Results 41 to 50 of about 1,147,751 (192)
, 2012 A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we review an atomistic first principles perspective on CCS.
von Lilienfeld, O. A.
core +1 more source
Structure-property relationships in metal-organic frameworks for hydrogen storage [PDF]
, 2015 Experimental hydrogen isotherms on several metal-organic frameworks (IRMOF-1, IRMOF-3, IRMOF-9, ZIF-7, ZIF-8, ZIF-9, ZIF-11, ZIF-12, ZIF-CoNIm, MIL-101 (Cr), NH2-MIL-101 (Cr), NH2-MIL-101 (Al), UiO-66, UiO-67 and HKUST-1) synthesized in-house and ...
Ahmet, Ibbi +5 more
core +1 more source
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Exploration of Structure-Property Relationships
CHIMIA, 2001 Electrostriction and elasticity provide highly sensitive probes for the exploration of structure-property relationships. With the aid of modern high-resolution capacitive dilatometers reliable linear and quadratic electrostrictive constants can ...
Jürgen Schreuer
doaj
Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
, 2019 Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18 NZP compounds,
Elsässer, Christian +2 more
core +1 more source
Characterization of vertically aligned carbon nanotube forests grown on stainless steel surfaces [PDF]
, 2018 Vertically aligned carbon nanotube (CNT) forests are a particularly interesting class of nanomaterials, because they combine multifunctional properties, such as high energy absorption, compressive strength, recoverability and super-hydrophobicity with ...
Daraio, Chiara +5 more
core +3 more sources
FEBS Letters, EarlyView.This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel +13 more
wiley +1 more source
Modelling Flavour Release through Quantitative Structure Property Relationships (QSPR)
CHIMIA, 2001 The use of QSPR to explain the partition behaviour of flavour compounds in different matrices and to predict dynamic flavour release from certain food systems is described.
Andrew J. Taylor, Robert S.T. Linforth
doaj +2 more sources
Structure-Mechanical Property Relationships in Engineering Polymers
CHIMIA, 2001 An overview is given of recent work in our laboratory aimed at exploring structure-mechanical property relationships in engineering polymers. This has involved both model systems and systems with direct relevance to practical industrial problems.
Christopher J.G. Plummer +1 more
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