Jacek Jakowski Scientist Contact jakowskij@ornl.gov | 865.574.6174 All Publications First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes... Theoretical Examination of the Hydroxide Transport in Cobaltocenium-Containing Polyelectrolytes Quantum Chemical Simulations of CO2 and N2 Capture in Reline, a Prototypical Deep Eutectic Solvent... Gene Expression Programming for Quantum Computing... Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene Computational approaches to delivery of anticancer drugs with multidimensional nanomaterials A Membrane Contactor Enabling Energy-Efficient CO2 Capture from Point Sources with Deep Eutectic Solvents... 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. Chem. Phys. 152, 124101 (2020)] Quantum theory of electronic excitation and sputtering by transmission electron microscopy... From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue... From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials... 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 Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID 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 Theory & Computation Section Nanomaterials Theory Institute Group