Decoupling Redox Potentials and Excited State Energies in Substituted Chromium(III) Chromophores
Chemistry – A European Journal, EarlyView.Redox and excited state properties of organic and precious metal CT photocatalysts are strongly entangled. In contrast, redox potentials of polypyridine chromium(III) complexes, that feature purely metal‐centered SF states, are selectively tuned by incremental substituent effects of the CF3 group, while excited state energies and lifetimes remain ...
Steven Sittel +6 more
wiley +1 more source
Enhancing Automation and Interpretability of Vibrational Spectra Predictions for Water Clusters from Diffusion Monte Carlo. [PDF]
J Phys Chem AZhu S, Madison LR.
europepmc +1 more source
The n-Wiener Polynomials of the Cartesian Product of a Complete Graph with some Special Graphs [PDF]
, 2009 Ali Ali, Haveen Ahmed
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Local sensitivity analysis of a supercritical extraction model
The Canadian Journal of Chemical Engineering, EarlyView.Abstract This study investigates the process of chamomile oil extraction from chamomile flowers. A parameter‐distributed model, consisting of a set of partial differential equations, was used to describe the governing mass transfer phenomena between solid and fluid phases under supercritical conditions using carbon dioxide as the solvent.
Oliwer Sliczniuk, Pekka Oinas
wiley +1 more source
Synthesis, properties, and chemoselective reactions of an AlH-BH functional group. [PDF]
Chem SciYang W, White AJP, Crimmin MR.
europepmc +1 more source
The Canadian Journal of Chemical Engineering, EarlyView.Abstract Cyclic solvent injection (CSI) is an effective enhanced oil recovery (EOR) technique with several economic and environmental benefits. However, the successful implementation of CSI at commercial scales requires reliable scaling criteria. In this study, CSI has been formulated comprehensively by integrating material balance, mass transfer, and ...
Ali Cheperli +3 more
wiley +1 more source
Computational Study on the Pd-Catalyzed Pathway for the Formation of (<i>R</i>)-Methyl-(2-Hydroxy-1-Phenylethyl)Carbamate. [PDF]
MoleculesGonzález S +5 more
europepmc +1 more source
w-Wiener polynomials of Width Distance for Cartesian Product K2 with Cycle and Wheel [PDF]
, 2009 Ali Ali, Asma Aziz
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eChem: Accelerated Method Development in Quantum Chemistry with Notebooks
Chemistry–Methods, EarlyView.The benefits of using Jupyter Notebooks to simplify and accelerate scientific code development are demonstrated using the practical example of the analytical molecular Hessian. The eChem project has been previously presented as an interactive platform for quantum and computational chemistry education [J. Chem. Educ. 100, 1664–1671].
Manuel Hodecker +2 more
wiley +1 more source