Mechanism of Asymmetric Hydrogenation of β-Dehydroamino Acids Catalyzed by Rhodium Complexes: Large-Scale Experimental and Computational Study

ACS Catalysis ◽  
2013 ◽  
Vol 4 (1) ◽  
pp. 203-219 ◽  
Author(s):  
Ilya D. Gridnev ◽  
Yuanyuan Liu ◽  
Tsuneo Imamoto
Keyword(s):  
Large Scale ◽  
Computational Study ◽  
Asymmetric Hydrogenation ◽  
Rhodium Complexes ◽  
Dehydroamino Acids

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals A large-scale computational study of inhibitor risk in non-severe haemophilia A

2014 ◽  
Vol 168 (3) ◽  
pp. 413-420 ◽  
Author(s):  
Adrian J. Shepherd ◽  
Stuart Skelton ◽  
Clare E. Sansom ◽  
Keith Gomez ◽  
David S. Moss ◽  
...  
Keyword(s):  
Large Scale ◽  
Computational Study ◽  
Haemophilia A ◽  
Severe Haemophilia

Shock Mitigation by Energy Reversal to the High Frequency Modes

2014 ◽  
Author(s):  
Mohammad A. AL-Shudeifat ◽  
Alexander F. Vakakis ◽  
Lawrence A. Bergman
Keyword(s):  
High Frequency ◽  
Large Scale ◽  
Computational Study ◽  
Dynamic Structure ◽  
Frequency Mode ◽  
Frame Structure ◽  
Shock Energy ◽  
Modal Damping ◽  
Shock Mitigation ◽  
High Frequency Modes

In this computational study, a light-weight dynamic device is investigated for passive energy reversal from the lowest frequency mode to the high frequency modes of a large-scale frame structure for rapid shock mitigation. The device is based on the single-sided vibro-impact mechanism. It has two functions for passive energy transfer: a nonlinear energy sink (NES) for local energy dissipation and an energy pump to high frequency modes where a significant amount of the shock energy is rapidly dissipated. As a result, a significant portion of the shock energy induced into the linear dynamic structure can be passively reversed from the lowest frequency mode to the high frequency modes and rapidly dissipated by their modal damping. The amount of the energy dissipated by the modal damping of the high frequency modes can be controlled by the amount of inherent damping in the device. Ideally, the device can passively reverse up to 80% of the input shock energy from the lowest frequency mode to the high frequency modes when its damping is assumed to be zero and its impact coefficient of restitution is equal to unity. The shock energy redistribution between this device and the high frequency modes is found to be efficient for rapid shock mitigation in the considered 9-story dynamic structure.

Asymmetric hydrogenation in aqueous–organic two-phase solvent systems using rhodium complexes of sulphonated phosphines

1986 ◽  
Vol 0 (3) ◽  
pp. 202-203 ◽  
Author(s):  
Fabio Alario ◽  
Youssef Amrani ◽  
Yves Colleuille ◽  
Tuan Phat Dang ◽  
Jean Jenck ◽  
...  
Keyword(s):  
Asymmetric Hydrogenation ◽  
Rhodium Complexes ◽  
Two Phase ◽  
Solvent Systems

An Exact Algorithm for Large-Scale Continuous Nonlinear Resource Allocation Problems with Minimax Regret Objectives

2021 ◽  
Author(s):  
Jungho Park ◽  
Hadi El-Amine ◽  
Nevin Mutlu
Keyword(s):  
Resource Allocation ◽  
Objective Function ◽  
Large Scale ◽  
Computational Study ◽  
Optimal Solution ◽  
Exact Algorithm ◽  
Minimax Regret ◽  
Optimal Solutions ◽  
Heuristic Approaches ◽  
Exact Approach

We study a large-scale resource allocation problem with a convex, separable, not necessarily differentiable objective function that includes uncertain parameters falling under an interval uncertainty set, considering a set of deterministic constraints. We devise an exact algorithm to solve the minimax regret formulation of this problem, which is NP-hard, and we show that the proposed Benders-type decomposition algorithm converges to an [Formula: see text]-optimal solution in finite time. We evaluate the performance of the proposed algorithm via an extensive computational study, and our results show that the proposed algorithm provides efficient solutions to large-scale problems, especially when the objective function is differentiable. Although the computation time takes longer for problems with nondifferentiable objective functions as expected, we show that good quality, near-optimal solutions can be achieved in shorter runtimes by using our exact approach. We also develop two heuristic approaches, which are partially based on our exact algorithm, and show that the merit of the proposed exact approach lies in both providing an [Formula: see text]-optimal solution and providing good quality near-optimal solutions by laying the foundation for efficient heuristic approaches.

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