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Chemical Reviews
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January 13, 2012
Recent advances in wave function-based methods of molecular-property calculations
Trygve Helgaker, Sonia Coriani, Poul Jørgensen, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters
Taye B Demissie, Michal Repisky, Hui Liu, et al.
The Journal of Physical Chemistry. A
|
November 29, 2013
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
Stanislav Komorovsky, Michal Repisky, Kenneth Ruud, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 13, 2012
A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein
Arnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Kenneth Ruud, et al.
The Journal of Physical Chemistry. A
|
July 18, 2025
Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach
Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, et al.
The Journal of Chemical Physics
|
July 23, 2004
Calibration of the n-electron valence state perturbation theory approach
Remco W A Havenith, Peter R Taylor, Celestino Angeli, et al.
Journal of Chemical Theory and Computation
|
October 30, 2016
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
Lukas Konecny, Marius Kadek, Stanislav Komorovsky, et al.
The Journal of Physical Chemistry. A
|
January 11, 2014
Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules
Bin Gao, Magnus Ringholm, Radovan Bast, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 25, 2010
The ab initio calculation of molecular electric, magnetic and geometric properties
Radovan Bast, Ulf Ekström, Bin Gao, et al.
The Journal of Chemical Physics
|
January 5, 2017
Indirect NMR spin-spin coupling constants in diatomic alkali halides
Michał Jaszuński, Andrej Antušek, Taye B Demissie, et al.
Page
of 17
Search research articles
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Showing results (111-120 of 161) with videos related to
Sort By:
Page
of 17
Chemical Reviews
|
January 13, 2012
Recent advances in wave function-based methods of molecular-property calculations
Trygve Helgaker, Sonia Coriani, Poul Jørgensen, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters
Taye B Demissie, Michal Repisky, Hui Liu, et al.
The Journal of Physical Chemistry. A
|
November 29, 2013
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
Stanislav Komorovsky, Michal Repisky, Kenneth Ruud, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 13, 2012
A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein
Arnfinn Hykkerud Steindal, Jógvan Magnus Haugaard Olsen, Kenneth Ruud, et al.
The Journal of Physical Chemistry. A
|
July 18, 2025
Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach
Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, et al.
The Journal of Chemical Physics
|
July 23, 2004
Calibration of the n-electron valence state perturbation theory approach
Remco W A Havenith, Peter R Taylor, Celestino Angeli, et al.
Journal of Chemical Theory and Computation
|
October 30, 2016
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
Lukas Konecny, Marius Kadek, Stanislav Komorovsky, et al.
The Journal of Physical Chemistry. A
|
January 11, 2014
Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules
Bin Gao, Magnus Ringholm, Radovan Bast, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 25, 2010
The ab initio calculation of molecular electric, magnetic and geometric properties
Radovan Bast, Ulf Ekström, Bin Gao, et al.
The Journal of Chemical Physics
|
January 5, 2017
Indirect NMR spin-spin coupling constants in diatomic alkali halides
Michał Jaszuński, Andrej Antušek, Taye B Demissie, et al.
Page
of 17