Results 171 to 180 of about 9,026,292 (300)

A simple neural network implementation of generalized solvation free energy for assessment of protein structural models. [PDF]

RSC Adv, 2019
Long S, Tian P.
europepmc   +1 more source

High‐Temperature Phase Transformation in a V‐9Si‐6.5B Alloy: The Kinetic and Crystallographic Pathway From V5SiB2 to V8SiB4

Advanced Engineering Materials, EarlyView.
In situ synchrotron high‐energy X‐ray diffraction reveals the real‐time high‐temperature phase evolution of a ternary V‐9Si‐6.5B alloy. The study uncovers a kinetically delayed V5SiB2 → V8SiB4 transformation governed by massive structural and chemical barriers.
Zahra Sabeti, Andreas Stark, Roja Rani Korrayi, Florian Pyczak, Georg Hasemann   +4 more
wiley   +1 more source

Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation. [PDF]

J Comput Chem
Paluch AS, Ethier JG, Varshney V.
europepmc   +1 more source

Impact of MgO Additions on the Oxidation Resistance and Compression Behavior of Vanadium Alloys

Advanced Engineering Materials, EarlyView.
An increase in oxidation resistance at 600 °C is achieved for alloys containing more than 2.5 wt.% MgO. It has been established that, along with V2O5, MgO6V2, and Mg2O7V2 are formed, which are presumed to enhance oxidative stability. Furthermore, the possible transformation of Mg‐vanadates through reaction with CO2, which presumably occurs in this ...
Ievgen Solodkyi, Mathias Galetz, Georg Hasemann, Fabian Lanoy, Emma White, Manja Krüger   +5 more
wiley   +1 more source

Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation

We develop an efficient method to compute the electrostatic component of the solvation free energy via the two-point Padé approximation. The Padé approximant uses four parameters to describe the electrostatic free energy change of the solvation process,
Shubin Liu (1262169), Weitao Yang (838638), Hao Hu (111737)   +2 more
core   +1 more source

Microstructure Modification of Additively Manufactured Mo–9Si–8B by Annealing and Its Effects on High‐Temperature Mechanical Properties

Advanced Engineering Materials, EarlyView.
Postbuild annealing systematically modifies the phase fractions and morphology of EB‐PBF processed Mo–9Si–8B. Quantitative microstructure–property correlations reveal how controlled phase evolution enhances high‐temperature compressive strength and creep resistance.
Christopher Schmidt, Yong Chen, Georg Hasemann, Benjamin Wahlmann, Carolin Körner, Manja Krüger   +5 more
wiley   +1 more source

Hybrid Cluster-Continuum Method for Single-Ion Solvation Free Energy in Acetonitrile Solvent. [PDF]

J Phys Chem A
Pliego JR.
europepmc   +1 more source

Nonpolar Solvation Free Energy from Proximal Distribution Functions. [PDF]

J Phys Chem B, 2017
Ou SC, Drake JA, Pettitt BM.
europepmc   +1 more source

Investigating the Effect of Inclination Angle and the Influence of Scan Parameters on the Appearance and Thermal and Mechanical Properties of Filigree Tension Rods of LPBF‐Manufactured NiTi Shape‐Memory Alloys

Advanced Engineering Materials, EarlyView.
This article investigates the dependence of the properties on the manufacturing orientation in the form of the inclination angle to the build plate of LPBF‐fabricated NiTi rods with a diameter of 150–220 µm. Metallographic, chemical, thermal, and mechanical characterization show behavior under identical manufacturing conditions that ranges from ...
Sandra Herzig, Michael Werner, Christian Rotsch   +2 more
wiley   +1 more source

Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics. [PDF]

Chem Sci
Wang X, Peroutka AA, Kravchuk DV, Shafer JC, Wilson RE, Servis MJ.   +5 more
europepmc   +1 more source