Showing results (1-10 of 361) with videos related to
Sort By:
Pageof 37
Journal of Chemical Theory and Computation|November 19, 2015
Effects from spin-orbit coupling on electron-nucleus hyperfine coupling calculated at the restricted active space level for Kramers doubletsKamal Sharkas, Ben Pritchard, Jochen AutschbachThe Journal of Physical Chemistry Letters|August 13, 2015
Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-PrinciplesFrédéric Gendron, Kamal Sharkas, Jochen AutschbachInorganic Chemistry|July 28, 2012
Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bondingBen Pritchard, Jochen AutschbachJournal of Chemical Theory and Computation|November 25, 2015
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical ShiftsFredy Aquino, Ben Pritchard, Jochen AutschbachJournal of Chemical Theory and Computation|November 26, 2015
Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional TheoryJochen Autschbach, Serguei Patchkovskii, Ben PritchardInorganic Chemistry|July 31, 2014
Magnetic resonance properties of actinyl carbonate complexes and plutonyl(VI)-tris-nitrateFrédéric Gendron, Ben Pritchard, Hélène Bolvin, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 23, 2014
Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field modelsFrédéric Gendron, Dayán Páez-Hernández, François-Paul Notter, et al.Environmental Science & Technology Letters|February 17, 2025
Defluorination Mechanisms and Real-Time Dynamics of Per- and Polyfluoroalkyl Substances on Electrified SurfacesKamal Sharkas, Bryan M WongThe Journal of Chemical Physics|December 3, 2008
Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniquesJochen AutschbachThe Journal of Chemical Physics|October 2, 2007
Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constantsJochen AutschbachPageof 37