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The Journal of Physical Chemistry. A
|
March 17, 2022
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
Oskar Weser, Niklas Liebermann, Daniel Kats, et al.
The Journal of Chemical Physics
|
April 15, 2026
Multireference perturbation theory reveals the intricate excited-state electronic structure of the 2-phenylpyridine ligand
Mario Taddei, Davide Accomasso, Giovanni Li Manni, et al.
The Journal of Chemical Physics
|
November 29, 2014
Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations
Chad E Hoyer, Giovanni Li Manni, Donald G Truhlar, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
Giovanni Li Manni, Dongxia Ma, Francesco Aquilante, et al.
Journal of Chemical Theory and Computation
|
September 1, 2021
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay A Bogdanov, et al.
Journal of Chemical Theory and Computation
|
May 15, 2026
Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension
Maru Song, Luca Bonfirraro, Ignacio Fdez Galván, et al.
Journal of Chemical Theory and Computation
|
June 16, 2026
Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces
Luca Bonfirraro, Oskar Weser, Carmen J Calzado, et al.
The Journal of Physical Chemistry. A
|
May 28, 2021
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)<sub>4</sub>S<sub>4</sub>] Cubanes
Giovanni Li Manni, Werner Dobrautz, Nikolay A Bogdanov, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
Konstantinos D Vogiatzis, Giovanni Li Manni, Samuel J Stoneburner, et al.
Journal of Chemical Theory and Computation
|
December 19, 2015
Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
Rebecca K Carlson, Giovanni Li Manni, Andrew L Sonnenberger, et al.
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of 5
Search research articles
Search
Showing results (21-30 of 44) with videos related to
Sort By:
Page
of 5
The Journal of Physical Chemistry. A
|
March 17, 2022
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
Oskar Weser, Niklas Liebermann, Daniel Kats, et al.
The Journal of Chemical Physics
|
April 15, 2026
Multireference perturbation theory reveals the intricate excited-state electronic structure of the 2-phenylpyridine ligand
Mario Taddei, Davide Accomasso, Giovanni Li Manni, et al.
The Journal of Chemical Physics
|
November 29, 2014
Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations
Chad E Hoyer, Giovanni Li Manni, Donald G Truhlar, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
Giovanni Li Manni, Dongxia Ma, Francesco Aquilante, et al.
Journal of Chemical Theory and Computation
|
September 1, 2021
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay A Bogdanov, et al.
Journal of Chemical Theory and Computation
|
May 15, 2026
Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension
Maru Song, Luca Bonfirraro, Ignacio Fdez Galván, et al.
Journal of Chemical Theory and Computation
|
June 16, 2026
Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces
Luca Bonfirraro, Oskar Weser, Carmen J Calzado, et al.
The Journal of Physical Chemistry. A
|
May 28, 2021
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)<sub>4</sub>S<sub>4</sub>] Cubanes
Giovanni Li Manni, Werner Dobrautz, Nikolay A Bogdanov, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
Konstantinos D Vogiatzis, Giovanni Li Manni, Samuel J Stoneburner, et al.
Journal of Chemical Theory and Computation
|
December 19, 2015
Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
Rebecca K Carlson, Giovanni Li Manni, Andrew L Sonnenberger, et al.
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of 5