Search research articles
Contact Us
Filters
Showing results (31-40 of 357) with videos related to
Page
of 36
Sort By:
The Journal of Physical Chemistry Letters
|
August 20, 2015
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
Monika Srebro, Jochen Autschbach
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
July 30, 2013
Computational analysis of (47/49)Ti NMR shifts and electric field gradient tensors of half-titanocene complexes: structure-bonding-property relationships
Monika Srebro, Jochen Autschbach
Journal of Chemical Theory and Computation
|
October 7, 2016
Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f<sup>1</sup> vs 5f<sup>2</sup> Actinides
Frédéric Gendron, Jochen Autschbach
The Journal of Physical Chemistry Letters
|
January 24, 2017
Puzzling Lack of Temperature Dependence of the PuO<sub>2</sub> Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations
Frédéric Gendron, Jochen Autschbach
The Journal of Chemical Physics
|
July 26, 2006
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
Mykhaylo Krykunov, Jochen Autschbach
Inorganic Chemistry
|
August 25, 2023
Computing Unknown Compounds: A Balancing Act between Science and Science Fiction
Jochen Autschbach, Stefanie Dehnen
The Journal of Chemical Physics
|
February 10, 2015
Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules
Bob Martin, Jochen Autschbach
The Journal of Physical Chemistry Letters
|
May 23, 2023
Density-Corrected Density Functional Theory for Molecular Properties
Pierpaolo Morgante, Jochen Autschbach
Journal of Chemical Theory and Computation
|
June 10, 2024
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study
Augustine Obeng, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
March 9, 2016
Kohn-Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex
Bob Martin, Jochen Autschbach
Page
of 36
Search research articles
Search
Showing results (31-40 of 357) with videos related to
Sort By:
Page
of 36
The Journal of Physical Chemistry Letters
|
August 20, 2015
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
Monika Srebro, Jochen Autschbach
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
July 30, 2013
Computational analysis of (47/49)Ti NMR shifts and electric field gradient tensors of half-titanocene complexes: structure-bonding-property relationships
Monika Srebro, Jochen Autschbach
Journal of Chemical Theory and Computation
|
October 7, 2016
Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f<sup>1</sup> vs 5f<sup>2</sup> Actinides
Frédéric Gendron, Jochen Autschbach
The Journal of Physical Chemistry Letters
|
January 24, 2017
Puzzling Lack of Temperature Dependence of the PuO<sub>2</sub> Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations
Frédéric Gendron, Jochen Autschbach
The Journal of Chemical Physics
|
July 26, 2006
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
Mykhaylo Krykunov, Jochen Autschbach
Inorganic Chemistry
|
August 25, 2023
Computing Unknown Compounds: A Balancing Act between Science and Science Fiction
Jochen Autschbach, Stefanie Dehnen
The Journal of Chemical Physics
|
February 10, 2015
Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules
Bob Martin, Jochen Autschbach
The Journal of Physical Chemistry Letters
|
May 23, 2023
Density-Corrected Density Functional Theory for Molecular Properties
Pierpaolo Morgante, Jochen Autschbach
Journal of Chemical Theory and Computation
|
June 10, 2024
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study
Augustine Obeng, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
March 9, 2016
Kohn-Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex
Bob Martin, Jochen Autschbach
Page
of 36