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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 28, 2022
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals
Alberto Fernández-Alarcón, Jochen Autschbach
Dalton Transactions (Cambridge, England : 2003)
|
January 13, 2022
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
Dumitru-Claudiu Sergentu, Jochen Autschbach
Accounts of Chemical Research
|
January 22, 2025
Using NMR Spectroscopy to Evaluate Metal-Ligand Bond Covalency for the f Elements
Trevor W Hayton, Jochen Autschbach
Journal of the American Chemical Society
|
August 3, 2006
Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging
Brendan C Mort, Jochen Autschbach
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 18, 2004
Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory
Jochen Autschbach, Boris Le Guennic
Journal of the American Chemical Society
|
February 20, 2010
Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution
Lionel A Truflandier, Jochen Autschbach
Journal of Chemical Theory and Computation
|
December 2, 2015
Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics
Matthew D Kundrat, Jochen Autschbach
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 17, 2007
Temperature dependence of the optical rotation in six bicyclic organic molecules calculated by vibrational averaging
Brendan C Mort, Jochen Autschbach
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 5, 2008
A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties
Brendan C Mort, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 18, 2021
Spin-Orbit Natural Transition Orbitals and Spin-Forbidden Transitions
Rulin Feng, Xiaojuan Yu, Jochen Autschbach
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of 36
Search research articles
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Showing results (71-80 of 357) with videos related to
Sort By:
Page
of 36
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 28, 2022
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals
Alberto Fernández-Alarcón, Jochen Autschbach
Dalton Transactions (Cambridge, England : 2003)
|
January 13, 2022
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory
Dumitru-Claudiu Sergentu, Jochen Autschbach
Accounts of Chemical Research
|
January 22, 2025
Using NMR Spectroscopy to Evaluate Metal-Ligand Bond Covalency for the f Elements
Trevor W Hayton, Jochen Autschbach
Journal of the American Chemical Society
|
August 3, 2006
Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging
Brendan C Mort, Jochen Autschbach
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 18, 2004
Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory
Jochen Autschbach, Boris Le Guennic
Journal of the American Chemical Society
|
February 20, 2010
Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution
Lionel A Truflandier, Jochen Autschbach
Journal of Chemical Theory and Computation
|
December 2, 2015
Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics
Matthew D Kundrat, Jochen Autschbach
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 17, 2007
Temperature dependence of the optical rotation in six bicyclic organic molecules calculated by vibrational averaging
Brendan C Mort, Jochen Autschbach
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 5, 2008
A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties
Brendan C Mort, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 18, 2021
Spin-Orbit Natural Transition Orbitals and Spin-Forbidden Transitions
Rulin Feng, Xiaojuan Yu, Jochen Autschbach
Page
of 36