Results 91 to 100 of about 346,816 (296)

Numerical Exploration of Thermal Shock Resistance in MgO–C Refractories

Advanced Engineering Materials, EarlyView.
A mesostructure‐resolved numerical framework is developed to evaluate the thermal shock resistance of MgO–C refractories. By modeling interface debonding under rapid temperature changes and introducing a modified thermal shock parameter that accounts for mesocracks, the study shows how graphite content and aggregate size influence thermal shock ...
Jishnu Vinayak Gopi, Stephan Roth, Christos G. Aneziris, Bjoern Kiefer   +3 more
wiley   +1 more source

Marked influence of the nature of chemical bond on CP-violating signature in molecular ions $\mathrm{HBr}^{+}$ and $\mathrm{HI}^{+}$

, 2004
Heavy polar molecules offer a great sensitivity to the electron Electric Dipole Moment(EDM). To guide emerging searches for EDMs with molecular ions, we estimate the EDM-induced energy corrections for hydrogen halide ions $\mathrm{HBr}^{+}$ and $\mathrm ...
A. Dalgarno, Andrei Derevianko, Boris Ravaine, H. Lefebvre-Brion, I. B. Khriplovich, I. I. Bigi, R. Stutz, Sergey G. Porsev   +7 more
core   +1 more source

Direct Metal Deposition of Graphene–Ti28Nb35.4Zr Matrix Composites With Enhanced Mechanical, Corrosion, and Biocompatibility Properties for Bone Implants

Advanced Engineering Materials, EarlyView.
Graphene nanoplatelet (0.1 wt.%) reinforcement significantly enhances the performance of β Ti‐28Nb‐35.4Zr alloy. Grain refinement, reduced water contact angle, and improved surface characteristics promote osteoblast adhesion and complete surface coverage after 7 days.
Khurram Munir, Jixing Lin, Yuncang Li, Li Zhu, Paul F. A. Wright, Cuie Wen   +5 more
wiley   +1 more source

Unraveling the molecular recognition mechanism of voriconazole and functional monomers in molecularly imprinted polymer design

South African Journal of Chemical Engineering
Molecularly imprinted polymers (MIP) offer highly selective recognition toward target analytes, yet their performance critically depends on the strength and nature of template–monomer interactions in the pre-polymerization stage.
Eko Adi Prasetyanto, Untung Gunawan, Dion Notario, Enade Perdana Istyastono, Meyliana Lukman Djaya, Shakira Aprillia Tanudjaja, Atthar Luqman Ivansyah   +6 more
doaj   +1 more source

Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

Acta Crystallographica Section E: Crystallographic Communications, 2019
The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the ...
Sang Loon Tan, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
doaj   +1 more source

DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu$_2$O$_6$

, 2017
Dynamical mean-field theory is used to study the three orbital model of the $d^3$ compound SrRu$_2$O$_6$ both with and without explicitly including the O-$p$ states. Depending on the size of the Hund's coupling $J$, at low to intermediate temperatures we
Hariki, Atsushi, Hausoel, Andreas, Kuneš, Jan, Sangiovanni, Giorgio   +3 more
core   +1 more source

The n → π* interaction: a rapidly emerging non-covalent interaction

Physical Chemistry Chemical Physics, 2015
This perspective describes the current status of a recently discovered non-covalent interaction named as the n → π* interaction, which is very weak and counterintuitive in nature.
Santosh K, Singh, Aloke, Das
openaire   +3 more sources

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Unlocking Antioxidant Potential: Interactions Between Cyanidin-3-Glucoside and Corbicula fluminea Protein

Biology
Corbicula fluminea protein (CFP) and cyanidin-3-O-glucoside (C3G) are natural nutrient fortifiers. During consumption or processing, they may interact with each other, inducing alternations in their structural and functional properties.
Sifan Guo, Xuemei Liu, Fei Wang, Yong Jiang, Lili Chen, Meilan Yuan, Li Zhao, Chunqing Bai   +7 more
doaj   +1 more source

Magnetoelectric Properties of Pb Free Bi2FeTiO6: A Theoretical Investigation

, 2017
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method.
Patra, Lokanath, Ravindran, P.
core   +1 more source