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Solvation
- CM1 and CM3 Atomic Charges
- Continuum solvation model
- Solvatochromism
- Activity Cofficient
- Benzocaine
- Hydration Free Energies
- Cyanine Dye
Optimal Scaling Factors for CM1 and CM3 Atomic Charges in RM1-Based Aqueous Simulations
Authors: Jonah Z. Vilseck, Somisetti V. Sambasivarao, and Orlando Acevedo
Publication year: 2011
Journal / Book title: Journal of Computational Chemistry
Excerpts from the article:
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Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian
Author(s): Forti F (Forti, Flavio)1,2, Barril X (Barril, Xavier)1,2,3, Luque FJ (Luque, F. Javier)1,2, Orozco M (Orozco, Modesto)
Publication year: 2008
Journal / Book title: JOURNAL OF COMPUTATIONAL CHEMISTRY
Excerpt from the article:
Thermo-Solvatochromism of Merocyanine Polarity Probes - What Are the Consequences of Increasing Probe Lipophilicity through Annelation?
Authors: Clarissa T. Martins, Michelle S. Lima, Erick L. Bastos, Omar A. El Seoud
Publication year: 2008
Journal / Book title: European Journal of Organic Chemistry
Excerpt from the article:
The Combinatorial Term for COSMO-Based Activity Coefficient Models
Author(s): Rafael de P. Soares
Publication year: 2011
Journal / Book title: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Excerpt from the article:
Chemical oxidative polymerization of benzocaine
Authors: Budimir Marjanovic, Igor Pašti, Miroslava Trchová, Budimir Marjanovic, Ivan Juranic, Gordana Ciric, and Petr Holler
Publication year: 2011
Journal / Book title: Reactive & Functional Polymers
Excerpt from the article:
Hydration Free Energies Using Semiempirical Quantum Mechanical Hamiltonians and a Continuum Solvent Model with Multiple Atomic-Type Parameters
Authors: Victor M. Anisimov and Claudio N. Cavasotto
Publication year: 2011
Journal / Book title: The Journal of Physical Chemistry B
Excerpt from the article:
Association constants and distribution functions for ion pairs in binary solvent mixtures: Application to a cyanine dye system
Authors: A. V. Odinokov, M. V. Basilevsky, and E. A. Nikitina
Publication year: 2011
Journal / Book title: THE JOURNAL OF CHEMICAL PHYSICS
Excerpt from the article:
