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Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations. [PDF]
Commun ChemBrasnett C +4 more
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Adaptive CVgen: Leveraging reinforcement learning for advanced sampling in protein folding and chemical reactions. [PDF]
Proc Natl Acad Sci U S AShen W, Wan K, Li D, Gao H, Shi X.
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‘Acceleration’ of Chemical Reactions
Nature, 1956IN a recent monograph on the thermodynamics of irreversible processes, Prigogine1 has investigated in some detail the time variation of the entropy production (d2S/dt 2). An examination of the implications of the general theory for the case of a chemical reaction leads to some interesting new concepts.
Raw, C. J. G., Yourgrau, W.
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Nonadiabatic chemical reactions
Computer Physics Communications, 2005A mixed quantum-classical approach where the environment is treated classically and the reactive degrees of freedom are considered to be quantum mechanical can be used to describe many chemical reactions, such as proton and electron transfer processes.
SERGI, ALESSANDRO, Kapral, Raymond
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Chemical Society Reviews, 2017
Guest editors Xueming Yang, David Clary and Daniel Neumark introduce the chemical reaction dynamics themed issue of Chemical Society Reviews .
Xueming Yang +2 more
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Guest editors Xueming Yang, David Clary and Daniel Neumark introduce the chemical reaction dynamics themed issue of Chemical Society Reviews .
Xueming Yang +2 more
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Science, 1987
Layer aluminosilicates catalyze reactions in numerous ways. They stabilize high-energy intermediates. They can store energy in their lattice structures and can release it in the form of chemical energy. They can catalyze redox reactions and can serve as photocatalytic devices. They often exhibit high surface acidity.
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Layer aluminosilicates catalyze reactions in numerous ways. They stabilize high-energy intermediates. They can store energy in their lattice structures and can release it in the form of chemical energy. They can catalyze redox reactions and can serve as photocatalytic devices. They often exhibit high surface acidity.
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Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions
Faraday Discussions of the Chemical Society, 1987The concept of a reaction path which continuously describes the transformation of reactants to products is firmly embedded in the lore of chemistry. A formal definition of the reaction path for a general molecular system was proposed by Fukui in 1970 as the path of steepest descent in mass-weighted cartesian coordinates from the transition state to ...
Thom. H. Dunning +2 more
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2000
The numerical simulation of flows with chemical reactions, in particular with turbulent combustions, is still one of the most difficult challenge in scientific computing. Because of the limitation of CPU time and memory resources the resolution of all length and time scales for realistic applications is still impossible. But due to the extensive use of
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The numerical simulation of flows with chemical reactions, in particular with turbulent combustions, is still one of the most difficult challenge in scientific computing. Because of the limitation of CPU time and memory resources the resolution of all length and time scales for realistic applications is still impossible. But due to the extensive use of
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2015
The book discusses the sciences of operations, converting raw materials into desired products on an industrial scale by applying chemical transformations and other industrial technologies. Basics of chemical technology combining chemistry, physical transport, unit operations and chemical reactors are thoroughly prepared for an easy understanding.
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The book discusses the sciences of operations, converting raw materials into desired products on an industrial scale by applying chemical transformations and other industrial technologies. Basics of chemical technology combining chemistry, physical transport, unit operations and chemical reactors are thoroughly prepared for an easy understanding.
openaire +1 more source