9 papers · ranked by Valyu relevance
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High-performance computing (HPC) environments are crucial for computational research, including quantum chemistry (QC), but pose challenges for non-expert users. Researchers with limited computational knowledge struggle to utilise domain-specific software efficiently, making mass spectra prediction for in silico…
Nickolas Gantzler, Aryan Deshwal, Janardhan Rao Doppa, Cory Simon
Our objective is to search a large candidate set of covalent organic frameworks (COFs) for the one with the largest equilibrium adsorptive selectivity for xenon (Xe) over krypton (Kr) at room temperature. To predict the Xe/Kr selectivity of a COF structure, we have access to two molecular simulation techniques: (1) a…
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Automated chemistry platforms hold the potential to enable large-scale organic synthesis campaigns, such as producing a library of compounds for biological evaluation. The efficiency of such platforms will depend on the schedule according to which the synthesis operations are executed. In this work, we study the…
Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna + 15 more
Rapid generation and evaluation of diverse synthesis pathways play a critical role in exploring a broader chemical space and identifying potent drug candidates. Drug discovery often relies on laborintensive manual processes for retro synthetic route finding, resulting in challenges related to scalability and…
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Deriving versatile and robust mechanistic models from experimental data is a key challenge in engineering and natural sciences. This is especially true in chemical reaction engineering, where reactor manufacturers and operators increasingly pursue the development and maintenance of digital twins that rely on frequent…
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The Hidden Subgroup Problem (HSP) unifies several landmark quantum algorithms, yet systematic exploration of its variants and modern applications has slowed. This paper revives HSP-based algorithm design by examining new group structures with direct relevance to post-quantum cryptography, lattice problems, and…
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We present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster…
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Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized active space self-consistent field (LASSCF) calculations through the use of…
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The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. While the transition from petaflops to exascale computing has been marked by a steady increase in computational power, the shift towards heterogeneous architectures, particularly the dominant…