Results 161 to 170 of about 8,826,528 (283)

Minimum Hydration Shells of Small Polar Organic Hydrogen-Bond Acceptors in Explicit Water Clusters. [PDF]

Molecules
Romero-Montalvo E, Salazar-Barrientos JI, Guevara-Vela JM, García-García S, Francisco E, Rocha-Rinza T, Pendás ÁM.   +6 more
europepmc   +1 more source

Examining the Interchangeability of Two Different Patient‐Reported Global Assessment Measures in an Observational Axial Spondyloarthritis Cohort

Arthritis Care &Research, EarlyView.
Objective The goal of this study was to determine if patient global assessment (PGA) scores reported by patients with axial spondyloarthritis (AxSpA) before the development of the AxSpA Disease Activity Score (ASDAS) can be used as a substitute for the global item of the ASDAS formula.
Connor Vershel, Seokhun Kim, Lianne S. Gensler, Matthew A. Brown, Michael H. Weisman, Mariko L. Ishimori, Michael Ward, John D. Reveille, Mark C. Hwang   +8 more
wiley   +1 more source

Unveiling the effects of tautomerism, pH, and solvation on the UV/Vis spectrum of sulfapyridine: a joint theoretical and experimental study. [PDF]

J Mol Model
Santos JLF, Sales LCP, Souza FL, de Souza GLC, Roitberg AE, Haiduke RLA.   +5 more
europepmc   +1 more source

Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy

Advanced Engineering Materials, EarlyView.
Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang, Jianxiang Zhao, Zhaoqi Chen, Hao Gong, Yinsen Yan, Junlei Tao, Yong Yang   +6 more
wiley   +1 more source

SolvateIt: A Tool for Solvating Molecules. A Case Study of Phloroglucinol in Solution. [PDF]

J Comput Chem
Hernández-Urquieta Y, Moreno-Ceballos A, Castro ME, Melendez FJ.   +3 more
europepmc   +1 more source

Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System

Advanced Engineering Materials, EarlyView.
Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner, Anna Sophie Jelinek, Velislava Terziyska, Peter Wagatha, Wolfram Knabl, Christian Mitterer, Helmut Clemens, David Holec   +7 more
wiley   +1 more source

Quantum engineering design of Li, Na, Bi, and La-decorated Al₁₂N₁₂ nanocages from composite density functional theory perspective: toward tunable methimazole nanocarrier design for hyperthyroidism therapy. [PDF]

Nanoscale Adv
Gunawan U, Permana MR, Sudiarti T, Arif AR, Ivansyah AL.   +4 more
europepmc   +1 more source

Cryogenic Deformation Behavior of TiAl and Insights Into Embrittlement After High‐Temperature Exposure Combined With Secondary Ion Mass Spectroscopy of Near Surface Chemistry

Advanced Engineering Materials, EarlyView.
Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul, Alexander Welle, Dirk Matthiessen, Michael Oehring, Fritz Appel, Florian Pyczak   +5 more
wiley   +1 more source

Predicting Adsorbate-Solvent Interaction Energies in Zeolite Pores Using Convolutional Neural Networks with Attention Mechanisms. [PDF]

J Chem Inf Model
Shi J, Chen X, Getman RB.
europepmc   +1 more source

3D‐Printed Titanium Gyroid Scaffold Structure Integrated With Tough Hybrid Materials for Cartilage Replacement

Advanced Engineering Materials, EarlyView.
This study proposes a potential device design for joint cartilage replacement. Silica‐polytetrahydrofuran (SiO2‐PolyTHF) hybrids with customizable mechanical properties were developed to mimic the characteristics of a natural meniscus. These were synthesized through a two‐pot sol–gel hybrid process.
Yu‐Chien Lin, Gloria R. Young, Francesca Tallia, Reece N. Oosterbeek, Shaaz Ghouse, Edward Spiers, Nupur Kohli, Tom Briggs, Marc Masen, Siwei Li, Ren‐Jei Chung, Jonathan R. T. Jeffers, Julian R. Jones   +12 more
wiley   +1 more source