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The Journal of Physical Chemistry. B
|
January 26, 2023
Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical, and Gas Phases
Adam Philips, Jochen Autschbach
Journal of Chemical Theory and Computation
|
June 22, 2023
Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion
Pierpaolo Morgante, Jochen Autschbach
The Journal of Chemical Physics
|
August 1, 2016
Erratum: "Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules" [J. Chem. Phys. 142, 054108 (2015)]
Bob Martin, Jochen Autschbach
The Journal of Physical Chemistry. A
|
August 22, 2022
Density Functional Response Calculations of Dispersion Coefficients <i>C</i><sub>6</sub> and <i>C</i><sub>9</sub> of Closed- and Open-Shell Systems
Laura Abella, Jochen Autschbach
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 6, 2011
Modeling of heavy-atom-ligand NMR spin-spin coupling in solution: molecular dynamics study and natural bond orbital analysis of Hg-C coupling constants
Shaohui Zheng, Jochen Autschbach
Journal of the American Chemical Society
|
August 24, 2007
Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution
Jochen Autschbach, Mariusz Sterzel
The Journal of Chemical Physics
|
January 6, 2006
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory
Mykhaylo Krykunov, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 24, 2015
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation
Monika Srebro, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 29, 2015
Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds
Salvador Moncho, Jochen Autschbach
Magnetic Resonance in Chemistry : MRC
|
June 30, 2010
Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX₃, X = F, Cl, Br, I
Salvador Moncho, Jochen Autschbach
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of 36
Search research articles
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Showing results (11-20 of 357) with videos related to
Sort By:
Page
of 36
The Journal of Physical Chemistry. B
|
January 26, 2023
Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical, and Gas Phases
Adam Philips, Jochen Autschbach
Journal of Chemical Theory and Computation
|
June 22, 2023
Strategies to Calculate Fukui Functions and Applications to Radicals with SOMO-HOMO Inversion
Pierpaolo Morgante, Jochen Autschbach
The Journal of Chemical Physics
|
August 1, 2016
Erratum: "Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules" [J. Chem. Phys. 142, 054108 (2015)]
Bob Martin, Jochen Autschbach
The Journal of Physical Chemistry. A
|
August 22, 2022
Density Functional Response Calculations of Dispersion Coefficients <i>C</i><sub>6</sub> and <i>C</i><sub>9</sub> of Closed- and Open-Shell Systems
Laura Abella, Jochen Autschbach
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 6, 2011
Modeling of heavy-atom-ligand NMR spin-spin coupling in solution: molecular dynamics study and natural bond orbital analysis of Hg-C coupling constants
Shaohui Zheng, Jochen Autschbach
Journal of the American Chemical Society
|
August 24, 2007
Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution
Jochen Autschbach, Mariusz Sterzel
The Journal of Chemical Physics
|
January 6, 2006
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory
Mykhaylo Krykunov, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 24, 2015
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation
Monika Srebro, Jochen Autschbach
Journal of Chemical Theory and Computation
|
November 29, 2015
Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds
Salvador Moncho, Jochen Autschbach
Magnetic Resonance in Chemistry : MRC
|
June 30, 2010
Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX₃, X = F, Cl, Br, I
Salvador Moncho, Jochen Autschbach
Page
of 36