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Journal of Chemical Theory and Computation
|
December 7, 2017
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M Sand, Chad E Hoyer, Kamal Sharkas, et al.
Journal of Chemical Theory and Computation
|
December 5, 2018
Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra
Meiyuan Guo, Erik Källman, Rahul V Pinjari, et al.
The Journal of Physical Chemistry. A
|
February 26, 2024
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Paul B Calio, Matthew R Hermes, Jie J Bao, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications
Ben Swerts, Liviu F Chibotaru, Roland Lindh, et al.
The Journal of Chemical Physics
|
February 20, 2021
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
Thais R Scott, Meagan S Oakley, Matthew R Hermes, et al.
Journal of Chemical Theory and Computation
|
October 26, 2023
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
Juliana Cuéllar-Zuquin, Ana Julieta Pepino, Ignacio Fdez Galván, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 21, 2017
Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones
Felipe A Augusto, Antonio Francés-Monerris, Ignacio Fdez Galván, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 2, 2015
Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex
Leon Freitag, Stefan Knecht, Sebastian F Keller, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 14, 2015
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex
Leon Freitag, Stefan Knecht, Sebastian F Keller, et al.
The Journal of Chemical Physics
|
February 24, 2020
Non-radiative decay and fragmentation in water molecules after 1a<sub>1</sub> <sup>-1</sup>4a<sub>1</sub> excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
Anna Sankari, Christian Stråhlman, Rami Sankari, et al.
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Search research articles
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Showing results (91-100 of 114) with videos related to
Sort By:
Page
of 12
Journal of Chemical Theory and Computation
|
December 7, 2017
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Andrew M Sand, Chad E Hoyer, Kamal Sharkas, et al.
Journal of Chemical Theory and Computation
|
December 5, 2018
Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra
Meiyuan Guo, Erik Källman, Rahul V Pinjari, et al.
The Journal of Physical Chemistry. A
|
February 26, 2024
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Paul B Calio, Matthew R Hermes, Jie J Bao, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications
Ben Swerts, Liviu F Chibotaru, Roland Lindh, et al.
The Journal of Chemical Physics
|
February 20, 2021
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
Thais R Scott, Meagan S Oakley, Matthew R Hermes, et al.
Journal of Chemical Theory and Computation
|
October 26, 2023
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
Juliana Cuéllar-Zuquin, Ana Julieta Pepino, Ignacio Fdez Galván, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 21, 2017
Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones
Felipe A Augusto, Antonio Francés-Monerris, Ignacio Fdez Galván, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 2, 2015
Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex
Leon Freitag, Stefan Knecht, Sebastian F Keller, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 14, 2015
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex
Leon Freitag, Stefan Knecht, Sebastian F Keller, et al.
The Journal of Chemical Physics
|
February 24, 2020
Non-radiative decay and fragmentation in water molecules after 1a<sub>1</sub> <sup>-1</sup>4a<sub>1</sub> excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
Anna Sankari, Christian Stråhlman, Rami Sankari, et al.
Page
of 12