Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.
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Summary
An implicit solvation approach where the interface between the quantum-mechanical solute and the surrounding environment is described by a fully continuous permittivity built up with atomic-centered "soft" spheres, able to describe accurately both neutral and charged systems.
- Type
- article
- Published
- 2017-07-03
- Cited by
- 79
- References
- 90
- OpenAlex
- https://openalex.org/W2693708985
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:3873431
Keywords
Solvation, Implicit solvation, Solvation shell, Electrolyte, Electronic structure
References
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- Libxc: A library of exchange and correlation functionals for density functional theory
- An overview on semiconductor particulate systems for photoproduction of hydrogen
- Electronic-enthalpy functional for finite systems under pressure.
- A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
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- Generalized Gradient Approximation Made Simple.
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Cited by
- Efficient Implicit Solvation Method for Full Potential DFT.
- Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations.
- DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.
- Molecular Dynamics Investigation of the Dielectric Decrement of Ion Solutions
- Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
- The electric double layer at metal-water interfaces revisited based on a charge polarization scheme.
- Continuum embeddings in condensed-matter simulations
- Implicit Solvation Using a Generalized Finite-Difference Approach in CRYSTAL: Implementation and Results for Molecules, Polymers, and Surfaces.
- Continuum models of the electrochemical diffuse layer in electronic-structure calculations.
- Supramolecular Luminescent Sensors.
- Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme.
- Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
- Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials.
- Voltage-dependent reconstruction of layered Bi2WO6 and Bi2MoO6 photocatalysts and its influence on charge separation for water splitting
- Computational Electrochemistry of Water Oxidation on Metal-Doped and Metal-Supported Defective h-BN.
- High Order Compact Multigrid Solver for Implicit Solvation Models.
- Solvent-Aware Interfaces in Continuum Solvation.
- Field-Aware Interfaces in Continuum Solvation.
- Direct observation of single organic molecules grafted on the surface of a silicon nanowire
- A first-principles roadmap and limits to design efficient supercapacitor electrode materials.
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