10 papers · ranked by Valyu relevance
Alexandra Paul, Mario Falsaperna, Helen Lavender, Michelle Garrett + 1 more
The chemistry of aptamers is largely limited to natural nucleotides, and although modifications of nucleic acids can enhance target aptamer affinity, there has not been a technology for selecting the right modifications in the right locations because enzymatic amplification does not transmit sequence-specific…
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The identification of kinetically feasible reaction pathways that connect a reactant to its product, including numerous intermediates and transition states, is crucial for predicting chemical reactions and elucidating reaction mechanisms. However, as molecular systems become increasingly complex or larger, the number…
Daniel S. King, Donald G. Truhlar, Laura Gagliardi
The selection of a good set of active orbitals for modeling strongly correlated quantum states is difficult to automate as it is highly dependent on the state and molecule of interest. As such, although many approaches have been proposed with some success, no single approach has worked in all cases. Here, we propose an…
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Developing generalizable machine learning models with minimal data remains a central challenge in materials informatics. Effective models can significantly reduce costly computational simulations and time-intensive experimentation by providing reliable predictions of material properties. In this work, we investigate…
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Quantities calculated from molecular simulations are often subject to an initial bias due to unrepresentative starting configurations. Initial data are usually discarded to reduce bias. Chodera's method for automated truncation point selection [J. Chem. Theory Comput. 2016, 12, 4, 1799–1805] is popular but has not been…
Ching Ching Lam, Jonathan M. Goodman
The selectivity in a group of oxazaborolidinium ion-catalysed reactions between aldehyde and diazo compounds cannot be explained using transition state theory. VRAI-selectivity, developed to predict the outcome of dynamically controlled reactions, can account for both the chemo- and the stereo-selectivity in these…
Emmanuel Ren, François-Xavier Coudert
Adsorption-based techniques for gas separation using nanoporous materials are widely used and hold a promising future, but systematic identification of the best-performing materials for a given application is still an open problem. For that task, we need to estimate selectivity at different operating conditions…
Hendrik H. Heenen, Hemanth S. Pillai, Karsten Reuter, Vanessa Jane Bukas
Electrocatalytic selectivity has shown a puzzling dependence on experimental parameters related to catalyst morphology or the reactor design. In this study, we explore the proposition that these effects are due to mesoscopic mass transport. Basis for the underlying mechanism is the kinetic competition that arises from…
Shuwen Yue, Aditya Nandy, Heather Kulik
The design of ion-selective materials with improved separations efficacy and efficiency is paramount, as current technologies fail to meet real-world deployment challenges. In this study, we utilize a data-driven approach to investigate design features to enhance ion selectivity. We curate a dataset of 563 alkali metal…
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Identifying the crystallographic positions of dopant ions in doped inorganic materials is a longstanding challenge that has impeded precise control over material properties. To address this, we introduce a robust theoretical framework along with detailed methodologies to evaluate dopant ion occupancy within a host…