Results 171 to 180 of about 1,137,365 (218)

Roles of network topology in the relaxation dynamics of simple chemical reaction network models. [PDF]

Sci Rep
Himeoka Y, Kirkegaard JB, Mitarai N, Krishna S.   +3 more
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Chemical Reaction Simulator on Quantum Computers by First Quantization (II)─Basic Treatment: Implementation. [PDF]

J Chem Theory Comput
Takahashi H, Tomaru T, Hirano T, Tahara S, Sato F.   +4 more
europepmc   +1 more source

ORDerly: Data Sets and Benchmarks for Chemical Reaction Data. [PDF]

J Chem Inf Model
Wigh DS, Arrowsmith J, Pomberger A, Felton KC, Lapkin AA.   +4 more
europepmc   +1 more source

Chemical Reactions

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Nonadiabatic chemical reactions

Computer Physics Communications, 2005
A 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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‘Acceleration’ of Chemical Reactions

Nature, 1956
IN 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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Chemical reaction dynamics

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, David C. Clary, Daniel M. Neumark   +2 more
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Chemical Reactions on Clays

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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Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions

Faraday Discussions of the Chemical Society, 1987
The 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, Elfi Kraka, Robert A. Eades   +2 more
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Hybridization as a metric for the reaction coordinate of the chemical reaction. Concert in chemical reactions

Pure and Applied Chemistry, 1999
Abstract
R. C. Haddon, S.-Y. Chow
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