Imagen de Portada

Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Müller, Simon, Nevolianis, Thomas, Garcia-Ratés, Miquel, Riplinger, Christoph, Leonhard, Kai, Smirnova, Irina
Formato:	Preprint
Publicado:	2024
Materias:	Chemical Physics Soft Condensed Matter Computational Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1: Halocarbons
por: Grigorash, Daria, et al.
Publicado: (2024)

A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities
por: Grigorash, Daria, et al.
Publicado: (2025)

Thermodynamic modeling using Extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate - water system over a large range of temperatures
por: Arrad, Mouad, et al.
Publicado: (2024)

Intramolecular and water mediated tautomerism of solvated glycine
por: Zhang, Pengchao, et al.
Publicado: (2023)

Flexible framework of computing binding free energy using the energy representation theory of solution
por: Okita, Kazuya, et al.
Publicado: (2024)

Predictions of the interfacial free energy along the coexistence line from single-state calculations
por: Sanchez-Burgos, Ignacio, et al.
Publicado: (2024)

Mechanical and thermodynamic routes to the liquid-liquid interfacial tension and mixing free energy by molecular dynamics
por: Ogawa, Rei, et al.
Publicado: (2024)

Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit
por: Sanchez-Burgos, Ignacio, et al.
Publicado: (2022)

Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions
por: Okada, Kenji, et al.
Publicado: (2025)

Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein
por: Asthagiri, Dilipkumar N., et al.
Publicado: (2024)

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

Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
por: Shikata, Kokoro, et al.
Publicado: (2024)

Binding memory of liquid molecules
por: Qin, Shiyi, et al.
Publicado: (2024)

Exploring pNIPAM Lyogels: Experimental Study on Swelling Equilibria in Various Organic Solvents and Mixtures, Supported by COSMO-RS Analysis
por: Eckert, Kathrin Marina, et al.
Publicado: (2024)

Electrostatic self-assembly of neutral particles on a dielectric substrate: A theoretical study via a multiple-image method and an effective-dipole approach
por: Li, Xin, et al.
Publicado: (2024)

Interpreting effective energy barriers to membrane permeation in terms of a heterogeneous energy landscape
por: Schwindt, Nathanael S., et al.
Publicado: (2024)

Evolution of surfactant-free 'pristine' emulsions
por: Dukhin, Andrei, et al.
Publicado: (2025)

Solvent-cosolvent attraction is sufficient to induce polymer collapse in good solvent mixtures
por: Garg, Hitesh, et al.
Publicado: (2024)

Network-forming phase separation of oppositely charged polyelectrolytes forming coacervates in a solvent
por: Yuan, Jiaxing, et al.
Publicado: (2024)

Template-free precision synthesis of biphilic microdome arrays
por: Xu, Haobo, et al.
Publicado: (2025)

Tuning the water intrinsic permeability of PEGDA hydrogel membranes by adding free PEG chains of varying molar masses
por: Eddine, Malak Alaa, et al.
Publicado: (2024)

Hydrogen Bond Topology Reveals Layering of LDL-like and HDL-like Water at its Liquid/Vapor Interface
por: Jedlovszky, Pal, et al.
Publicado: (2025)

The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts
por: Berezhkovskii, Alexander M., et al.
Publicado: (2024)

Nonequilibrium Dynamics of the Helix-Coil Transition in Polyalanine
por: Conradi, Maximilian, et al.
Publicado: (2025)

A classical density functional theory for solvation across length scales
por: Bui, Anna T., et al.
Publicado: (2024)

Effect of particle and substrate wettability on evaporation-driven assembly of colloidal monolayers
por: Xie, Qingguang, et al.
Publicado: (2025)

Harvesting chemical power from cyclic environments
por: Jaiswal, Pranay, et al.
Publicado: (2025)

Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
por: de Hijes, Pablo Montero, et al.
Publicado: (2025)

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

Dielectric permittivity of water confined in stacks of charged lipid layers: extracting profiles from molecular dynamics simulations using a modified Poisson-Boltzmann equation
por: Gardré, Ludovic, et al.
Publicado: (2025)

Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy
por: Eronen, Eemeli A., et al.
Publicado: (2023)

The role of confined water in the emergence of electrostatic strong coupling as revealed by nanoseparated charged lipid layers
por: Helstroffer, Swen, et al.
Publicado: (2025)

Isotope effects in supercooled H$_2$O and D$_2$O and a corresponding-states-like rescaling of the temperature and pressure
por: Kimmel, Greg A.
Publicado: (2024)

Role of Molecular Structure in Defining the Dynamical Landscape of Deep Eutectic Solvents at Nanoscale
por: Rinesh, T., et al.
Publicado: (2025)

Three types of condensation in open wedges
por: Janek, Jiří, et al.
Publicado: (2025)

A single-particle energy-conserving dissipative particle dynamics approach for simulating thermophoresis of nanoparticles in polymer networks
por: Lu, Yu, et al.
Publicado: (2024)

Free energy, rates, and mechanism of transmembrane dimerization in lipid bilayers from dynamically unbiased molecular dynamics simulations
por: Jackel, Emil, et al.
Publicado: (2024)

Charge separation at liquid interfaces
por: Majee, Arghya, et al.
Publicado: (2023)

Extrapolation of Machine-Learning Interatomic Potentials for Organic and Polymeric Systems
por: Hooven, Natalie E., et al.
Publicado: (2025)

A Generalized Nucleation Theory for Ice Crystallization
por: Li, Maodong, et al.
Publicado: (2023)