Molecular environment effects in redox and coordination chemistry. Protection against solvation, local solvation, and steric hindrance to ligation in the electrochemistry of basket-handle iron porphyrinselectro
Chemception: a deep neural network with minimal chemistry knowledge matches the performance of expert-developed QSAR/QSPR models. Preprint at https://arxiv.org/abs/1706.06689 (2017). Zhong, S., Hu, J., Yu, X. & Zhang, H. Molecular image-convolutional neural network (CNN) assisted QSAR ...
Second, the application of theoretical computational methods in quantum chemistry provides a thorough understanding of the mechanism of the absorption of PCT at the carbon surface. select article Thermodynamic properties and CO2 absorption performance of the deep eutectic solvent (dipropylene glycol + 1,...
(e.g. conformation based, information processing inmolecular arrays, molecular memory); cellular automata as models of massively parallel computing complexity (e.g. computational complexity of non-standard computer architectures; theory of amorphous computing; artificial chemistry); non-classical logics (...
The trihydrogen cation (H3+) plays a key role in the interstellar chemistry. Here the authors, using state of the art experiments and computation, identify factors that govern H3+ formation from doubly ionized small organic molecules, offering guidelines for examining alternative sources of H3+ in...
以下是本文档的简短预览。您的图书馆或单位可能授予您访问权限,允许在 ProQuest 中访问本文档的完整全文文献。 浏览ProQuest 或者,您可以通过以下选项直接从 ProQuest 购买本文档完整全文文献的副本: 订购 Anthony, Seth. Colorado State University ProQuest Dissertations & Theses, 2014. 3624249....
(Eds), Theoretical Chemistry and Molecular Biophysics. Adenine Press, Schenectady, N.Y. Google Scholar Schlick, T. and Olson, W. (1991). Supercoiled DNA energetics and dynamics by computer simulation (submitted for publication) Google Scholar Schmitz, U., Pearlman, D.A. and James, T.L....
the atomic positions, e.g., the Cartesian coordinates of all atoms, are the input of the ANN, and the potential energy is the output. Variations of this approach have been used in theoretical chemistry since the 1990s [90,91,92,93] to accelerate the modeling of select molecular systems. ...
Discovery of anticancer therapeutics: Computational chemistry and Artificial Intelligence-assisted approach 8 Molecular dynamics simulation Molecular dynamics simulation is a structure-based methods of computational drug design. In MD simulation, the interaction between the protein and the ligand molecule is ca...
The EVA descriptor is a function of the eigenvalues obtained from the normal coordinate matrix; it corresponds to the fundamental vibrational frequencies of the molecule, which can be calculated using standard quantum or molecular mechanical methods from computational chemistry. The EEVA descriptors60 ...