Results 101 to 110 of about 1,045,789 (293)
Carbon Chemistry in Dense Molecular Clouds: Theory and Observational Constraints [PDF]
, 1990 For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly.
Blake, Geoffrey A.
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Advanced Engineering Materials, EarlyView.High‐temperature interactions between low‐sulfur Al‐killed Mn–B steel and MgO–C refractories (0 and 50 wt% recyclates) are studied via finger immersion tests (1600 °C). Surface‐active elements influence infiltration. MgO/CaS layer forms, along with spinel and calcium silicate.
Matheus Roberto Bellé +5 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.A numerical model resulting from irreversible thermodynamics for describing transport processes is introduced, focusing on thermodynamic activity gradients as the actual driving force for diffusion. Implemented in CUDA C++ and using CalPhaD methods for determining the necessary activity data, the model accurately simulates interdiffusion in aluminum ...
Ulrich Holländer +3 more
wiley +1 more source
A Simple Model for Halogen Bond Interaction Energies
Inorganics, 2019 Halogen bonds are prevalent in many areas of chemistry, physics, and biology. We present a statistical model for the interaction energies of halogen-bonded systems at equilibrium based on high-accuracy ab initio benchmark calculations for a range of ...
Robert A. Shaw, J. Grant Hill
doaj +1 more source
60th Symposium on Theoretical Chemistry: Next-Generation Theoretical Chemistry [PDF]
This year’s Symposium for Theoretical Chemistry (STC 2024) took place in Braunschweig at the beginning of September 2024. The Symposium for Theoretical Chemistry is the most important international conference for theoretical chemistry in the German-speaking countries and takes place annually at different locations in Germany, Austria or Switzerland ...
Jacob, Christoph +4 more
openaire +1 more source
Multidisciplinary research in space sciences and engineering with emphasis on theoretical chemistry [PDF]
A broad program is reported of research in theoretical chemistry, particularly in molecular quantum and statistical mechanics, directed toward determination of the physical and chemical properties of materials, relation of these macroscopic properties to
Curtiss, C. F., Hirschfelder, J. O.
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Advanced Engineering Materials, EarlyView.It is shown that laser ablation pretreatment under oxygen‐free conditions enables copper–aluminium bonding at significantly lower deformation degrees and improved properties compared to mechanical brushing. Laser ablation further increases interface contact area and induces favourable residual stress states and microstructural compatibility ...
Khemais Barienti +11 more
wiley +1 more source
Theoretical studies in interstellar cloud chemistry [PDF]
This final report represents the completion of the three tasks under the purchase order no. SCPDE5620,1,2F. Chemical composition of gravitationally contracting, but otherwise quiescent, interstellar clouds and of interstellar clouds traversed by high ...
Chiu, Y. T., Prasad, S. S.
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The Impact of theoretical chemistry on biology [PDF]
, 2010 Els avenços en les bases dels mètodes teòrics i l'espectacular desenvolupament de la potència de càlcul han fet possible progressar enormement en el somni dels fundadors de la química, és a dir, ser capaços d'estudiar amb mètodes computacionals el ...
Luque, Francisco Javier, Orozco, Modesto
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