Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems
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April 2012 |
Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
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September 2015 |
Semiempirical hybrid density functional with perturbative second-order correlation
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January 2006 |
Molecular Orbital View of Chemisorbed Carbon Monoxide
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October 1964 |
Electronic factors determining the reactivity of metal surfaces
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December 1995 |
A density functional for sparse matter
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January 2009 |
Improved lower bound on the indirect Coulomb energy
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March 1981 |
Periodic boundary conditions in ab initio calculations
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February 1995 |
Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions
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June 2018 |
Gradient Corrections in the Exchange and Correlation Energy of an Inhomogeneous Electron Gas
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November 1975 |
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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December 1982 |
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
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November 2014 |
On the large‐gradient behavior of the density functional exchange energy
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December 1986 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
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January 2004 |
Van der Waals interaction in a boron nitride bilayer
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November 2014 |
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
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June 2008 |
Nonempirical hybrid functionals for band gaps and polaronic distortions in solids
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March 2018 |
Adaptively Compressed Exchange Operator
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April 2016 |
A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
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March 2011 |
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
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June 2012 |
Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
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May 2018 |
DFT: A Theory Full of Holes?
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April 2015 |
Generalized Kohn-Sham schemes and the band-gap problem
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February 1996 |
Development of density functionals for thermochemical kinetics
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August 2004 |
First principles phonon calculations in materials science
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November 2015 |
Perspective: Fifty years of density-functional theory in chemical physics
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May 2014 |
BaZrO3
stability under pressure: The role of nonlocal exchange and correlation
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June 2020 |
CO on Pt(111) puzzle: A possible solution
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August 2002 |
A generally applicable atomic-charge dependent London dispersion correction
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April 2019 |
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
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January 2014 |
Nonempirical range-separated hybrid functionals for solids and molecules
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June 2016 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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April 2008 |
vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
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November 2021 |
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg2(dobpdc)
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April 2012 |
Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study
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October 2017 |
Perspective on density functional theory
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April 2012 |
The adiabatic connection method: a non-empirical hybrid
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January 1997 |
van der Waals interactions in density functional theory using Wannier functions: Improved and coefficients by a different approach
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February 2012 |
Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix
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January 2013 |
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
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November 2010 |
Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals
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February 2017 |
Exchange-hole dipole moment and the dispersion interaction revisited
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October 2007 |
Gap renormalization of molecular crystals from density-functional theory
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August 2013 |
Accurate surface and adsorption energies from many-body perturbation theory
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July 2010 |
Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
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June 2020 |
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks
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September 2015 |
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
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May 1976 |
Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory
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June 2010 |
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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June 1986 |
Interplanar stiffness in defect-free monocrystalline graphite
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April 2020 |
Unraveling the Ground-State Structure of BaZrO 3 by Neutron Scattering Experiments and First-Principles Calculations
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March 2020 |
Chemical accuracy for the van der Waals density functional
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December 2009 |
Nature and Strength of Interlayer Binding in Graphite
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November 2009 |
Efficient yet accurate dispersion-corrected semilocal exchange–correlation functionals for non-covalent interactions
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August 2020 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
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February 2009 |
The general theory of molecular forces
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January 1937 |
Optimized norm-conserving Vanderbilt pseudopotentials
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August 2013 |
Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
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August 2014 |
Hard and soft materials: putting consistent van der Waals density functionals to work
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January 2022 |
Van der Waals Density Functional for Layered Structures
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September 2003 |
Density-Functional Theory of the Energy Gap
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November 1983 |
Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene
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July 2018 |
First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts
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September 2009 |
van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers
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October 2015 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Fast hybrid density-functional computations using plane-wave basis sets
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February 2019 |
Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle
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January 2010 |
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
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December 1996 |
Modelling high-performing batteries with Mxenes: The case of S-functionalized two-dimensional nitride Mxene electrode
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April 2019 |
Efficient Self-Assembly in Water of Long Noncovalent Polymers by Nucleobase Analogues
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February 2013 |
Easily Implementable Nonlocal Exchange-Correlation Energy Functional
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August 1981 |
Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
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March 1996 |
Higher-accuracy van der Waals density functional
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August 2010 |
Tractable nonlocal correlation density functionals for flat surfaces and slabs
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September 2000 |
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
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June 2017 |
Electrostatics in periodic boundary conditions and real-space corrections
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March 2008 |
van der Waals Interactions in Density-Functional Theory
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January 1996 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Self-consistent cumulant expansion for the electron gas
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November 1997 |
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
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journal
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January 2017 |
Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors
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March 2021 |
uMBD: A Materials-Ready Dispersion Correction That Uniformly Treats Metallic, Ionic, and van der Waals Bonding
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January 2020 |
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations
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September 2010 |
Optimization algorithm for the generation of ONCV pseudopotentials
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November 2015 |
Density-Corrected DFT Explained: Questions and Answers
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journal
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January 2022 |
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
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August 2021 |
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
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May 2014 |
Effects of Recoil on Shake-Up Spectra in Metals
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January 1980 |
Gedanken densities and exact constraints in density functional theory
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May 2014 |
Advanced capabilities for materials modelling with Quantum ESPRESSO
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October 2017 |
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
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February 2021 |
Study of van der Waals bonding and interactions in metal organic framework materials
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March 2014 |
Electronic fluctuation and cohesion in metals
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July 1987 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Improving Results by Improving Densities: Density-Corrected Density Functional Theory
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April 2022 |
Nonlocal van der Waals density functional made simple and efficient
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January 2013 |
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals
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November 2009 |
Effect of pressure on bonding in black phosphorus
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August 1979 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
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journal
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December 2020 |
The gradient approximation to the exchange-correlation energy functional: A generalization that works
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August 1979 |
Kohn-Sham exchange potential exact to first order in ρ(K→)/
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May 1985 |
van der Waals density functional made accurate
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March 2014 |
Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
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June 2022 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
Van der Waals Forces in Solids
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September 1965 |
Hybrid Functional Study of the Structural and Electronic Properties of Co and Ni
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November 2012 |
Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding
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February 2013 |
Density-functional bridge between surfaces and interfaces
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journal
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November 2001 |
Elastic Constants of Compression‐Annealed Pyrolytic Graphite
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July 1970 |
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
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June 1980 |
Interpretation of van der Waals density functionals
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August 2014 |
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
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journal
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January 2016 |
Signatures of van der Waals binding: A coupling-constant scaling analysis
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February 2018 |
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
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journal
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June 2006 |
Simplified method for calculating the energy of weakly interacting fragments
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February 1985 |
Predicting CH/π Interactions with Nonlocal Density Functional Theory
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April 2008 |
Hydrogen Adsorption at the Graphene Surface: A vdW-DF Perspective
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journal
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January 2012 |
Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
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journal
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February 2014 |
Stacking Interactions and the Twist of DNA
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journal
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January 2008 |
Reduced-gradient analysis of van der Waals complexes
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journal
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September 2021 |
Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions
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journal
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August 2020 |
Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals
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journal
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May 2016 |
Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
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journal
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March 2013 |
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 |
X-ray diffraction data for graphite to 20 GPa
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journal
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July 1989 |
Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
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May 2008 |
Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory
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January 2010 |
Gaussian‐1 theory: A general procedure for prediction of molecular energies
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May 1989 |
Corrections to Migdal’s theorem for spectral functions: A cumulant treatment of the time-dependent Green’s function
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October 1994 |
van der Waals interaction of simple, parallel polymers
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April 2005 |
Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers
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journal
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July 2017 |
Theoretical and experimental analysis of binding in a prototypical metal-organic framework material
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February 2009 |
A density-functional model of the dispersion interaction
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October 2005 |
Explicit local exchange-correlation potentials
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October 1971 |
On the applicability of hybrid functionals for predicting fundamental properties of metals
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May 2016 |
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
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September 2007 |
Non-empirical derivation of the parameter in the B88 exchange functional
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October 2009 |
Van der Waals density functional: An appropriate exchange functional
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April 2010 |
: GGA density functional study of site preference for adsorption
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February 2008 |
CO on Pt(111): A puzzle revisited
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August 2003 |
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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August 2009 |
Generalized gradient approximation to the angle- and system-averaged exchange hole
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September 1998 |
Revised self-consistent continuum solvation in electronic-structure calculations
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February 2012 |
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
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January 2014 |
Ground-State Energy of a Many-Fermion System. II
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June 1960 |
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles
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January 2012 |
Structural evolution of amino acid crystals under stress from a non-empirical density functional
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October 2012 |
Measurement of the cleavage energy of graphite
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August 2015 |
Nonlocal van der Waals density functional: The simpler the better
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December 2010 |
Hard numbers on soft matter
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journal
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June 2003 |
Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order
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March 1988 |
Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicin
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January 2019 |
A theoretical study of the hydrogen-storage potential of (H2)4CH4in metal organic framework materials and carbon nanotubes
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October 2012 |
Fluctuation attraction in condensed matter: A nonlocal functional approach
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August 1991 |
Physisorption of nucleobases on graphene: a comparative van der Waals study
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October 2012 |
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules
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journal
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January 2020 |
Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations
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journal
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March 2021 |
Performance of a Non-Local van der Waals Density Functional on the Dissociation of H 2 on Metal Surfaces
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August 2015 |
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
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journal
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October 2011 |
Nonlocal van der Waals functionals for solids: Choosing an appropriate one
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June 2019 |
Adsorption of phenol on graphite(0001) andα−Al2O3(0001): Nature of van der Waals bonds from first-principles calculations
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October 2006 |
The exchange-correlation energy of a metallic surface
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December 1975 |
Are we van der Waals ready?
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October 2012 |
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
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March 2017 |
Potential of lateral interactions of CO on Pt (111) fitted to recent STM images
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journal
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December 2015 |
CO2/N2 separations with mixed-matrix membranes containing Mg2(dobdc) nanocrystals
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January 2013 |
Single-particle spectrum of the degenerate electron gas: I. The structure of the spectral weight function
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September 1967 |
Hydrogen Storage in Microporous Metal-Organic Frameworks
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May 2003 |
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
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June 2012 |
An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases
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May 2008 |
Van der Waals density functional theory with applications: Van Der Waals DFT
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journal
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October 2004 |
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
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August 2009 |
First-principles study of the pentacene/Cu(111) interface: Adsorption states and vacuum level shifts
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journal
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August 2009 |
A brief introduction to the ABINIT software package
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journal
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January 2005 |
Structural and excited-state properties of oligoacene crystals from first principles
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March 2016 |
van der Waals forces in density functional theory: a review of the vdW-DF method
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May 2015 |
Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion
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February 2017 |
Elasticity of single-crystalline graphite: Inelastic x-ray scattering study
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April 2007 |
Backbone-free duplex-stacked monomer nucleic acids exhibiting Watson–Crick selectivity
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July 2018 |
Pseudopotentials for high-throughput DFT calculations
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January 2014 |
Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
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September 2007 |
Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
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journal
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November 2018 |
Singularities in the X-Ray Spectra of Metals
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January 1970 |
Self-consistent hybrid functional for condensed systems
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May 2014 |
Van der Waals Interactions in DFT Made Easy by Wannier Functions
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February 2008 |
Exchange-correlation energy of a metallic surface: Wave-vector analysis
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March 1977 |
Why gold is the noblest of all the metals
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July 1995 |
Next-Generation Nonlocal van der Waals Density Functional
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July 2020 |
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice
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January 2021 |
Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries
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January 2018 |
Determination of Cleavage Energy and Efficient Nanostructuring of Layered Materials by Atomic Force Microscopy
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April 2022 |
Pair-distribution function and its coupling-constant average for the spin-polarized electron gas
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journal
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November 1992 |
Zur Theorie und Systematik der Molekularkr�fte
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March 1930 |
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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September 2012 |
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
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journal
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November 2015 |
Accurate and Efficient Method for Many-Body van der Waals Interactions
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June 2012 |
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
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November 2007 |
DFT in a nutshell
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journal
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July 2012 |
An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal–organic frameworks
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journal
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April 2022 |
Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
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journal
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May 2019 |
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
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journal
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December 2005 |
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
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journal
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March 2015 |
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
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journal
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December 2017 |
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
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October 2016 |
Generalized gradient approximation model exchange holes for range-separated hybrids
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May 2008 |
Van der Waals interaction of parallel polymers and nanotubes
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journal
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April 2005 |
Descriptions of exchange and correlation effects in inhomogeneous electron systems
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journal
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October 1979 |
Analysis of van der Waals density functional components: Binding and corrugation of benzene and C on boron nitride and graphene
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journal
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May 2013 |