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Journal of Chemical Theory and Computation
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June 7, 2023
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Yorick L A Schmerwitz, Gianluca Levi, Hannes Jónsson
Journal of Chemical Theory and Computation
|
March 16, 2026
Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States
Yorick L A Schmerwitz, Elli Selenius, Gianluca Levi
Journal of Chemical Theory and Computation
|
December 28, 2023
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface
Yorick L A Schmerwitz, Vilhjálmur Ásgeirsson, Hannes Jónsson
Journal of Chemical Theory and Computation
|
May 2, 2024
Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States
Elli Selenius, Alec Elías Sigurdarson, Yorick L A Schmerwitz, et al.
The Journal of Physical Chemistry Letters
|
April 28, 2022
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L A Schmerwitz, Aleksei V Ivanov, Elvar Ö Jónsson, et al.
The Journal of Chemical Physics
|
December 4, 2023
Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction
Alec E Sigurdarson, Yorick L A Schmerwitz, Dagrún K V Tveiten, et al.
Journal of Chemical Theory and Computation
|
February 27, 2025
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Yorick L A Schmerwitz, Louis Thirion, Gianluca Levi, et al.
The Journal of Physical Chemistry Letters
|
April 14, 2025
Fine Tuning of the Rotational Speed of Light-Driven, Second-Generation Molecular Motors by Fluorine Substitution
Ivan Tambovtsev, Yorick L A Schmerwitz, Gianluca Levi, et al.
Journal of Chemical Theory and Computation
|
March 24, 2026
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion, et al.
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Search research articles
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Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
June 7, 2023
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Yorick L A Schmerwitz, Gianluca Levi, Hannes Jónsson
Journal of Chemical Theory and Computation
|
March 16, 2026
Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States
Yorick L A Schmerwitz, Elli Selenius, Gianluca Levi
Journal of Chemical Theory and Computation
|
December 28, 2023
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface
Yorick L A Schmerwitz, Vilhjálmur Ásgeirsson, Hannes Jónsson
Journal of Chemical Theory and Computation
|
May 2, 2024
Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States
Elli Selenius, Alec Elías Sigurdarson, Yorick L A Schmerwitz, et al.
The Journal of Physical Chemistry Letters
|
April 28, 2022
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L A Schmerwitz, Aleksei V Ivanov, Elvar Ö Jónsson, et al.
The Journal of Chemical Physics
|
December 4, 2023
Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction
Alec E Sigurdarson, Yorick L A Schmerwitz, Dagrún K V Tveiten, et al.
Journal of Chemical Theory and Computation
|
February 27, 2025
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Yorick L A Schmerwitz, Louis Thirion, Gianluca Levi, et al.
The Journal of Physical Chemistry Letters
|
April 14, 2025
Fine Tuning of the Rotational Speed of Light-Driven, Second-Generation Molecular Motors by Fluorine Substitution
Ivan Tambovtsev, Yorick L A Schmerwitz, Gianluca Levi, et al.
Journal of Chemical Theory and Computation
|
March 24, 2026
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion, et al.
Page
of 1