Showing 1–20 of 86 results
/ Date/ Name
Feb 4, 2017Hydrolysis of Cephalexin and Meropenem by New Delhi Metallo $β$-Lactamase: Substrate Protonation Mechanism is Drug DependentMar 14, 2016CPMD/GULP QM/MM Interface for Modeling Periodic Solids: Implementation and its Application in the Study of Y-Zeolite Supported Rh$_n$ ClustersOct 14, 2021Improving the Scaling and Performance of Multiple Time Stepping based Molecular Dynamics with Hybrid Density FunctionalsJul 24, 2015Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and MetadynamicsJun 7, 2021Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy LandscapesDec 25, 2016Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced SamplingJul 20, 2022High-pressure control of optical nonlinearity in the polar Weyl semimetal TaAsAug 27, 2010Charge Localization Dynamics induced by Oxygen Vacancies on the Titania TiO$_2$(110) SurfaceNov 15, 2022Behavior of Hyper-Parameters for Selected Machine Learning Algorithms: An Empirical InvestigationSep 18, 2018Identification of FIR Systems with Binary Input and Output ObservationsMar 3, 2020Efficient Computation of Free Energy Surfaces of Chemical Reactions using Ab Initio Molecular Dynamics with Hybrid Functionals and Plane WavesAug 12, 2020Model Robustness with Text Classification: Semantic-preserving adversarial attacksAug 26, 2020SHAP values for Explaining CNN-based Text Classification ModelsMar 23, 2021Smoothing-Averse Control: Covertness and Privacy from SmoothersMay 4, 2003A Note on Maximum and Minimum Stability of Certain DistributionsAug 2, 2024Assessing Robustness of Machine Learning Models using Covariate PerturbationsJan 24, 2017Lower Bounds on the Complexity of Solving Two Classes of Non-cooperative GamesOct 24, 2024Cross Spline Net and a Unified WorldDec 15, 2011A Nonstochastic Information Theory for Communication and State EstimationJan 16, 2012High Van Hove singularity extension and Fermi velocity increase in epitaxial graphene functionalized by gold clusters intercalation