Jan 12, 1999 · The Journal of Computational Chemistry publishes advances in theory, methodology and applications in all aspects of computational chemistry.
The continu- ity achieved by the use of isodensity surfaces dur- ing the reaction is an essential process in the treat- ment of intermolecular reactions in ...
Treatment of reactions in solutions with isodensity surfaces. Authors. Jug, Karl; K lle, Christian; Neumann, Frank. Publication. Journal of Computational ...
Treatment of reactions in solutions with isodensity surfaces. https://doi.org ... Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems.
A comparative study of isodensity surfaces using ab initio and ASA density functions · Fast matching algorithm for isodensity contours of faces based on chain ...
Frank Neumann's 8 research works with 65 citations, including: Treatment of reactions in solutions with isodensity surfaces.
We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the ...
Apr 7, 2021 · In Gaussian 16, we use a continuous surface charge formalism that ensures continuity, smoothness and robustness of the reaction field, which ...
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The polymers chains are grafted to the surface and the lack of translations prevents macrophase separation. Thus, the system microphase separates into domains.
Oct 1, 1993 · Treatment of reactions in solutions with isodensity surfaces. Journal of Computational Chemistry 1999, 20 (3) , 301-304. https://doi.org ...