Results 241 to 250 of about 13,754,171 (302)

TOPAS-nBio simulation of the impact of ultrahigh dose rate and oxygen concentration on the Fenton reaction using the Fricke solution. [PDF]

Med Phys
Chaoui M, Shin WG, Bouhali O, Schuemann J, Ramos-Méndez J, Tayalati Y.   +5 more
europepmc   +1 more source

Transforming Molecular Synthesis With Large Language Models. [PDF]

Chemistry
Xu LC, Zhu DX, Tang MJ, Liu TT, Liu YZ, Ma CH, Li ZX, Zhang SQ, Hong X.   +8 more
europepmc   +1 more source

Chemical intuition on bond-dissociation energies as an emergent ability of universal machine-learning interatomic potentials. [PDF]

Nat Commun
Hattori S, Shimamura K, Nomura KI, Nakano A, Kalia RK, Vashishta P.   +5 more
europepmc   +1 more source

AI-driven computational drug design: tools, workflow and challenges. [PDF]

RSC Adv
Dhir R, Ghosh P, Sharma D, Asati V.
europepmc   +1 more source

A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design. [PDF]

J Chem Inf Model
Nakamura S, Yasuo N, Sekijima M.
europepmc   +1 more source

Learning the reaction coordinate: collective variables from physical intuition to generative models.

Digit Discov
Talmazan RA, Chen CG, Tang C, Megías A, Contreras Arredondo S, Chipot C.   +5 more
europepmc   +1 more source

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A model for oscillating chemical reactions

Biophysical Chemistry, 1975
A simple theoretical model for a class of oscillating chemical reactions is investigated, which is inspired by Degn's analysis of the mechanism of Belousov-Zhabotinsky reactions. Although the model involves only one auto-catalytic path, as distinct from models presented hitherto, a limit-cycle behaviour is found for the concentrations, corresponding to
K, Tomita, K, Kitahara
openaire   +2 more sources

Chemical Model of a Biological Reaction

Nature, 1957
WE were searching for a model of an enzymatic reaction in the hope that the relatively simple chemistry of the model reaction might throw some light on the enzyme reaction itself. In particular, we were interested in finding a model which would duplicate some of the properties of lipases, notably their ability to catalyse the hydrolysis of lipids and ...
A, GERO, C L, WITHROW
openaire   +2 more sources

Exact results for a chemical reaction model

Physical Review Letters, 1991
We study a model of Fichthorn, Gulari, and Ziff for the reaction A+B\ensuremath{\rightarrow}0. Their numerical studies showed a transition to a bistable state. We solve the model exactly. Our solution is similar in form to that in diffusion-limited reactions and segregation occurs for low-dimensional substrates.
, Clément, , Leroux-Hugon, , Sander
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Chemical Reaction as a Computational Model

1990
We present a new formalism called GAMMA which relies on the chemical reaction metaphor; the only data structure is the multiset and the computation can be seen as a succession of chemical reactions consuming elements of the multiset and producing new elements according to specific rules.
Jean-Pierre Banâtre, Daniel Le Métayer
openaire   +2 more sources