Cover Image

The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Souetre, Maïwenn, Rotenberg, Benjamin, Jeanmairet, Guillaume
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
by: Nair, Swetha, et al.
Published: (2025)

A Molecular Density Functional Theory of aqueous electrolytic solution
by: Jeanmairet, Guillaume, et al.
Published: (2025)

Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous Solution
by: Labat, Maxime, et al.
Published: (2024)

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium Molecular Dynamics / Monte Carlo method with ions and solvent exchange
by: Kim, Jeongmin, et al.
Published: (2024)

Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
by: Labat, Maxime, et al.
Published: (2025)

High-Dimensional Operator Learning for Molecular Density Functional Theory
by: Yang, Jinni, et al.
Published: (2024)

Stochastic density functional theory for ions in a polar solvent
by: Illien, Pierre, et al.
Published: (2024)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
by: Tran, Fabien, et al.
Published: (2026)

Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Reduced Density Matrix Functional Theory And A Reduced Formulation Of Density Functional Theory
by: Fredheim, Håkon R., et al.
Published: (2025)

Quadrupolar NMR Relaxation as a Local Probe of Collective Dynamics in Aqueous Alcaline and Alcaline-Earth Chlorides Solutions
by: Wolf, Matthieu, et al.
Published: (2025)

Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
by: Mirón, Gonzalo Díaz, et al.
Published: (2024)

A Verbose Note on Density Functional Theory
by: Liu, Chang
Published: (2024)

Ensemble Time-Dependent Density Functional Theory
by: Daas, Kimberly J., et al.
Published: (2025)

Excited State Densities from Time-Dependent Density Functional Response Theory
by: Baranova, Anna, et al.
Published: (2025)

Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
by: Finley, James P.
Published: (2005)

Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
by: Mananga, Eugene Stephane, et al.
Published: (2024)

Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
by: de Camargo, Alexandre, et al.
Published: (2024)

Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
by: Li, Chen, et al.
Published: (2025)

Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
by: Konecny, Lukas, et al.
Published: (2024)

Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory
by: Remme, Roman, et al.
Published: (2026)

Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
by: Zhang, He, et al.
Published: (2023)

Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
by: Shen, Yang, et al.
Published: (2026)

Restoring the Conical Intersection Topology using Convex Density Functional Theory
by: Rossi, Federico, et al.
Published: (2026)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
by: Slattery, Samuel A., et al.
Published: (2024)

Multistate Density Functional Theory for Local and Charge-Transfer Tripdoublet States from Triplet-Free Radical Interactions
by: Liu, Chenyu, et al.
Published: (2025)

Geometric Time-Dependent Density Functional Theory
by: Cancès, Éric, et al.
Published: (2026)

Real-Time Time-Dependent Density Functional Theory for Pump-Probe Spectroscopies
by: Moitra, Torsha
Published: (2026)

Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
by: Hillers-Bendtsen, Andreas Erbs, et al.
Published: (2025)

Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
by: Panchagnula, K., et al.
Published: (2025)

Induced charges in a Thomas-Fermi metal: insights from molecular simulations
by: Nair, Swetha, et al.
Published: (2024)

Stretching bonds in Density Functional Theory without artificial symmetry breaking
by: Shi, Yuming, et al.
Published: (2023)

Noise Reduction of Stochastic Density Functional Theory for Metals
by: Vu, Jake P., et al.
Published: (2024)

Foundation for the ΔSCF Approach in Density Functional Theory
by: Yang, Weitao, et al.
Published: (2024)

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light
by: Aklilu, Yetmgeta, et al.
Published: (2026)

DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
by: Wu, Jiankun, et al.
Published: (2026)

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
by: Yao, Yi-Fan, et al.
Published: (2024)

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
by: Fouda, Adam E. A., et al.
Published: (2025)

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory
by: Hennefarth, Matthew R., et al.
Published: (2024)

Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)