Results 201 to 210 of about 22,587 (278)

Thermodynamics of calcium binding to heparin: Implications of solvation and water structuring for polysaccharide biofunctions. [PDF]

Proc Natl Acad Sci U S A
Knight BM, Gallagher CMB, Schulz MD, Edgar KJ, McNaul CD, McCutchin CA, Dove PM.   +6 more
europepmc   +1 more source

Dual‐Sabatier Optima: How Reaction Mechanism Determines Activity Volcano Map of Dual‐Atom Catalysts for Oxygen Reduction Reaction

Angewandte Chemie, EarlyView.
Dual‐atom catalysts (DACs) for oxygen reduction reaction (ORR), where the dissociative mechanism dominates, show a dual‐Sabatier optima volcano map, diverging from the classical single‐peak volcano of the associative mechanism. Potential‐dependent microkinetic modeling and interpretable machine learning rationalize experimental data and provide design ...
Jin Liu, Hao Li, Haoxiang Xu, Daojian Cheng   +3 more
wiley   +2 more sources

Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry Descriptors. [PDF]

J Chem Theory Comput
Kimber P, Mattock J, Wheeler S, Mullaney J, Beardah A, Fellows J, Jolley K, Plasser F.   +7 more
europepmc   +1 more source

A Circular and Tacticity‐Independent Crystalline Mono‐Substituted Nylon‐6 Platform: Unexpected Large Positional Effects on Crystallizability and Performance

Angewandte Chemie, EarlyView.
Methyl substitution positions on the nylon‐6 backbone markedly affect crystallizability, thermomechanical properties, and recyclability of the resulting atactic nylon‐6 variants. While γ‐methyl substitution gives an amorphous nylon, all other four methyl‐substitution positions (α, β, δ, and ε) afford, unexpectedly, crystalline nylons, showing tacticity‐
Jun‐Jie Tian, Jiyun Nam, Lili Wang, Andrea L. Baer, Ruirui Li, Maëlle T. Gace, Wei‐Feng Zheng, Clarissa Lincoln, Nicholas A. Rorrer, Eugene Y.‐X. Chen   +9 more
wiley   +2 more sources

Mechanistic Evaluation of Radical Scavenging Pathways in Ginger Phenolics: A DFT Study of 6-Gingerol, 6-Shogaol, and 6-Paradol. [PDF]

Int J Mol Sci
Lgaz H, Messali M, Lee HS.
europepmc   +1 more source

Tuning biological processes <i>via</i> co-solutes: from single proteins to protein condensates - the case of α-elastin condensation. [PDF]

Chem Sci
König B, Pezzotti S, Schwaab G, Havenith M.   +3 more
europepmc   +1 more source

From Covalent Systems to Bulk Phases: Addressing Structural Complexity with Computational NMR. [PDF]

Acc Chem Res
Saielli G.
europepmc   +1 more source

Assessment of the interaction between sodium dodecyl sulfate and trypsin enzyme through micellization and thermodynamic analysis. [PDF]

RSC Adv
Hossain MAA, Akter R, Uddin MN, Joy MTR, Ahmed B, Kumar D, Goni MA, Anis-Ul-Haque KM, Hoque MA, Malik A.   +9 more
europepmc   +1 more source

Hydrophobic Interactions in Aqueous Osmolyte Solutions: Thermodynamics of Solvation and Implication on Protein Stability. [PDF]

J Phys Chem B
Dongmo Foumthuim CJ.
europepmc   +1 more source

Solvent-Driven Modulation of Shuttling Dynamics in an Autonomous Chemically Fueled Information Ratchet. [PDF]

J Phys Chem B
Silvestri G, Fossati MP, Arrigoni F, Bertini L, Zampella G, Gioia L, Vertemara J.   +6 more
europepmc   +1 more source