Journal ArticleDOI
The conductor-like screening model for polymers and surfaces
TLDR
In this paper, the DMol3 COSMO method is revisited and generalized for infinite polymer and surface models with periodic boundary conditions, and a new solvent accessible surface grid construction is presented, where the grid points and weights are a continuous function for all atomic geometries.Abstract:
The DMol3 COSMO method is revisited and generalized for infinite polymer and surface models with periodic boundary conditions The procedure works also for three dimensionally periodic solid models with internal surfaces A new solvent accessible surface grid construction is presented, where the grid points and weights are a continuous function for all atomic geometries The calculated solvation energy is also continuous by consequence, which is useful for all calculations which involve geometry changes of the atomic framework The new method is tested with a few examplesread more
Citations
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Design Principles for Heteroatom-Doped Nanocarbon to Achieve Strong Anchoring of Polysulfides for Lithium-Sulfur Batteries.
TL;DR: It is proved that the chemical modification using N or O dopant significantly enhances the interaction between the carbon hosts and the polysulfide guests via dipole-dipole electrostatic interaction and thereby effectively prevents shuttle ofpolysulfides, allowing high capacity and high coulombic efficiency of Li-S batteries.
Journal ArticleDOI
COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures
TL;DR: This review presents a short delineation of the theory, the application potential and limitations of COSMO-RS, and its most important application areas.
Journal ArticleDOI
Electrocatalysis for CO2 conversion: from fundamentals to value-added products
Genxiang Wang,Junxiang Chen,Yichun Ding,Pingwei Cai,Luocai Yi,Yan Li,Yan Li,Chaoyang Tu,Yang Hou,Zhenhai Wen,Liming Dai +10 more
TL;DR: In this article, the authors present a rather comprehensive review of the recent research progress, in the view of associated value-added products upon selective electrocatalytic CO2 conversion.
Journal ArticleDOI
Cation-Induced Hydrogels of Cellulose Nanofibrils with Tunable Moduli
TL;DR: The cellulose nanofibril-based hydrogels may have a variety of biomedical and other applications, taking advantage of their biocompatibility, high porosity, high surface area, and durability in water and organic solvents.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
Journal ArticleDOI
An all‐electron numerical method for solving the local density functional for polyatomic molecules
TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.
Journal ArticleDOI
From molecules to solids with the DMol3 approach
TL;DR: In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.