Results 61 to 70 of about 22,587 (278)
How the Liquid-Liquid Transition Affects Hydrophobic Hydration in Deeply Supercooled Water
, 2005 We determine the phase diagram of liquid supercooled water by extensive computer simulations using the TIP5P-E model [J. Chem. Phys. {\bf 120}, 6085 (2004)].
D. Frenkel +3 more
core +1 more source
Advanced Engineering Materials, EarlyView.Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar +7 more
wiley +1 more source
Frontiers in Molecular Biosciences, 2021 4-O-β-tri-N-acetylchitotriosyl moranoline (GN3M) is a transition-state analogue for hen egg white lysozyme (HEWL) and identified as the most potent inhibitor till date.
Makoto Ogata +3 more
doaj +1 more source
Advanced Functional Materials, EarlyView.A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing +9 more
wiley +1 more source
Application of the level-set method to the implicit solvation of nonpolar molecules
, 2008 A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104}, 527 (2006) and J.
Allen M. P. +8 more
core +1 more source
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
Theoretical Calculation on Antioxidative Activity and Solvation Effect of Phenolic Acids [PDF]
Shipin KexueIn this study, 12 phenolic acids were theoretically calculated using the M06-2X functional. To explain their antioxidant and solvation effects, bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton ...
LU Jun, GAO Han, LU Qinghua, WANG Guoze, LÜ Junli, WANG Jianhua, ZUO Wenhuan
doaj +1 more source
Ceylon Journal of Science, 2020 Coumarin and its derivatives have been found to exhibit antioxidant activities. However, a detailed description of the thermodynamics of free radical scavenge by these compounds has not received adequate attention.
I. O. Alisi, A. Uzairu, S. O. Idris
doaj +1 more source
Li+ solvation in pure, binary and ternary mixtures of organic carbonate electrolytes
, 2015 Classical molecular dynamics (MD) simulations and quantum chemical density functional theory (DFT) calculations have been employed in the present study to investigate the solvation of lithium cations in pure organic carbonate solvents (ethylene carbonate
Mossa, Stefano +3 more
core +3 more sources
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics [PDF]
, 2016 A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution.
Martínez Fernández, José Manuel +5 more
core +1 more source