publications

publications by categories in reversed chronological order. generated by jekyll-scholar.

2025

  1. Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches
    Yulian Manchev, and Paul LA Popelier
    Journal of Chemical Theory and Computation, 2025

2024

  1. ichor: A Python library for computational chemistry data management and machine learning force field development
    Yulian Manchev, Matthew J Burn, and Paul LA Popelier
    Journal of Computational Chemistry, 2024
  2. FFLUX molecular simulations driven by atomic Gaussian process regression models
    Yulian Manchev, and Paul LA Popelier
    Journal of Computational Chemistry, 2024
  3. Modeling Many-Body Interactions in Water with Gaussian Process Regression
    Yulian Manchev, and Paul LA Popelier
    The Journal of Physical Chemistry A, 2024

2020

  1. Can a mononuclear iron (III)-superoxo active site catalyze the decarboxylation of dodecanoic acid in UndA to produce biofuels?
    Yen-Ting Lin, Agnieszka Stańczak, Yulian Manchev, and 2 more authors
    Chemistry–A European Journal, 2020

2017

  1. Overexpressed somatic alleles are enriched in functional elements in Breast Cancer
    Paula Restrepo, Mercedeh Movassagh, Nawaf Alomran, and 8 more authors
    Scientific Reports, 2017