Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b01251
Abstract: We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide reference data for the energies… read more here.
Keywords: electrochemical conditions; ordering complex; prediction supramolecular; computational prediction ... See more keywords
Two Reliable Computational Techniques for Solving the MRLW Equation
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DOI: 10.3390/axioms12020174
Abstract: In this paper, a numerical solution of the modified regularized long wave (MRLW) equation is obtained using the Sinc-collocation method. This approach approximates the space dimension of the solution with a cardinal expansion of Sinc… read more here.
Keywords: equation; reliable computational; techniques solving; mrlw equation ... See more keywords
A Reliable Computational Scheme for Stochastic Reaction–Diffusion Nonlinear Chemical Model
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DOI: 10.3390/axioms12050460
Abstract: The main aim of this contribution is to construct a numerical scheme for solving stochastic time-dependent partial differential equations (PDEs). This has the advantage of solving problems with positive solutions. The scheme provides conditions for… read more here.
Keywords: chemical concentrations; diffusion; scheme; model ... See more keywords