solvation

Documents about solvation

• Differentiable Solvation Shell Model for Rational Electrolyte Design#972722arXiv (All)
• Tutorial: Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory#1025435Universität Innsbruck
• Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions#137289OpenAlex
• Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries#609871arXiv (All)
• Solvation of carbonaceous molecules by para-H2 and ortho-D2clusters. II. Fullerenes#954417Koc University Digital Collections
• Elucidating the Solvent-Dependent Solvation and Structural Stability of Irinotecan: A Molecular Simulation Study.#67414NCBI PubMed Central
• Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework#820449arXiv (All)
• Solvation-Tuned Photoacid as a Stable Light-Driven pH Switch for CO 2 Capture and Release#308183HAL (France)
• Solvation-driven interphase engineering and mechanical failure pathways in large-scale anode-free lithium metal batteries.#159870NCBI PubMed Central
• Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics.#375318NCBI PubMed Central
• Solvation Dynamics of Thermoresponsive Polymer Films: The Influence of Salt Series in Water and Mixed Water/Methanol Atmosphere#388191HAL (France)
• Cation-π Mediated Weak Solvation Chemistry Enables Dendrite-Suppressed Gel Polymer Electrolytes#190083ScholarBank@NUS
• Cation-π Mediated Weak Solvation Chemistry Enables Dendrite-Suppressed Gel Polymer Electrolytes#190553ScholarBank@NUS
• Electrolyte additive screening for co-regulation of solvation and solid electrolyte interphase in aqueous zinc batteries.#465360NCBI PubMed Central
• Two-dimensional Mo2B2Tx MBenes for selective sensing of disease-associated VOCs in cardiovascular diagnostics#664460Digital Commons @ Michigan Tech
• Tailoring Solvation Sheaths and Interfacial Chemistry: A Review of Electrolyte Engineering for Highly Reversible Aqueous Zinc-Iodine Batteries.#317697NCBI PubMed Central
• Solvation-Mediated Ammonia Synthesis in a Nanoheterogeneous Liquid Alloy#417854Figshare
• Solvation and aggregation of polyphenylethynylene based anionic polyelectrolytes in dilute solutions#460135Digital Commons @ Michigan Tech
• Les aérosols organiques secondaires : micro-solvatation, hygroscopicité et réactivité atmosphérique des précurseurs#235284HAL (France)
• The Role of Entropy in Hydrogen Abstraction by tert-Butoxy Radicals: A Quantum Chemistry and Continuum Solvation Study#254042HAL (France)
• ELECTROLYTE DESIGN FOR LOW TEMPERATURE SODIUM METAL BATTERIES#275158ScholarBank@NUS
• The role of interfacial excess charge in the reversibility of proton and hydroxide solvation in electrocatalysis and bipolar membranes.#125399NCBI PubMed Central
• Systematic Evaluation of a Cluster-Continuum-Model Workflow to Compute the Free Energies of Solvation of Ions in Different Solvents.#174547NCBI PubMed Central
• Structure-reactivity relationship of organozincs in solution : a static-DFT and ab initio molecular dynamic study#665304HAL (France)
• Correcting for electrostatic cutoffs in free energy simulations: toward consistency between simulations with different cutoffs#954421Koc University Digital Collections
• Dispersion terms and analysis of size- and charge dependence in an enhanced poisson-boltzmann approach#460134Digital Commons @ Michigan Tech
• A Dual-Function Additive Strategy for Stabilizing Magnesium Metal Interfaces#656595İzmir Yüksek Teknoloji Enstitüsü
• Electronic appendix to thesis: Disentangling solvation and structural response in quantitative calculations of spectroscopic parameters#286306TUDOdata Dataverse OAI Archive
• The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution#1017185RI UFLA
• Electronic supporting information to Maste et al. - The Accuracy Limit of Chemical Shift Predictions for Species in Aqueous Solution#466458TUDOdata Dataverse OAI Archive
• Clustering of caffeine in water and its adsorption in activated carbon: Molecular simulations and experiments#677138HAL (France)
• Electronic supporting information to Ebbert et al. - Solvent-controlled separation of integratively self-sorted Pd2LA2LB2 coordination cages#466456TUDOdata Dataverse OAI Archive
• Replication Data for: How sensitive are protein hydration shells to electrolyte concentration and protein composition?#466463TUDOdata Dataverse OAI Archive
• Replication Data for: "Comparison of the solvation models COSMO and EC-RISM for the prediction of photoacidity in aqueous solution"#466477TUDOdata Dataverse OAI Archive
• Experimental Data for: Light-induced quantum friction of carbon nanotubes in water#278176TUDOdata Dataverse OAI Archive
• Tuning Na⁺ Solvation and Association in Fluorine-Free NaClO₄ Electrolytes via Carbonate Cosolvents#417864Figshare
• Effect of Chiral Solvent and Pressure on the Dynamic Screw-Sense Induction to Poly(quinoxaline-2,3-diyl)s#445841Kyoto University Research Information Repository
• Effect of Chiral Solvent and Pressure on the Dynamic Screw-Sense Induction to Poly(quinoxaline-2,3-diyl)s#445844Kyoto University Research Information Repository
• Impact of Solvation on the Photoisomerization Mechanism of Oxindole Switches with Electron-Donating Substituents#676783HAL (France)
• Regulating Electrolyte Solvation Structure via Trace LiPF₆ for High-Performance Sodium-Ion Batteries#298371Figshare
• Solvation of carbonaceous molecules by para-H-2 and ortho-D-2 clusters. I. Polycyclic aromatic hydrocarbons#954407Koc University Digital Collections
• Replication Data for: "Implementation of EC-RISM for ADC(2) and CC2 to Include Solvent Granularity Effects in Excited-State Energies and Gradients"#278177TUDOdata Dataverse OAI Archive
• Advancing the CL&Pol Polarizable Force Field for Accurate Modeling of Mg²⁺, Ca²⁺, and Zn²⁺ Electrolytes#291765HAL (France)
• Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions#140147Unpaywall
• Replication Data for: Photoexcitation induces translocation of a common fluorescent pH and proton-transfer probe confined in reverse micelles#207675TUDOdata Dataverse OAI Archive
• Urea disrupts lithium solvation shells : multinuclear NMR and MD insights into aqueous electrolytes based on deep eutectic solvents#205872HAL (France)
• Modarresi, H.; Modarress, H.; Dearden, J.C. Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. SAR QSAR Environ. Res. 2005, 16, 461–482.#933128QsarDB
• Nonmonotonic Screening and Solvation Dynamics of the Electrical Double Layer in Concentrated Lithium Salt Electrolytes / Xiaoting Yin, Feng Wang, Zengming Zhang, Ru-Yu Zhou, Zhaobin Chen, Tairui Wu, Li Zhang, Jun Huang, Deyin Wu, Jun Cheng, Bingwei Mao, Jiawei Yan#780288Deutsche Nationalbibliothek
• Unraveling the Complex Hydrogen-Bonding and Solvation Patterns of Fructose Tautomers via Complementary AIMD and Classical MD Simulations#664971Figshare
• Na⁺ Solvation and Association in Na(SO₃CF₃)–Dimethoxyethane Electrolytes by Large-Angle X‑Ray Scattering and DFT Calculations#347363Figshare