Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles
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January 2012 |
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations
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September 2010 |
Lithium Diffusion in Graphitic Carbon
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March 2010 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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July 2013 |
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
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June 2010 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Van der Waals Density Functional for General Geometries
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June 2004 |
Higher-accuracy van der Waals density functional
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August 2010 |
A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications
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June 2012 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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February 2009 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Self-interaction correction to density-functional approximations for many-electron systems
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May 1981 |
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
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April 2010 |
Nature and Strength of Interlayer Binding in Graphite
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November 2009 |
Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond
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August 2003 |
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study
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May 2010 |
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
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February 2014 |
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
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September 2013 |
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
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April 2011 |
Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study
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October 2008 |
Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA
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November 2006 |
Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
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April 2012 |
Quantum Monte Carlo applied to solids
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December 2013 |
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
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June 2014 |
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- cuprates: Quantum Monte Carlo calculations
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September 2014 |
Inhomogeneous backflow transformations in quantum Monte Carlo calculations
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December 2006 |
Multideterminant Wave Functions in Quantum Monte Carlo
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June 2012 |
Intercalation of lithium into graphite and other carbons
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August 1975 |
Theoretical study of lithium graphite. I. Band structure, density of states, and Fermi-surface properties
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November 1978 |
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
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June 2007 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
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June 2001 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Projector augmented-wave method
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Ab initio molecular simulations with numeric atom-centered orbitals
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November 2009 |
The growth of AA graphite on (111) diamond
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December 2008 |
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
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February 2013 |
Accurate and Efficient Method for Many-Body van der Waals Interactions
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June 2012 |