Results 11 to 20 of about 10,169,709 (296)
Transport properties of fluids in nanochannels: bridging nano to macro [PDF]
, 2011 This paper was presented at the 3rd Micro and Nano Flows Conference (MNF2011), which was held at the Makedonia Palace Hotel, Thessaloniki in Greece.
Sofos, F +4 more
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A semantic Grid for molecular science [PDF]
, 2008 The properties of molecules have very well defined semantics and allow the creation of a semantic GRID. Markup languages (CML - Chemical Markup Language) and dictionary-based ontologies have been designed to support a wide range of applications ...
core +9 more sources
Atomistic Models and Molecular Dynamics [PDF]
, 2007 Here we show how atomistic computer simulation can help experiment unravel the rich structuralcomplexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials withimproved, tuneable or indeed new properties.
Sayle, Thi X. T., Sayle, Dean C.
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Frontiers in Chemistry, 2021 Developing models for predicting molecular properties of organic compounds is imperative for drug development and environmental safety; however, development of such models that have high predictive power and are independent of the compounds used is ...
Deliang Chen, Xiaoqing Huang, Yulan Fan
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Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach [PDF]
, 2023 Inverse molecular design allows optimization of molecules in chemical space and is promising for accelerating the development of functional molecules and materials.
Takafumi, Shiraogawa, Jun-ya, Hasegawa
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Journal of Natural Fibers, 2022 Silk plays a vital role in textiles and biomedical applications because of its surpassing mechanical properties and extraordinary bio-compatibility. Different physical and chemical methods have been proposed to reconstruct silk into desired forms and to ...
Subrata Das, Josephine David
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Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations [PDF]
, 2008 The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to
GILORMINI, Pierre +2 more
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Low Field NMR Determination of pKa Values for Hydrophilic Drugs for Students in Medicinal Chemistry
Magnetochemistry, 2017 For an interdisciplinary approach on different topics of medicinal and analytical chemistry, we applied a known experimental pKa value determination method on the field of the bench top nuclear magnetic resonance (NMR) spectrometry of some known ...
Aleksandra Zivkovic +7 more
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Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA [PDF]
, 2011 We use molecular dynamics (MD) to perform an extensive characterization of the thermo-mechanical response of a thermoset polymer composed of epoxy EPON862 and curing agent DETDA.
Strachan, Alejandro +3 more
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THE DEVELOPMENT OF TECHNOLOGY OF FOOD ADDITIVES WITH PREVENTIVE PROPERTIES
Современная наука и инновации, 2022 The investigated quantum-chemical characteristics of the molecules offlavonoids of pomace from red grapes. The optimal modes of extraction of the accompanying ingredients from grape pomace (titrable acids, sugars and other organic compounds) are ...
V. V. Sadovoy +3 more
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