Nanoporous carbon for electrochemical capacitive energy storage
The urgent need for efficient energy storage devices has stimulated a great deal of research
on electrochemical double layer capacitors (EDLCs). This review aims at summarizing the …
on electrochemical double layer capacitors (EDLCs). This review aims at summarizing the …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
EL Ratkova, DS Palmer, MV Fedorov - Chemical reviews, 2015 - ACS Publications
The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …
research in theoretical and computational physical chemistry for over 40 years because it …
Recent progress toward ab initio modeling of electrocatalysis
Electrode potential is the key factor for controlling electrocatalytic reactions at
electrochemical interfaces, and moreover, it is also known that the pH and solutes (eg …
electrochemical interfaces, and moreover, it is also known that the pH and solutes (eg …
Comparative study of force-based classical density functional theory
We reexamine results obtained with the recently proposed density functional theory
framework based on forces (force-DFT)[SM Tschopp, Phys. Rev. E 106, 014115 (2022) 2470 …
framework based on forces (force-DFT)[SM Tschopp, Phys. Rev. E 106, 014115 (2022) 2470 …
[HTML][HTML] Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations
B Rotenberg - The Journal of Chemical Physics, 2020 - pubs.aip.org
Even though the computation of local properties, such as densities or radial distribution
functions, remains one of the most standard goals of molecular simulation, it still largely …
functions, remains one of the most standard goals of molecular simulation, it still largely …
Fast computation of solvation free energies with molecular density functional theory: Thermodynamic-ensemble partial molar volume corrections
VP Sergiievskyi, G Jeanmairet… - The journal of …, 2014 - ACS Publications
Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to
estimate molecule solvation free-energies, whereas conserving a fully molecular …
estimate molecule solvation free-energies, whereas conserving a fully molecular …
Noether-constrained correlations in equilibrium liquids
Liquid structure carries deep imprints of an inherent thermal invariance against a spatial
transformation of the underlying classical many-body Hamiltonian. At first order in the …
transformation of the underlying classical many-body Hamiltonian. At first order in the …
Molecular density functional theory of water
G Jeanmairet, M Levesque… - The Journal of …, 2013 - ACS Publications
Three-dimensional implementations of liquid-state theories offer an efficient alternative to
computer simulations for the atomic-level description of aqueous solutions in complex …
computer simulations for the atomic-level description of aqueous solutions in complex …
A site density functional theory for water: Application to solvation of amino acid side chains
We report a site density functional theory (SDFT) based on the conventional atomistic
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …