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The Journal of Physical Chemistry. A
|
June 12, 2019
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms
Artur Wodyński, Martin Kaupp
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 9, 2014
On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical study
Johannes Schraut, Martin Kaupp
Inorganic Chemistry
|
December 19, 2006
Where is the limit of highly fluorinated high-oxidation-state osmium species?
Sebastian Riedel, Martin Kaupp
Journal of Chemical Theory and Computation
|
July 24, 2020
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra
Robin Grotjahn, Martin Kaupp
Journal of Chemical Theory and Computation
|
September 28, 2022
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
Artur Wodyński, Martin Kaupp
Journal of Chemical Theory and Computation
|
November 18, 2015
Efficient Self-Consistent Implementation of Local Hybrid Functionals
Hilke Bahmann, Martin Kaupp
Journal of Chemical Theory and Computation
|
January 30, 2018
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin Hamiltonians
Artur Wodyński, Martin Kaupp
Journal of Computational Chemistry
|
January 24, 2026
Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model
Artur Wodyński, Martin Kaupp
Journal of Chemical Theory and Computation
|
July 18, 2025
"Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical Correlation
Artur Wodyński, Martin Kaupp
Journal of Chemical Theory and Computation
|
May 19, 2023
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required
Susanne Fürst, Martin Kaupp
Page
of 26
Search research articles
Search
Showing results (21-30 of 255) with videos related to
Sort By:
Page
of 26
The Journal of Physical Chemistry. A
|
June 12, 2019
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms
Artur Wodyński, Martin Kaupp
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 9, 2014
On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical study
Johannes Schraut, Martin Kaupp
Inorganic Chemistry
|
December 19, 2006
Where is the limit of highly fluorinated high-oxidation-state osmium species?
Sebastian Riedel, Martin Kaupp
Journal of Chemical Theory and Computation
|
July 24, 2020
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra
Robin Grotjahn, Martin Kaupp
Journal of Chemical Theory and Computation
|
September 28, 2022
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
Artur Wodyński, Martin Kaupp
Journal of Chemical Theory and Computation
|
November 18, 2015
Efficient Self-Consistent Implementation of Local Hybrid Functionals
Hilke Bahmann, Martin Kaupp
Journal of Chemical Theory and Computation
|
January 30, 2018
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin Hamiltonians
Artur Wodyński, Martin Kaupp
Journal of Computational Chemistry
|
January 24, 2026
Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation Model
Artur Wodyński, Martin Kaupp
Journal of Chemical Theory and Computation
|
July 18, 2025
"Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical Correlation
Artur Wodyński, Martin Kaupp
Journal of Chemical Theory and Computation
|
May 19, 2023
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required
Susanne Fürst, Martin Kaupp
Page
of 26