Communication: On the stability of ice 0, ice i, and I(h). (2014) (27)
Recent Developments in ab initio Thermodynamics (2000) (27)
Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core (2010) (26)
Diamond and $β$-tin structures of Si studied with quantum Monte Carlo calculations (2004) (26)
Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations (2015) (26)
Phonon Spectroscopy of Oriented hcp Iron (2002) (26)
Structure and elasticity of hydrous ringwoodite: A first principle investigation (2009) (26)
Saturation of electrical resistivity of solid iron at Earth’s core conditions (2016) (26)
Thermodynamics from first principles: temperature and composition of the Earth’s core (2003) (25)
Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl (2008) (25)
Melting temperature of tungsten from two ab initio approaches (2011) (25)
Ab initio calculations of the thermodynamics and phase diagram of zirconium (2008) (24)
The competition for graphene formation on Re(0001): A complex interplay between carbon segregation, dissolution and carburisation (2014) (24)
Including the effects of pressure and stress in thermodynamic functions (2014) (24)
High-temperature behavior of supported graphene: Electron-phonon coupling and substrate-induced doping (2012) (24)
Structural relaxation and low-energy properties of twisted bilayer graphene (2020) (24)
HREEL spectra of various oxygen structures on Rh( 110) (1993) (24)
Toward Accurate Adsorption Energetics on Clay Surfaces (2016) (24)
The role of steps in the dissociation of H2 on Mg(0001) (2009) (22)
High‐precision calculation of Hartree‐Fock energy of crystals (2008) (22)
Nuclear quantum effects on the high pressure melting of dense lithium. (2015) (21)
Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverage. (2007) (21)
Zero-temperature generalized phase diagram of the 4d transition metals under pressure (2008) (21)
Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer. (2005) (20)
Thermodynamic Stability of Fe/O Solid Solution at Inner‐Core Conditions (2000) (20)
Comment on "Molybdenum at high pressure and temperature: melting from another solid phase". (2008) (20)
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules. (2016) (19)
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias. (2019) (19)
On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study. (2014) (18)
Carbon Partitioning Between the Earth's Inner and Outer Core (2019) (18)
Unravelling the roles of surface chemical composition and geometry for the graphene–metal interaction through C1s core-level spectroscopy (2015) (17)
A new belt-type apparatus for neutron-based rheological measurements at gigapascal pressures (2005) (16)
Analyzing the errors of DFT approximations for compressed water systems. (2014) (16)
Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions (2009) (15)
Electronic correlations and transport in iron at Earth’s core conditions (2020) (15)
Phase stability of CaSiO 3 perovskite at high pressure and temperature : Insights from ab initio molecular dynamics (2006) (15)
Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials (2020) (15)
Ab-initio simulations of magnetic iron sulphides (2005) (15)
Assessing the inner core nucleation paradox with atomic-scale simulations (2019) (15)
Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo (2012) (14)
Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope (2011) (13)
Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band. (2009) (13)
Partitioning of Oxygen Between Ferropericlase and Earth's Liquid Core (2018) (13)
Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects. (2010) (13)
Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation. (2016) (13)
Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature. (2013) (12)
Absolute rate of thermal desorption from first-principles simulation (2006) (12)
Transport coefficients of liquids from first principles (1999) (12)
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations. (2015) (12)
Transfer of oxygen to Earth's core from a long-lived magma ocean (2020) (11)
Benchmarking DFT surface energies with quantum Monte Carlo (2009) (11)
Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate (2014) (11)
Non-local Effects on Oxygen-Induced Surface Core Level Shifts of Re(0001) (2012) (10)
Towards reconciling experimental and computational determinations of Earth's core thermal conductivity (2022) (9)
Mg partitioning between solid and liquid iron under the Earth’s core conditions (2018) (9)
Dehydrogenation of pure and Ti-doped Na 3AlH 6 surfaces from first principles calculations (2011) (9)
Translucency of Graphene to van der Waals Forces Applies to Atoms/Molecules with Different Polar Character. (2019) (9)
Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH (1996) (9)
Properties and evolution of the Earth's core and geodynamo (2007) (8)
FeO Content of Earth’s Liquid Core (2019) (8)
Petascale computing opens new vistas for quantum Monte (2011) (8)
Prospecting for water in the transition zone: d ln( Vs)/d ln( Vp) (2011) (8)
An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs (2001) (7)
The Ab Initio Melting Curve of Aluminium (2001) (7)
Pressure-induced amorphization of CuFeS2 studied by Fe-57 nuclear resonant inelastic scattering (2007) (7)
Ab initio study of the phase separation of argon in molten iron at high pressures (2006) (7)
Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations (2007) (7)
Constraints frommaterial properties on the dynamics and evolution of Earth ’ s core (2015) (6)
Tight binding molecular dynamics studies of the viscosity of liquid selenium (2000) (6)
Hydrogen Concentration Estimation Based on Density Functional Theory in Aluminum and Alpha Iron under Gaseous Hydrogen Environments (2012) (6)
Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase. (2014) (5)
Interfacial two-dimensional oxide enhances photocatalytic activity of graphene/titania via electronic structure modification (2020) (5)
Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio (2002) (5)
First experimental tests at the new synchrotron radiation facility ELETTRA in Trieste (1994) (5)
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations (2013) (4)
Erratum: High-temperature behavior of supported graphene: Electron-phonon coupling and substrate-induced doping (Physical Review B - Condensed Matter and Materials Physics (2012) 86 (161402) DOI: 10.1103/PhysRevB.86.161402) (2016) (4)
Free Energies of Fe‐O‐Si Ternary Liquids at High Temperatures and Pressures: Implications for the Evolution of the Earth's Core Composition (2022) (4)
Unusual reversibility in molecular break-up of PAHs: the case of pentacene dehydrogenation on Ir(111) (2020) (4)
Imaging photoelectron spectromicroscopy: Biological and materials science applications (1994) (4)
Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg 3 Al 2 Si 3 O 12 Pyrope (2011) (4)
The structure and phase stability of CO adsorbates on Rh(110) (1996) (4)
Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction (2015) (3)
Structural, vibrational and thermodynamic properties of MgSiO and MgSiO minerals from first-principles simulations (2015) (3)
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods (2018) (3)
Ab-initio melting curve and principal Hugoniot of tantalum (2008) (3)
A simple tight-binding model for the study of 4d transition metals under pressure (2011) (3)
The stability of bcc iron in the Earth's core (2003) (3)
Publisher's Note: Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene [Phys. Rev. Lett. 103, 166101 (2009)] (2009) (3)
Determining the Chemical Reactivity Trends of Pd/Ru(0001) Pseudomorphic Overlayers: Core-Level Shift Measurements and DFT Calculations (2010) (3)
Erratum: High-temperature behavior of supported graphene: Electron-phonon coupling and substrate-induced doping [Phys. Rev. B86, 161402(R) (2012)] (2016) (2)
Atomic Undercoordination in Ag Islands on Ru(0001) Grown via Size-Selected Cluster Deposition: An Experimental and Theoretical High-Resolution Core-Level Photoemission Study (2021) (2)
Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals (2008) (2)
First-principles energetics of water: a many-body analysis (2013) (1)
High-pressure phonon spectroscopies of oriented hcp iron. (2004) (1)
Mg partitioning between solid and liquid iron under extreme conditions (2018) (1)
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case. (2021) (1)
Tutorial on calculating phonons : comparing the linear response and the small displacement methods (2007) (1)
Theory and Practice – The Ab Initio Treatment of High-Pressure and -Temperature Mineral Properties and Behavior (2007) (1)
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory. (2022) (1)
Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations (2021) (1)
The energetics of water on oxide surfaces by quantum Monte Carlo (2006) (1)
Thermodynamics of liquid iron under Earth's core conditions (2002) (1)
First Principles Study of Two Rhodium Surfaces upon Carbon-Monoxide and Oxygen Adsorption (1997) (1)
Oxidation at the sub-nanoscale: oxygen adsorption on graphene-supported size-selected Ag clusters (2022) (1)
Structure of graphene and a surface carbide grown on the (0001) surface of rhenium (2020) (1)
Benchmarking DFT surface energies with quantum Monte (2009) (1)
Earth’s ancient dynamo with silicon precipitation (2022) (1)
The Ab Initio Treatment of High-Pressure and High-Temperature Mineral Properties and Behavior (2015) (1)
An ab initio study of the relative stabilities and equations of state of Fe 3 S polymorphs (2005) (1)
Powering Earth's Ancient Dynamo With Silicon Precipitation (2022) (1)
Supporting Information for : “ Boosting the accuracy and speed of quantum Monte Carlo : size-consistency and timestep ” (2016) (0)
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures (2014) (0)
Ju l 2 00 2 Electron correlation and the phase diagram of Si (2022) (0)
C and Si in the core-an experimental and ab initio approach (2003) (0)
Axial ratio and elastic constants of hcp Fe under Earth's core conditions (2004) (0)
Phase stability and elasticity of CaSiO$_3$ perovskite at high pressure and high temperature from Ab inito molecular dynamic calculations (2006) (0)
Novel quantum Monte Carlo technique with linear scaling. (2004) (0)
Structural , vibrational and thermodynamic properties of 1 Mg 2 SiO 4 and MgSiO 3 minerals from first-principles 2 simulations (2014) (0)
Introductory remarks Michael Gillan (2010) (0)
Constraints on temperature and composition of the Earth's core (2004) (0)
A ug 2 00 1 The Ab Initio Melting Curve of Aluminium (2008) (0)
The Structure and Properties of Iron in the Core (2002) (0)
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>B</mml:mi><mml:mn>1</mml:mn><mml:mtext>−</mml:mtext><mml:mi>B</mml:mi><mml:mn>2</mml:mn></mml:mrow></mml:math> phase transition of ferropericlase at planetary interior conditions (2022) (0)
The Reconstruction of the Rh(001) Surface upon Oxygen Adsorption (1997) (0)
PHYS 419-Melting of iron at Earth's core conditions from quantum Monte Carlo free energy calculations (2009) (0)
ThermalandelectricalconductivityofironatEarth's core conditions (2012) (0)
Beyond GGA total energies for solids and surfaces. (2022) (0)
Chemical equilibrium in the Earth's core (2019) (0)
Ju l 2 00 1 Iron under Earth ’ s core conditions : Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations (2008) (0)
Probing the nucleation of iron in Earth’s core using MD simulations of supercooled liquids (2021) (0)
Improving CASINO performance for models with large number of electrons (2009) (0)
Theviscosityof liquid iron at thephysical conditions of theEarth ’ score (1998) (0)
Ab initio thermodynamics: temperature and composition of the Earth's core (2003) (0)
Effect of pressure on the structure and compressibility of hydrous ringwoodite: a first principle investigation (2008) (0)
Earth's Core-Mantle equilibrium and a heat sink at the Core Mantle Boundary (2016) (0)
Hydrogen-Helium Solubility in Gas Giant Interiors (2014) (0)
Vibrational properties in TCP phases from first-principles calculations (2011) (0)
New avenues for quantum Monte Carlo Techniques. (2004) (0)
Exploring 2D materials at surfaces through synchrotron-based core-level photoelectron spectroscopy (2023) (0)
2 1 Fe b 20 05 Quantum Monte Carlo calculations of the structural properties and the B 1-B 2 phase transition of MgO (2005) (0)
Mechanisms of adsorbing hydrogen gas on metal decorated graphene (2022) (0)
Transport properties of the Earth's core (2013) (0)
Featured Presentation: Transformations in Earth Materials: Electronic, Magnetic, and Structural Transitions (2002) (0)
First experimental tests on surfaces and interfaces with ultrabright synchrotron radiation at ELETTRA - Trieste and SRRC-Taiwan (1995) (0)
Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core (2023) (0)
Ab Initio Molcular Dynamics Study of the High-Temperature Elastic Constants of hcp-Iron at Inner-Core pressures. (2004) (0)
Correction: Unusual reversibility in molecular break-up of PAHs: the case of pentacene dehydrogenation on Ir(111) (2021) (0)
The growth of carbon-based materials by supersonic beam epitaxy: experiments, theory and calculations (2014) (0)
Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids (2021) (0)
2 2 N ov 2 00 1 Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth ’ s core (2001) (0)
Constraining the Si composition and thermal history of Earth's liquid core from ab initio calculations (2022) (0)
Ideal Solution Theory (2007) (0)
Interplay among Hydrogen Chemisorption, Intercalation, and Bulk Diffusion at the Graphene-Covered Ni(111) Crystal (2023) (0)
lattice dynamics calculations on the combined effect of temperature and ilicon on the stability of different iron phases in the Earth ’ s inner core lexander (2009) (0)
Introductory remarks (2010) (0)
Materials and Molecular Modeling at the Exascale (2022) (0)
Deformation and Rheology of Geological Materials to 5 GPa. (2004) (0)
The Energy Crisis in the Earth's Core (Invited) (2013) (0)
Using quantum Monte Carlo for the interaction of water with carbon and BN based substrates and assessing exchange-correlation functionals (2016) (0)
Diamond and b-tin structures of Si studied with quantum Monte Carlo calculations (2004) (0)
Melting of iron at Earth's core conditions from quantum Monte Carlo free energy calculations (2009) (0)
Acknowledgment of Reviewers, 2018 (2018) (0)

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Dario Alfè is affiliated with the following schools: