Formula: C8H8O2. Authors Marrazzini, G; Giovannini, T; Egidi, F; Cappelli, C in AMER CHEMICAL SOC published article about in [Marrazzini, Gioia; Egidi, Franco; Cappelli, Chiara] Scuola Normale Super Pisa, I-56126 Pisa, Italy; [Giovannini, Tommaso] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway in 2020, Cited 94. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7
We present a computational study of polarizabilities and hyperpolarizabilities of organic molecules in aqueous solutions, focusing on solute-water interactions and the way they affect a molecule’s linear and non-linear electric response properties. We employ a polarizable quantum mechanics/molecular mechanics (QM/MM) computational model that treats the solute at the QM level while the solvent is treated classically using a force field that includes polarizable charges and dipoles, which dynamically respond to the solute’s quantum-mechanical electron density. Quantum confinement effects are also treated by means of a recently implemented method that endows solvent molecules with a parametric electron density, which exerts Pauli repulsion forces upon the solute. By applying the method to a set of aromatic molecules in solution we show that, for both polarizabilities and first hyperpolarizabilities, observed solution values are the result of a delicate balance between electrostatics, hydrogen-bonding, and non-electrostatic solute solvent interactions.
Formula: C8H8O2. Welcome to talk about 99-04-7, If you have any questions, you can contact Marrazzini, G; Giovannini, T; Egidi, F; Cappelli, C or send Email.
Reference:
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