Jacek Jakowski Scientist Contact jakowskij@ornl.gov | 865.574.6174 All Publications Accelerating the density-functional tight-binding method using graphical processing units... Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations... Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. ... Quantum theory of electronic excitation and sputtering by transmission electron microscopy... From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials... From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue... Harnessing Autocatalytic Reactions in Polymerization and Depolymerization... Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms... Deuteration and Polymers: Rich History with Great Potential... Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires... Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires... Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes... DFTB+, a software package for efficient approximate density functional theory based atomistic simulations... Understanding Beam-Induced Electronic Excitations in Materials... Quantum chemistry as a benchmark for near-term quantum computers... Electronically Nonadiabatic Structural Transformations Promoted by Electron Beams... Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope... Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynami... Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties... Assessing the Predictive Power of Density Functional Theory in Finite-Temperature Hydrogen Adsorption/Desorption Thermodynami... Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics... An experimental and computational study of donor–linker–acceptor block copolymers for organic photovoltaics... Multi-purposed Ar Gas Cluster Ion Beam Processing for Graphene Engineering Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy Pagination Current page 1 Page 2 Next page ›› Last page Last » Curriculum Vitae ORCID ORCID Google scholar Researchgate Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group Physical Sciences Directorate User Facilities Center for Nanophase Materials Sciences
