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Physical Chemistry Chemical Physics : PCCP
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September 29, 2005
Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
Matteo Cavalleri, Michael Odelius, Dennis Nordlund, et al.
The Journal of Chemical Physics
|
October 3, 2014
Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states
Rahul V Pinjari, Mickaël G Delcey, Meiyuan Guo, et al.
Journal of Computational Chemistry
|
October 28, 2015
Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra
Rahul V Pinjari, Mickaël G Delcey, Meiyuan Guo, et al.
The Journal of Chemical Physics
|
October 24, 2015
Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12
Oliver Schalk, Ida Josefsson, Robert Richter, et al.
The Journal of Physical Chemistry. B
|
August 6, 2016
Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption
Joanna Bednarska, Robert Zaleśny, N Arul Murugan, et al.
The Journal of Physical Chemistry Letters
|
September 9, 2021
Nitrogen <i>K</i>-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
Peter Reinholdt, Marta L Vidal, Jacob Kongsted, et al.
The Journal of Chemical Physics
|
July 26, 2023
Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules
Viktoriia Savchenko, Michael Odelius, Ambar Banerjee, et al.
Chemical Science
|
September 12, 2022
Spatial microheterogeneity in the valence band of mixed halide hybrid perovskite materials
Axel Erbing, Bertrand Philippe, Byung-Wook Park, et al.
The Journal of Chemical Physics
|
February 18, 2006
Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
Osamu Takahashi, Michael Odelius, Dennis Nordlund, et al.
The Journal of Physical Chemistry. B
|
June 2, 2015
Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution
Mirabelle Prémont-Schwarz, Simon Schreck, Marcella Iannuzzi, et al.
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of 10
Search research articles
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Showing results (21-30 of 96) with videos related to
Sort By:
Page
of 10
Physical Chemistry Chemical Physics : PCCP
|
September 29, 2005
Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
Matteo Cavalleri, Michael Odelius, Dennis Nordlund, et al.
The Journal of Chemical Physics
|
October 3, 2014
Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states
Rahul V Pinjari, Mickaël G Delcey, Meiyuan Guo, et al.
Journal of Computational Chemistry
|
October 28, 2015
Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra
Rahul V Pinjari, Mickaël G Delcey, Meiyuan Guo, et al.
The Journal of Chemical Physics
|
October 24, 2015
Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12
Oliver Schalk, Ida Josefsson, Robert Richter, et al.
The Journal of Physical Chemistry. B
|
August 6, 2016
Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption
Joanna Bednarska, Robert Zaleśny, N Arul Murugan, et al.
The Journal of Physical Chemistry Letters
|
September 9, 2021
Nitrogen <i>K</i>-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
Peter Reinholdt, Marta L Vidal, Jacob Kongsted, et al.
The Journal of Chemical Physics
|
July 26, 2023
Wave packet theory for non-resonant x-ray emission and non-resonant Auger electron emission in molecules
Viktoriia Savchenko, Michael Odelius, Ambar Banerjee, et al.
Chemical Science
|
September 12, 2022
Spatial microheterogeneity in the valence band of mixed halide hybrid perovskite materials
Axel Erbing, Bertrand Philippe, Byung-Wook Park, et al.
The Journal of Chemical Physics
|
February 18, 2006
Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
Osamu Takahashi, Michael Odelius, Dennis Nordlund, et al.
The Journal of Physical Chemistry. B
|
June 2, 2015
Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution
Mirabelle Prémont-Schwarz, Simon Schreck, Marcella Iannuzzi, et al.
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of 10