Charge‐Compensated N‐Doped π‐Conjugated Polymers: Toward both Thermodynamic Stability of N‐Doped States in Water and High Electron Conductivity
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202203530
Abstract: The understanding and applications of electron‐conducting π‐conjugated polymers with naphtalene diimide (NDI) blocks show remarkable progress in recent years. Such polymers demonstrate a facilitated n‐doping due to the strong electron deficiency of the main polymer… read more here.
Keywords: stability doped; doped states; water; thermodynamic stability ... See more keywords
Reduced thermodynamic stability as prerequisite for aggregation of SOD1 mutants: a path through the reduction in intramolecular disulfide bonds
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-020-01911-4
Abstract: Amyotrophic lateral sclerosis is a fatal, devastating, rapidly progressive, adult onset neurodegenerative disease, which is involved in the formation of proteinaceous virulent aggregates from superoxide dismutase 1 (SOD1) as a Cu/Zn metalloenzyme in motor neurons.… read more here.
Keywords: reduction; aggregation; sod1; sod1 mutants ... See more keywords
ON THE THERMODYNAMIC STABILITY OF ILLITE AND I-S MINERALS
Sign Up to like & getrecommendations! Published in 2019 at "Clays and Clay Minerals"
DOI: 10.1007/s42860-019-00044-x
Abstract: A review of the models proffered to advance the notion of the metastability of illite shows that these models are not supported by the various data groups that have become available. Given that clay minerals… read more here.
Keywords: clay minerals; crystal size; illite; minerals thermodynamic ... See more keywords
Theoretical analysis of the explosion limits of hydrogen-oxygen mixtures and their stability
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Engineering Science"
DOI: 10.1016/j.ces.2018.08.004
Abstract: Abstract We present here a novel explanation for the explosion limits phenomenon, based on the concept of thermodynamic stability analysis of the fuel-oxidizer mixture. This concept is demonstrated by a detailed statistical thermodynamic analysis of… read more here.
Keywords: analysis explosion; explosion; explosion limits; stability ... See more keywords
Effect of thermally excited lattice vibrations on the thermodynamic stability of tungsten ditellurides WTe2 under high pressure: A first-principles investigation
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.110024
Abstract: Abstract The thermodynamic stability as a function of pressure and temperature of three WTe2 polytypes, i . e ., Td, 1 T ′ , and 2H phases, is examined using first-principles calculations, where the temperature-dependent… read more here.
Keywords: wte2; first principles; lattice vibrations; pressure ... See more keywords
The thermodynamic stability of strontium monohalides dications: A theoretical exploration of the electronic states and spectroscopic parameters of SrF2+ and SrCl2+
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.09.055
Abstract: Abstract The diatomic dications SrF2+ and SrCl2+ were investigated for the first time at a high level of theoretical approach, SA-CASSCF/MRCI. The overall energetic profile of all Λ + S states correlating with the three lowest dissociation… read more here.
Keywords: srf2 srcl2; strontium monohalides; monohalides dications; spectroscopic parameters ... See more keywords
Thermodynamic stability of biomolecules and evolution.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of theoretical biology"
DOI: 10.1016/j.jtbi.2017.05.035
Abstract: The thermodynamic stability of biomolecules in the perspective of evolution is a complex issue and needs discussion. Intra molecular bonds maintain the structure and the state of internal energy (E) of a biomolecule at "local… read more here.
Keywords: energy; stability biomolecules; biomolecules evolution; stability ... See more keywords
Structures and thermodynamic stability of cobalt molybdenum oxide (CoMoO4-II)
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2018.05.018
Abstract: Abstract This contribution reports density functional theory (DFT) calculations on structural and electronic properties of bulk and surfaces of cobalt molybdenum oxide CoMoO4-II; i.e., a material that enjoys a wide array of chemical catalytic and… read more here.
Keywords: oxygen; oxide comoo4; molybdenum oxide; thermodynamic stability ... See more keywords
Modeling thermodynamic stability of morphologies and surfaces of YF3
Sign Up to like & getrecommendations! Published in 2020 at "Surface Science"
DOI: 10.1016/j.susc.2020.121674
Abstract: Abstract Shape and size of YF3 particles are determinant in hydrothermal synthesis experiments, whereas the surfaces’ structural and thermodynamic parameters are largely unknown but are indispensable for further optimizations to the YF3 micro- and nanocrystals.… read more here.
Keywords: stability morphologies; surfaces yf3; modeling thermodynamic; morphologies surfaces ... See more keywords
Thermodynamic stability of myoglobin-poly(ethylene glycol) bioconjugates: A calorimetric study
Sign Up to like & getrecommendations! Published in 2019 at "Thermochimica Acta"
DOI: 10.1016/j.tca.2018.11.001
Abstract: Abstract PEGylated proteins are widely used for therapeutic applications, therefore a fundamental understanding of the conjugates’ structure and their behaviour in solution is essential to promote new developments in this field. In the present work,… read more here.
Keywords: myoglobin poly; poly ethylene; ethylene glycol; myoglobin ... See more keywords
Thermodynamic Stability of DNA Duplexes Comprising the Simplest T → dU Substitutions.
Sign Up to like & getrecommendations! Published in 2018 at "Biochemistry"
DOI: 10.1021/acs.biochem.8b00676
Abstract: Members of the uracil-DNA glycosylase (UDG) enzyme family recognize and bind uracil, sequestering it within the binding site pocket and catalyzing the cleavage of the base from the deoxyribose, leaving an abasic site. The recognition… read more here.
Keywords: nearest neighbor; dna; dna duplexes; stability dna ... See more keywords