A method for dynamical simulation of inelastic electron–ion interactions in nanoscale conductors is applied to a model system consisting of an adatom bonded to an atomic wire. It is found that the vibrational energy of such a system may decrease under bias, and furthermore that, as the bias ...
To bring the current model further, a tertiary distribution can be implemented to take into account the effect of the active species concentration in the electrode vicinity. However, such a model is more complicated as it requires an appropriate description of the species transport as well as the...
While these findings were already incorporated into a coarse-grained model by Weik et al. [J. Chem. Phys. 145 , 194106 (2016)], we now present an extended mean-field model for solving the electrokinetic equations of a dsDNA confined to a structureless cylindrical pore. This is done by ...
Publishing model HybridSubmit your manuscript Aims and scope Editorial board Journal updates Overview Current Cardiology Reports provides in-depth review articles contributed by international experts on the most significant developments in the field. By presenting clear, insightful, balanced reviews that ...
The Atomic Theory After learning that atoms contained electrons, Thomson produced a new model. Thomson’s new model was called the “Plum- Pudding Model.” This was a popular desert during this time period. Thomson thought electrons were mixed throughout the atom, like plum...
In order to accurately predict the quantitative effects of an enzyme inhibitor264 or inducer265 on a substrate, the FDA suggested the following study strategy256,266: a) Develop an initial PBPK model of enzyme–substrate based on in vitro data followed by verification using human single-dose PK...
The need for advances in the sustainable production of fuels and chemicals has accelerated the push for innovation in catalytic systems that enable progress in chemical science and other technologies. Liquid metals have recently gained traction as an eme
The advanced skylight model requires reasonably modern hardware. If you are running e.g. Windows 10 on an Intel Pentium P6100 without dedicated graphics card, graphics mode of version 1.0 (Qt6-based 1.22.3) will only be Mesa, which means all graphics is computed on the main processor. Fur...
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An atom mapping was chosen to place the amine in the alchemical region and torsion energies in the alchemical region were scaled to zero in the intermediate λ windows. Without this particular atom mapping, the error between the acylic ligand and macrocycle was 3.4 kcal mol−1. With ...