Dario Alfè
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(Suggest an Edit or Addition)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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