Results 101 to 110 of about 179,504 (276)
Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. [PDF]
J Comput Aided Mol Des, 2022 Waibl F +4 more
europepmc +1 more source
Chitin‐Derived Carbon‐Metal Functional Materials
Advanced Functional Materials, EarlyView.Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang +7 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This study advances SafeWax, a bio‐inspired, fatty‐acids‐based superhydrophobic coating, by identifying an agriculturally compliant solvent and revealing how solvent‐controlled Fatty acid crystallization governs the coating's microscopic structure and performance.
Niv Ben‐Arie +13 more
wiley +1 more source
Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors
LiquidsThis work is a continuation of our recent work on the prediction of hydrogen-bonding (HB) interaction enthalpies. In the present work, a simple method is proposed for the prediction of the HB interaction free energies.
William E. Acree, Costas Panayiotou
doaj +1 more source
Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery
Advanced Functional Materials, EarlyView.Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang +3 more
wiley +1 more source
LiquidsPublished equilibrium mole fraction solubilities of phenothiazine in ethanol, propylene glycol and water as mono-solvents at several temperatures were investigated to find standard apparent thermodynamic quantities of dissolution mixing and solvation ...
Fleming Martínez +2 more
doaj +1 more source
Solvation free energies from neural thermodynamic integration
The Journal of Chemical PhysicsWe present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate ...
Mate, Balint +2 more
openaire +3 more sources
Advanced Functional Materials, EarlyView.Rapid microwave plasma torch engineering tunes crystal phases, carbon graphitization and oxygen‐vacancy defects in HfO2/C@C core‐shell fibrous membranes. Synergistic multi‐loss effects optimize impedance matching to deliver −65.75 dB reflection loss and a 7.37 GHz effective bandwidth for flexible electromagnetic wave absorption.
Qichao Ding +14 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This work presents a closed‐loop optimization workflow integrating CatBot, an automated synthesis and testing system, to discover NiMo hydrogen‐evolution catalysts. CatBot synthesised and evaluated 228 unique samples, identifying the best performing catalysts for transfer to nickel‐foam electrodes. The best candidate is highly active, reaching 1 Acm−2${
Paolo Vincenzo Freiesleben de Blasio +7 more
wiley +1 more source
LiquidsWe review the statistical mechanic foundations of the fundamental structure-making/breaking functions, leading to the rigorous description of the solute-induced perturbation of the solvent environment for the understanding of the solvation process of any
Ariel A. Chialvo
doaj +1 more source