Hybrid quantum mechanics/molecular mechanics (QM/MM) methods were employed to study electronic effects of 5,5'-substituents on the enantioselectivity of (salen)Mn catalysts. Correlations obtained from the QM/MM calculations elucidated electronic framework effects on enantioselectivity for (salen)Mn heterogenized in a metal-organic framework (MOF). The correlations also enabled fast ligand scree...

An outgroup homogeneity (OH) effect implies that outgroup members are perceived to be more similar than ingroup members. At present, however, it is not clear whether the OH effect is truly perceptual. Here, we used an Ebbinghaus illusion to demonstrate the OH effect in perception. Participants were presented with one central face that was surrounded by four surrounding faces. The central face w...

This paper presents a scalable architecture for the computation of modular multiplication, based on the Montgomery multiplication (MM) algorithm. A word-based version of MM is presented and used to explain the main concepts in the hardware design. The proposed multiplier is able to work with any precision of the input operands, limited only by memory or control constraints. Its architecture giv...

The relativistic finite-difference SUSY Quantum Mechanics (QM) is developed. We show that it is connected in a natural way with the q-deformed SUSY Quantum Mechanics. Simple examples are given.

The explicit solvent simulations with MM and QM/MM are summarised in Table 1. The equilibrium (Eq.) simulations were carried out for 40 ns for MM and 20 ns for DFTB3/MM. Three independent FEP simulations were carried out for MM and QM/MM by taking the initial structures at 20 ns (A), 30 ns (B), and 40 ns (C) Eq. simulations for MM and 10 ns (A), 15 ns (B) and 20 ns (C) Eq. simulations for DFTB3...

In this paper a new approach, referred to as expected-mode augmentation (EMA), for multiple-model (MM) estimation is proposed. It is intended to enhance the performance of an MM algorithm in the cases of a continuous mode space. In this approach, the original fixed or variable model set is augmented by a model that intends to match the expected value of the true mode, which is readily computed ...

This paper develops a new technique for estimating mixed logit models with a simple minorization-maximization (MM) algorithm. The algorithm requires minimal coding and is easy to implement for a variety of mixed logit models. Most importantly, the algorithm has a very low cost per iteration relative to current methods, producing substantial computational savings. In addition, the method is asym...