Repository for Publications and Research Data
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Recently Added
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Optimizing the design and geometry of T cell engaging bispecific antibodies targeting CEA in colorectal cancer
(2024)Molecular Cancer TherapeuticsJournal Article -
Should Transformation Products Change the Way We Manage Chemicals?
(2024)Environmental Science and TechnologyWhen chemical pollutants enter the environment, they can undergo diverse transformation processes, forming a wide range of transformation products (TPs), some of them benign and others more harmful than their precursors. To date, the majority of TPs remain largely unrecognized and unregulated, particularly as TPs are generally not part of routine chemical risk or hazard assessment. Since many TPs formed from oxidative processes are more ...Review Article -
Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions
(2024)Journal of Chemical Theory and ComputationThe computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting strong correlations. Here, we propose using direct-product wave functions as trials for MSD-AFQMC, aiming to reduce computational overhead by leveraging the compactness of multi-Slater determinant trials in direct-product form (DP-MSD). This ...Journal Article -
Quantum Dichotomies and Coherent Thermodynamics beyond First-Order Asymptotics
(2024)PRX QuantumWe address the problem of exact and approximate transformation of quantum dichotomies in the asymptotic regime, i.e., the existence of a quantum channel E mapping ρ1 - n into ρ2 - Rnn with an error μn (measured by trace distance) and σ1 - n into σ2 - Rnn exactly, for a large number n. We derive second-order asymptotic expressions for the optimal transformation rate Rn in the small-, moderate-, and large-deviation error regimes, as well ...Journal Article