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Jochen Autschbach

Showing results (101-110 of 357) with videos related to

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The Journal of Chemical Physics|April 20, 2005
Ab initio calculation of the C/D ratio of magnetic circular dichroismMichael Seth, Tom Ziegler, Jochen Autschbach
The Journal of Physical Chemistry Letters|August 13, 2015
Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-PrinciplesFrédéric Gendron, Kamal Sharkas, Jochen Autschbach
Journal of Chemical Theory and Computation|December 1, 2015
Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit CouplingFredy Aquino, Niranjan Govind, Jochen Autschbach
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 Autschbach
Journal of Chemical Theory and Computation|November 21, 2015
Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State FunctionalTom Ziegler, Mykhaylo Krykunov, Jochen Autschbach
Journal of Chemical Theory and Computation|November 25, 2015
Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density FunctionalsFredy Aquino, Niranjan Govind, Jochen Autschbach
Inorganic Chemistry|November 27, 2014
Magnetic properties and electronic structures of Ar3U(IV)–L Complexes with Ar = C5(CH3)4H(–) or C5H5(–) and L = CH3, NO, and ClFrédéric Gendron, Boris Le Guennic, Jochen Autschbach
Inorganic Chemistry|June 10, 2017
Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and <sup>17</sup>O Quadrupolar Relaxation Studied by ab Initio Molecular DynamicsAlex Marchenko, Lionel A Truflandier, Jochen Autschbach
Journal of the American Chemical Society|April 17, 2003
A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexesJochen Autschbach, Ciprian D Igna, Tom Ziegler
Topics in Current Chemistry|February 16, 2011
Time-dependent density functional response theory for electronic chiroptical properties of chiral moleculesJochen Autschbach, Lucia Nitsch-Velasquez, Mark Rudolph
Pageof 36

Showing results (101-110 of 357) with videos related to

Sort By:
Pageof 36
The Journal of Chemical Physics|April 20, 2005
Ab initio calculation of the C/D ratio of magnetic circular dichroismMichael Seth, Tom Ziegler, Jochen Autschbach
The Journal of Physical Chemistry Letters|August 13, 2015
Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-PrinciplesFrédéric Gendron, Kamal Sharkas, Jochen Autschbach
Journal of Chemical Theory and Computation|December 1, 2015
Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit CouplingFredy Aquino, Niranjan Govind, Jochen Autschbach
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 Autschbach
Journal of Chemical Theory and Computation|November 21, 2015
Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State FunctionalTom Ziegler, Mykhaylo Krykunov, Jochen Autschbach
Journal of Chemical Theory and Computation|November 25, 2015
Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density FunctionalsFredy Aquino, Niranjan Govind, Jochen Autschbach
Inorganic Chemistry|November 27, 2014
Magnetic properties and electronic structures of Ar3U(IV)–L Complexes with Ar = C5(CH3)4H(–) or C5H5(–) and L = CH3, NO, and ClFrédéric Gendron, Boris Le Guennic, Jochen Autschbach
Inorganic Chemistry|June 10, 2017
Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and <sup>17</sup>O Quadrupolar Relaxation Studied by ab Initio Molecular DynamicsAlex Marchenko, Lionel A Truflandier, Jochen Autschbach
Journal of the American Chemical Society|April 17, 2003
A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexesJochen Autschbach, Ciprian D Igna, Tom Ziegler
Topics in Current Chemistry|February 16, 2011
Time-dependent density functional response theory for electronic chiroptical properties of chiral moleculesJochen Autschbach, Lucia Nitsch-Velasquez, Mark Rudolph
Pageof 36