نتایج جستجو برای: solvation model
تعداد نتایج: 2108252 فیلتر نتایج به سال:
The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir2(dimen)4]2+, where dimen is p...
The pairwise descreening approximation provides a rapid computational algorithm for the evaluation of solute shape effects on electrostatic contributions to solvation energies. In this article we show that solvation models based on this algorithm are useful for predicting free energies of solvation across a wide range of solute functionalities, and we present six new general parametrizations of...
Electronic structure theory under the influence of apolar solvents suffers from substantial methodical difficulties since in this case the solvent-induced solute polarization originates mainly from specific directional interactions and higher electric multipoles. Continuum solvation models based on the dielectric solvent response such as the PCM approach ignore such interactions and can therefo...
Recent calorimetric measurements of the solvation enthalpies of some dipeptide analogs confirm our earlier prediction that the principle of group additivity is not valid for the interaction of the peptide group with water. We examine the consequences for understanding the properties of peptide solvation. A major consequence is that the current value of the peptide-solvation enthalpy, which is a...
We present molecular dynamics simulations of a simple dimer immersed in a Lennard-Jones LJ fluid to test the validity of the solvation pressure model in a system where we attempt to isolate the general and ubiquitous solvation pressure. The solvated dimer acts as a simple pressure gauge in a system where the cohesive energy density CED of the solvent is fixed. We study the dimer bond length as ...
Molecular dynamics simulations of electron and ion transfer reactions near a smooth surface are presented, analyzing the effect of the geometrical constraint of the surface and the interfacial electric field on the relevant solvation properties of both a monovalent negative ion and a neutral atom. The simulations show that, from the solvation point of view, ion adsorption is an uphill process d...
Mapping of landslides, quickly providing information about the extent of the affected area and type and grade of damage, is crucial to enable fast crisis response, i.e., to support rescue and humanitarian operations. Most synthetic aperture radar (SAR) data-based landslide detection approaches reported in the literature use change detection techniques, requiring very high resolution (VHR) SAR i...
Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...
We calculate the rate constant for the reaction •H + CH3OH f H2 + CH2OH both in the gas phase and in aqueous solution at 298 K. To accomplish this, we apply two different methods to estimate the electronic energies along the reaction path. First, we use specific reaction parameters (SRP) to mix the exchange and correlation energies in Becke’s adiabatic connection theory (AC-SRP) to optimize the...
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