scholarly journals Hydrostatic Pressure on Toroidal Interaction and Propeller Chirality of Hexaarylbenzenes: Explicit Solvent Effects on Differential Volumes in Methylcyclohexane and Hexane

2019 ◽  
Vol 25 (8) ◽  
pp. 2011-2018 ◽  
Author(s):  
Tomoyo Kosaka ◽  
Satono Iwai ◽  
Gaku Fukuhara ◽  
Yoshitane Imai ◽  
Tadashi Mori
Keyword(s):  
Hydrostatic Pressure ◽  
Solvent Effects ◽  
Explicit Solvent

scholarly journals Beyond Continuum Solvent Models in Computational Homogeneous Catalysis

2021 ◽  
Author(s):  
Gantulga Norjmaa ◽  
Gregori Ujaque ◽  
Agustí Lledós
Keyword(s):  
Homogeneous Catalysis ◽  
Solvent Effects ◽  
Solvent Polarity ◽  
Quantum Mechanical ◽  
Solvent Models ◽  
Quantum Mechanical Description ◽  
Explicit Solvent ◽  
Solvent Dynamics ◽  
Solvent Molecules ◽  
Continuum Solvent Models

AbstractIn homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must be considered in the computational modeling. The most common approach to include solvent effects in quantum mechanical calculations is by means of continuum solvent models. When they are properly used, average solvent effects are efficiently captured, mainly those related with solvent polarity. However, neglecting atomistic description of solvent molecules has its limitations, and continuum solvent models all alone cannot be applied to whatever situation. In many cases, inclusion of explicit solvent molecules in the quantum mechanical description of the system is mandatory. The purpose of this article is to highlight through selected examples what are the reasons that urge to go beyond the continuum models to the employment of micro-solvated (cluster-continuum) of fully explicit solvent models, in this way setting the limits of continuum solvent models in computational homogeneous catalysis. These examples showcase that inclusion of solvent molecules in the calculation not only can improve the description of already known mechanisms but can yield new mechanistic views of a reaction. With the aim of systematizing the use of explicit solvent models, after discussing the success and limitations of continuum solvent models, issues related with solvent coordination and solvent dynamics, solvent effects in reactions involving small, charged species, as well as reactions in protic solvents and the role of solvent as reagent itself are successively considered.

scholarly journals Solvent effects on the properties of hyperbranched polythiophenes

2016 ◽  
Vol 18 (35) ◽  
pp. 24610-24619
Author(s):  
Juan Torras ◽  
David Zanuy ◽  
David Aradilla ◽  
Carlos Alemán
Keyword(s):  
Solvent Effects ◽  
Md Simulations ◽  
Conformational Flexibility ◽  
Explicit Solvent ◽  
Different Types ◽  
Solvent Molecules

QM/MM-MD simulations of dendrimers using explicit solvent molecules capture the conformational flexibility and microfluctuations induced by different types of solvents.

scholarly journals Model for gelation with explicit solvent effects: Structure and dynamics

2003 ◽  
Vol 67 (1) ◽  
Author(s):  
Michael Plischke ◽  
D. C. Vernon ◽  
Béla Joós
Keyword(s):  
Solvent Effects ◽  
Structure And Dynamics ◽  
Explicit Solvent

Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases

ChemMedChem ◽  
2011 ◽  
Vol 6 (6) ◽  
pp. 1049-1066 ◽  
Author(s):  
Robert Abel ◽  
Noeris K. Salam ◽  
John Shelley ◽  
Ramy Farid ◽  
Richard A. Friesner ◽  
...  
Keyword(s):  
Blood Coagulation ◽  
Binding Affinity ◽  
Small Molecule ◽  
Solvent Effects ◽  
Serine Proteases ◽  
Small Molecule Inhibitors ◽  
Coagulation Factor ◽  
Explicit Solvent
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