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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C
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Electron transfers in chemistry and biology
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August 1985 |
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Fluids in metamorphic rocks
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Thermodynamic modelling of C–O–H fluids
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On the ionic strength and electrical conductivity of crustal brines
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December 2016 |
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DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
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July 2018 |
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Water in the deep Earth: The dielectric constant and the solubilities of quartz and corundum to 60kb and 1200°C
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March 2014 |
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Liquid microjet for photoelectron spectroscopy
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March 2009 |
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Photoemission from Liquid Aqueous Solutions
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April 2006 |
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Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
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April 2010 |
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Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations
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May 2005 |
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Electron Binding Energies of Hydrated H 3 O + and OH - : Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations
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March 2006 |
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Photoelectron Spectra of Aqueous Solutions from First Principles
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May 2016 |
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Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet
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February 2011 |
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Electrical conductivity, temperatures, and fluids in the lower crust
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November 1983 |
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Water conduction through the hydrophobic channel of a carbon nanotube
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November 2001 |
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Water in the Earth's upper mantle
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The refractive index and electronic gap of water and ice increase with increasing pressure
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May 2014 |
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Stability of hydrous silicate at high pressures and water transport to the deep lower mantle
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February 2014 |
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A first principles method to determine speciation of carbonates in supercritical water
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January 2020 |
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Dissociation of salts in water under pressure
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June 2020 |
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Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
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March 2018 |
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Ultrafast phase transitions in metastable water near liquid interfaces
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January 2009 |
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Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy
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January 2014 |
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Expansion dynamics of supercritical water probed by picosecond time-resolved photoelectron spectroscopy
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January 2015 |
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On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I
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A modified TIP3P water potential for simulation with Ewald summation
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Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
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July 1995 |
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Rationale for mixing exact exchange with density functional approximations
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December 1996 |
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
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The ionization potential of aqueous hydroxide computed using many-body perturbation theory
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July 2014 |
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First-principles electrostatic potentials for reliable alignment at interfaces and defects
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March 2017 |
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A Formulation for the Static Permittivity of Water and Steam at Temperatures from 238 K to 873 K at Pressures up to 1200 MPa, Including Derivatives and Debye–Hückel Coefficients
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July 1997 |
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Dielectric constant of supercritical water in a large pressure–temperature range
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September 2020 |
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Solvation of simple ions in water at extreme conditions
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March 2021 |
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Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
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March 2013 |
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Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions
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June 2018 |
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Theoretical calculations of heterojunction discontinuities in the Si/Ge system
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Diffusion and electrical conductivity in water at ultrahigh pressures
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Probing the electronic structure of liquid water with many-body perturbation theory
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Self-consistent hybrid functional for condensed systems
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May 2014 |
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Dynamical Screening and Ionic Conductivity in Water from Ab Initio Simulations
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October 2011 |
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Ab initio Studies of Ionization Potentials of Hydrated Hydroxide and Hydronium
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August 2013 |
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Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
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Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
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April 2018 |
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Phase Diagram of a Deep Potential Water Model
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June 2021 |
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Norm-Conserving Pseudopotentials
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November 1979 |
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Generalized Gradient Approximation Made Simple
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Dynamic Ionization of Water under Extreme Conditions
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Water in the lower continental crust: modelling magnetotelluric and seismic reflection results
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Aqueous fluids at elevated pressure and temperature: Aqueous fluids at elevated pressure and temperature
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The fate of carbon dioxide in water-rich fluids under extreme conditions
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October 2016 |
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Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
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June 2017 |
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Ice-VII inclusions in diamonds: Evidence for aqueous fluid in Earth’s deep mantle
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March 2018 |
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Slow Earthquakes and Nonvolcanic Tremor
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May 2011 |
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Fluids of the Lower Crust: Deep Is Different
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Architecture of Qbox: A scalable first-principles molecular dynamics code
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January 2008 |
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The Upper Mantle and Transition Zone
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June 2008 |
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Thermodynamics of Aqueous Species at High Temperatures and Pressures: Equations of State and Transport Theory
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January 2013 |
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Thermodynamic Modeling of Fluid-Rock Interaction at Mid-Crustal to Upper-Mantle Conditions
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January 2013 |
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Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures; revised equations of state for the standard partial molal properties of ions and electrolytes
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January 1988 |
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Fluids in the Continental Crust
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