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Journal of Chemical Theory and Computation
|
October 24, 2023
Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Eirill Hauge, Håkon Emil Kristiansen, Lukas Konecny, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 8, 2015
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
Jan Vícha, Jan Novotný, Michal Straka, et al.
Journal of Chemical Theory and Computation
|
July 7, 2017
Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling
Jan Novotný, Jan Vícha, Pankaj L Bora, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation
Michal Repisky, Lukas Konecny, Marius Kadek, et al.
The Journal of Chemical Physics
|
December 24, 2013
Spin-rotation and NMR shielding constants in HCl
Michał Jaszuński, Michal Repisky, Taye B Demissie, et al.
The Journal of Physical Chemistry. B
|
December 27, 2005
Probing structure in the polymorphic domain of the L-enantiomer of N-benzoyl-phenylalanine by means of 2D solid-state NMR spectroscopy and DFT calculations
Colan E Hughes, Sebastian Olejniczak, Jan Helinski, et al.
Journal of Chemical Theory and Computation
|
August 9, 2021
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
Johann V Pototschnig, Anastasios Papadopoulos, Dmitry I Lyakh, et al.
Dalton Transactions (Cambridge, England : 2003)
|
March 28, 2019
Four-component relativistic <sup>31</sup>P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations
Abril C Castro, Heike Fliegl, Michele Cascella, et al.
Inorganic Chemistry
|
November 20, 2015
Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides
Hee-Won Suh, David Balcells, Alison J Edwards, et al.
The Journal of Chemical Physics
|
May 17, 2020
ReSpect: Relativistic spectroscopy DFT program package
Michal Repisky, Stanislav Komorovsky, Marius Kadek, et al.
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of 5
Search research articles
Search
Showing results (31-40 of 42) with videos related to
Sort By:
Page
of 5
Journal of Chemical Theory and Computation
|
October 24, 2023
Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Eirill Hauge, Håkon Emil Kristiansen, Lukas Konecny, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 8, 2015
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches
Jan Vícha, Jan Novotný, Michal Straka, et al.
Journal of Chemical Theory and Computation
|
July 7, 2017
Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling
Jan Novotný, Jan Vícha, Pankaj L Bora, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation
Michal Repisky, Lukas Konecny, Marius Kadek, et al.
The Journal of Chemical Physics
|
December 24, 2013
Spin-rotation and NMR shielding constants in HCl
Michał Jaszuński, Michal Repisky, Taye B Demissie, et al.
The Journal of Physical Chemistry. B
|
December 27, 2005
Probing structure in the polymorphic domain of the L-enantiomer of N-benzoyl-phenylalanine by means of 2D solid-state NMR spectroscopy and DFT calculations
Colan E Hughes, Sebastian Olejniczak, Jan Helinski, et al.
Journal of Chemical Theory and Computation
|
August 9, 2021
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
Johann V Pototschnig, Anastasios Papadopoulos, Dmitry I Lyakh, et al.
Dalton Transactions (Cambridge, England : 2003)
|
March 28, 2019
Four-component relativistic <sup>31</sup>P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations
Abril C Castro, Heike Fliegl, Michele Cascella, et al.
Inorganic Chemistry
|
November 20, 2015
Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides
Hee-Won Suh, David Balcells, Alison J Edwards, et al.
The Journal of Chemical Physics
|
May 17, 2020
ReSpect: Relativistic spectroscopy DFT program package
Michal Repisky, Stanislav Komorovsky, Marius Kadek, et al.
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of 5