Jacek Jakowski Scientist Contact 865.574.6174 | JAKOWSKIJ@ORNL.GOV All Publications Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG) Structural, electronic, and optical-absorption properties of 2D Si thin films... 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 Accelerating the density-functional tight-binding method using graphical processing units A Membrane Contactor Enabling Energy-Efficient CO2 Capture from Point Sources with Deep Eutectic Solvents... 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 ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials 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 Pagination Current page 1 Page 2 Next page 算傭 Last page Last 罈 Key Links Curriculum Vitae 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 and Computation Section Nanomaterials Theory Institute Group
