Imagen de Portada

Automated Microsolvation for Minimum Energy Path Construction in Solution

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Türtscher, Paul L., Reiher, Markus
Formato:	Preprint
Publicado:	2025
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

Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 Framework
por: Bigting, Kevin V., et al.
Publicado: (2025)

Associative and Segregative Liquid-Liquid Phase Separation in Macromolecular Solutions
por: Tuinier, Remco, et al.
Publicado: (2025)

Interplay of Coil-Globule Transitions and Aggregation in Homopolymer Aqueous Solutions: Simulation and Topological Insights
por: Komatsu, Junichi, et al.
Publicado: (2025)

Viscosity as a Smoking Gun for Complex Formation in Solution: Fe$^{2+}$ and Mg$^{2+}$ Chlorides as Examples
por: Goswami, Amrita, et al.
Publicado: (2026)

Trap Mediated Energy Transport via Vibronic Resonance
por: Patra, Sanjoy, et al.
Publicado: (2020)

Free-Energy Analysis of Bubble Nucleation on Electrocatalytic Surfaces
por: Xie, Qingguang, et al.
Publicado: (2026)

Surface Excess Energy Governs the Non-Monotonic Behavior of Active Diffusivity with Activity
por: Arango-Restrepo, A., et al.
Publicado: (2025)

Confinement-controlled Water Engenders High Energy Density Electrochemical-double-layer Capacitance
por: Melnik, Svetlana, et al.
Publicado: (2022)

Energy Efficiency of Hydrocarbon Isomer Separation via Levi-Blow Mechanism: Benchmarking Against Conventional Methods
por: Nag, Shubhadeep, et al.
Publicado: (2025)

Potential Energy Landscape of a Flexible Water Model: Equation-of-State, Configurational Entropy, and Adam-Gibbs Relationship
por: Eltareb, Ali, et al.
Publicado: (2024)

Salt Effects on Ionic Conductivity Mechanisms in Ethylene Carbonate Electrolytes: Interplay of Viscosity and Ion-ion Relaxations
por: Teherpuria, Hema, et al.
Publicado: (2024)

Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations
por: Varghese, Sleeba, et al.
Publicado: (2025)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
por: Kojima, Takumi, et al.
Publicado: (2025)

Self-assembly of chromatic patchy particles with tetrahedrally arranged patches
por: Tarasewicz, Dariusz, et al.
Publicado: (2025)

Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
por: Gravelle, Simon, et al.
Publicado: (2025)

Automated decision-making by chemical echolocation in active droplets
por: Mukhopadhyay, Aritra K., et al.
Publicado: (2026)

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)

Activity enhances transport while competing interactions preserve structure in colloidal microphase formers
por: Serna, Horacio, et al.
Publicado: (2026)

Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
por: Müller, Simon, et al.
Publicado: (2024)

Stability and Elasticity of Ultrathin Sphere-Patterned Block Copolymer Films
por: Qiao, Le, et al.
Publicado: (2024)

IceCoder: Identification of Ice phases in molecular simulation using variational autoencoder
por: Maity, Dibyendu, et al.
Publicado: (2024)

Structural and dynamic anomalous properties of TIP4P/2005 water at extreme pressures
por: Martín-Roca, José, et al.
Publicado: (2026)

Collective Electronic Polarization Drives Charge Asymmetry at Oil-Water Interfaces
por: Amante, Gabriele, et al.
Publicado: (2026)

Effects of quenched disorder on the kinetics and pathways of phase transition in a soft colloidal system
por: Ramesh, Gadha, et al.
Publicado: (2024)

Local and Global Expansivity in Water
por: Gabriel, Jan Philipp, et al.
Publicado: (2024)

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
por: Omranpour, Amir, et al.
Publicado: (2024)

Anti-Coulomb ion-ion interactions: a theoretical and computational study
por: Wills, Alec, et al.
Publicado: (2024)

Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
por: Marcelli, Giorgia, et al.
Publicado: (2024)

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

Coarse-graining bistability with the Martini force field
por: Muratov, Alexander D., et al.
Publicado: (2024)

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

Topological origin of peak splitting in the structure factor of liquid water
por: Beaulieu, Zoé Faure, et al.
Publicado: (2026)

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)

Equipartition and the temperature of maximum density of TIP4/2005 water
por: Asthagiri, Dilipkumar N., et al.
Publicado: (2025)

Volume-Scaled Common Nearest Neighbor Clustering Algorithm with Free-Energy Hierarchy
por: Weiß, R. Gregor, et al.
Publicado: (2020)

Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: a First Principles Machine Learning Study
por: Berrens, Margaret L., et al.
Publicado: (2024)

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

Structure and Dynamic Evolution of Interfaces between Polymer Solutions and Gels and Polymer Interdiffusion: A Molecular Dynamics Study
por: Vishnu, Jude Ann, et al.
Publicado: (2024)

Non-equilibrium steady states of electrolyte interfaces
por: Bier, Markus
Publicado: (2023)