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The Journal of Physical Chemistry. A
|
January 23, 2025
Self-consistent Quantum Linear Response with a Polarizable Embedding Environment
Peter Reinholdt, Erik Kjellgren, Karl Michael Ziems, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 6, 2021
Prediction of the standard potentials for one-electron oxidation of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>' tetrasubstituted <i>p</i>-phenylenediamines by calculation
Cecilie L Andersen, Evanildo G Lacerda, Jørn B Christensen, et al.
Journal of Chemical Theory and Computation
|
February 1, 2024
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants
Ronan Gleeson, Patrick A Aggelund, Frederik C Østergaard, et al.
The Journal of Chemical Physics
|
March 25, 2010
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode
Andrey Yachmenev, Sergei N Yurchenko, Ivana Paidarová, et al.
The Journal of Chemical Physics
|
September 25, 2024
Divergences in classical and quantum linear response and equation of motion formulations
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, et al.
The Journal of Chemical Physics
|
October 3, 2025
Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators
Erik Rosendahl Kjellgren, Karl Michael Ziems, Peter Reinholdt, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes
Patricio F Provasi, Gustavo A Aucar, Marina Sanchez, et al.
Magnetic Resonance in Chemistry : MRC
|
October 31, 2009
Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes
Yury Yu Rusakov, Leonid B Krivdin, Stephan P A Sauer, et al.
The Journal of Physical Chemistry. A
|
September 29, 2009
Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons
Heidi H Falden, Kasper R Falster-Hansen, Keld L Bak, et al.
Journal of Computational Chemistry
|
June 12, 2012
On the importance of excited state dynamic response electron correlation in polarizable embedding methods
Janus J Eriksen, Stephan P A Sauer, Kurt V Mikkelsen, et al.
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Search research articles
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Showing results (81-90 of 120) with videos related to
Sort By:
Page
of 12
The Journal of Physical Chemistry. A
|
January 23, 2025
Self-consistent Quantum Linear Response with a Polarizable Embedding Environment
Peter Reinholdt, Erik Kjellgren, Karl Michael Ziems, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 6, 2021
Prediction of the standard potentials for one-electron oxidation of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>' tetrasubstituted <i>p</i>-phenylenediamines by calculation
Cecilie L Andersen, Evanildo G Lacerda, Jørn B Christensen, et al.
Journal of Chemical Theory and Computation
|
February 1, 2024
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants
Ronan Gleeson, Patrick A Aggelund, Frederik C Østergaard, et al.
The Journal of Chemical Physics
|
March 25, 2010
Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode
Andrey Yachmenev, Sergei N Yurchenko, Ivana Paidarová, et al.
The Journal of Chemical Physics
|
September 25, 2024
Divergences in classical and quantum linear response and equation of motion formulations
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, et al.
The Journal of Chemical Physics
|
October 3, 2025
Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators
Erik Rosendahl Kjellgren, Karl Michael Ziems, Peter Reinholdt, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes
Patricio F Provasi, Gustavo A Aucar, Marina Sanchez, et al.
Magnetic Resonance in Chemistry : MRC
|
October 31, 2009
Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes
Yury Yu Rusakov, Leonid B Krivdin, Stephan P A Sauer, et al.
The Journal of Physical Chemistry. A
|
September 29, 2009
Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons
Heidi H Falden, Kasper R Falster-Hansen, Keld L Bak, et al.
Journal of Computational Chemistry
|
June 12, 2012
On the importance of excited state dynamic response electron correlation in polarizable embedding methods
Janus J Eriksen, Stephan P A Sauer, Kurt V Mikkelsen, et al.
Page
of 12