Jacek Jakowski Scientist Contact JAKOWSKIJ@ORNL.GOV All Publications 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 dynamics simulations 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 Thermodynamics 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 Non-Transition-Metal Catalytic System for N2 Reduction to NH 3 : A Density Functional Theory Study of Al-Doped Graphene Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy... Deuteration as a Means to Tune Crystallinity of Conducting Polymers Enhancing Ion Migration in Grain Boundaries of Hybrid Organic-Inorganic Perovskites by Chlorine Effects of Partial La Filling and Sb Vacancy Defects on CoSb3 Skutterudites... Nuclear Quantum Effects on Adsorption of H2 and Isotopologues on Metal Ions... Enhancing Ion Migration in Grain Boundaries of Hybrid Organic–Inorganic Perovskites by Chlorine Understanding how Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections A Computational Design Workflow for Silicon Donor Qubits Untangling the isotopic effects of deuteration on the optoelectronic properties of conducting polymers... Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics Pagination First page « First Previous page ‹â¶Ä¹ Page 1 Current page 2 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
