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References from Electronic origin of ion-specific structural responses: The role of charge density and self-interaction error. Local targets link to admitted publications; unresolved targets remain external evidence.
Electrolyte design implications of ion-pairing in low-temperature Li metal batteries
10.1039/d1ee03422g · 2022 · External reference
Applying classical, ab initio, and machine-learning molecular dynamics simulations to the liquid electrolyte for rechargeable batteries
10.1021/acs.chemrev.1c00904 · 2022 · External reference
Chance and design—Proton transfer in water, channels and bioenergetic proteins
10.1016/j.bbabio.2006.06.017 · 2006 · External reference
Hofmeister effects in biology: Effect of choline addition on the salt-induced super activity of horseradish peroxidase and its implication for salt resistance of plants
10.1021/jp051897v · 2005 · External reference
Enhancing zinc electrode stability through pre-desolvation and accelerated charge transfer via a polyimide interface for zinc-ion batteries
10.1002/smll.202401713 · 2024 · External reference
The critical need for increased selectivity, not increased water permeability, for desalination membranes
10.1021/acs.estlett.6b00050 · 2016 · External reference
Step-by-step desolvation enables high-rate and ultra-stable sodium storage in hard carbon anodes
10.1073/pnas.2210203119 · 2022 · External reference
Ion selectivity of the apical membrane Na channel in the toad urinary bladder
10.1007/bf01868651 · 1982 · External reference
Complex interactions between molecular ions in solution and their effect on protein stability
10.1021/ja205215t · 2011 · External reference
Complex ion effects on polypeptide conformational stability: Chloride and sulfate salts of guanidinium and tetrapropylammonium
10.1021/ja201349g · 2011 · External reference
Effect of ions and other compatible solutes on enzyme activity, and its implication for biocatalysis using ionic liquids
10.1016/j.molcatb.2005.08.007 · 2005 · External reference
Structure of the nearest surrounding of the Na+ ion in aqueous solutions of its salts
10.1134/s1070363207050052 · 2007 · External reference
Perturbation of water structure due to monovalent ions in solution
10.1039/b701855j · 2007 · External reference
Hydration of sodium, potassium, and chloride ions in solution and the concept of structure maker/breaker
10.1021/jp075913v · 2007 · External reference
The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study
10.1063/1.2821956 · 2008 · External reference
Revisiting the hydration structure of aqueous Na+
10.1063/1.4975608 · 2017 · External reference
Unified approach for molecular dynamics and density-functional theory
10.1103/physrevlett.55.2471 · 1985 · External reference
Ab initio molecular dynamics. Basic theory and advanced methods. By Bominik Marx and Jürg Hutter
10.1002/anie.200904748 · 2009 · External reference
Self-consistent equations including exchange and correlation effects
10.1103/physrev.140.a1133 · 1965 · External reference
Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: An assessment of the structure and density of water at near-ambient conditions
10.1021/jp901990u · 2009 · External reference
Density, structure, and dynamics of water: The effect of van der Waals interactions
10.1063/1.3521268 · 2011 · External reference
Density and compressibility of liquid water and ice from first-principles simulations with hybrid functionals
10.1021/acs.jpclett.5b00901 · 2015 · External reference
Strongly constrained and appropriately normed semilocal density functional
10.1103/physrevlett.115.036402 · 2015 · External reference
Toward reliable density functional methods without adjustable parameters: The PBE0 model
10.1063/1.478522 · 1999 · External reference
First principles simulations of the infrared spectrum of liquid water using hybrid density functionals
10.1021/ct2000952 · 2011 · External reference
Ab initio theory and modeling of water
10.1073/pnas.1712499114 · 2017 · External reference
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
10.1063/1.5023611 · 2018 · External reference
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
10.1002/jcc.20495 · 2006 · External reference
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
10.1063/1.3382344 · 2010 · External reference
Accurate molecular Van Der Waals interactions from ground-state electron density and free-atom reference data
10.1103/physrevlett.102.073005 · 2009 · External reference
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
10.1063/1.4893377 · 2014 · External reference
Structure, dynamics, and spectral diffusion of water from first-principles molecular dynamics
10.1021/jp506120t · 2014 · External reference
Hydration structure of salt solutions from ab initio molecular dynamics
10.1063/1.4772761 · 2013 · External reference
Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory
10.1080/00268976.2014.905721 · 2014 · External reference
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
10.1080/00268976.2015.1059959 · 2015 · External reference
Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series
10.1063/1.5086939 · 2019 · External reference
Quantifying the hydration structure of sodium and potassium ions: Taking additional steps on Jacob’s Ladder
10.1039/c9cp06161d · 2020 · External reference
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals
10.1016/j.cplett.2014.04.037 · 2014 · External reference
Aqueous solvation of the chloride ion revisited with density functional theory: Impact of correlation and exchange approximations
10.1039/c9cp06821j · 2020 · External reference
End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems
2018 · External reference
Deep potential molecular dynamics: A scalable model with the accuracy of quantum mechanics
10.1103/physrevlett.120.143001 · 2018 · External reference
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
10.1016/j.cpc.2018.03.016 · 2018 · External reference
DeePMD-kit v2: A software package for deep potential models
10.1063/5.0155600 · 2023 · External reference
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
10.1016/j.cpc.2020.107206 · 2020 · External reference
Fast parallel algorithms for short-range molecular dynamics
10.1006/jcph.1995.1039 · 1995 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Ion-specific hydration structures revealed by SCAN-based ab initio simulations
10.1088/1674-1056/ae12d2 · 2025 · External reference
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
10.1016/0927-0256(96)00008-0 · 1996 · External reference
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
10.1103/physrevb.54.11169 · 1996 · External reference
From ultrasoft pseudopotentials to the projector augmented-wave method
10.1103/physrevb.59.1758 · 1999 · External reference
Maximally localized generalized Wannier functions for composite energy bands
10.1103/physrevb.56.12847 · 1997 · External reference
Maximally localized Wannier functions: Theory and applications
10.1103/revmodphys.84.1419 · 2012 · External reference
Wannier90: A tool for obtaining maximally-localised Wannier functions
10.1016/j.cpc.2007.11.016 · 2008 · External reference
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
10.1016/j.cpc.2014.05.003 · 2014 · External reference
Wannier90 as a community code: New features and applications
10.1088/1361-648x/ab51ff · 2020 · External reference
Phase diagram of a deep potential water model
10.1103/physrevlett.126.236001 · 2021 · External reference
Quantum differences between heavy and light water
10.1103/physrevlett.101.065502 · 2008 · External reference
A deep potential model with long-range electrostatic interactions
10.1063/5.0083669 · 2022 · External reference
Structural and vibrational properties of liquid water from van der Waals density functionals
10.1021/ct200329e · 2011 · External reference
Local and global effects of dissolved sodium chloride on the structure of water
10.1021/acs.jpclett.7b00239 · 2017 · External reference
