Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
Wodyński, Artur, Kaupp, Martin
Published in Journal of chemical theory and computation (11.10.2022)
Published in Journal of chemical theory and computation (11.10.2022)
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Journal Article
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
Wodyński, Artur, Kaupp, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.07.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.07.2019)
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Journal Article
Strong-correlation density functionals made simple
Wodyński, Artur, Arbuznikov, Alexei V, Kaupp, Martin
Published in The Journal of chemical physics (28.06.2023)
Published in The Journal of chemical physics (28.06.2023)
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Journal Article
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density
Wodyński, Artur, Lauw, Bryan, Reimann, Marc, Kaupp, Martin
Published in Journal of chemical theory and computation (12.03.2024)
Published in Journal of chemical theory and computation (12.03.2024)
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Journal Article
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Schattenberg, Caspar J., Wodyński, Artur, Åström, Hugo, Sundholm, Dage, Kaupp, Martin, Lehtola, Susi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.12.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.12.2023)
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Journal Article
Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density
Kaupp, Martin, Wodyński, Artur, Arbuznikov, Alexei V., Fürst, Susanne, Schattenberg, Caspar J.
Published in Accounts of chemical research (02.07.2024)
Published in Accounts of chemical research (02.07.2024)
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Journal Article
TURBOMOLE: Today and Tomorrow
Franzke, Yannick J., Holzer, Christof, Andersen, Josefine H., Begušić, Tomislav, Bruder, Florian, Coriani, Sonia, Della Sala, Fabio, Fabiano, Eduardo, Fedotov, Daniil A., Fürst, Susanne, Gillhuber, Sebastian, Grotjahn, Robin, Kaupp, Martin, Kehry, Max, Krstić, Marjan, Mack, Fabian, Majumdar, Sourav, Nguyen, Brian D., Parker, Shane M., Pauly, Fabian, Pausch, Ansgar, Perlt, Eva, Phun, Gabriel S., Rajabi, Ahmadreza, Rappoport, Dmitrij, Samal, Bibek, Schrader, Tim, Sharma, Manas, Tapavicza, Enrico, Treß, Robert S., Voora, Vamsee, Wodyński, Artur, Yu, Jason M., Zerulla, Benedikt, Furche, Filipp, Hättig, Christof, Sierka, Marek, Tew, David P., Weigend, Florian
Published in Journal of chemical theory and computation (24.10.2023)
Published in Journal of chemical theory and computation (24.10.2023)
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Journal Article
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin Hamiltonians
Wodyński, Artur, Kaupp, Martin
Published in Journal of chemical theory and computation (13.03.2018)
Published in Journal of chemical theory and computation (13.03.2018)
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Journal Article
The selectivity of diglycolamide (TODGA) and bis-triazine-bipyridine (BTBP) ligands in actinide/lanthanide complexation and solvent extraction separation - a theoretical approach
Narbutt, Jerzy, Wodyński, Artur, Pecul, Magdalena
Published in Dalton transactions : an international journal of inorganic chemistry (14.02.2015)
Published in Dalton transactions : an international journal of inorganic chemistry (14.02.2015)
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Journal Article
The Relativistic Effects on the Carbon–Carbon Coupling Constants Mediated by a Heavy Atom
Wodyński, Artur, Malkina, Olga L, Pecul, Magdalena
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.07.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.07.2016)
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Journal Article
A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides
Wodyński, Artur, Repiský, Michal, Pecul, Magdalena
Published in The Journal of chemical physics (07.07.2012)
Published in The Journal of chemical physics (07.07.2012)
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Journal Article
Scalar Relaxation of the Second Kind A Potential Source of Information on the Dynamics of Molecular Movements. 2. Magnetic Dipole Moments and Magnetic Shielding of Bromine Nuclei
Gryff-Keller, Adam, Molchanov, Sergey, Wodyński, Artur
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.01.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.01.2014)
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Journal Article
Shielding and Indirect Spin–Spin Coupling Tensors in the Presence of a Heavy Atom: An Experimental and Theoretical Study of Bis(phenylethynyl)mercury
Gryff-Keller, Adam, Kraska-Dziadecka, Anna, Molchanov, Sergey, Wodyński, Artur
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.11.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.11.2012)
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Journal Article
Scalar Relaxation of the Second Kind. A Potential Source of Information on the Dynamics of Molecular Movements. 4. Molecules with Collinear C–H and C–Br Bonds
Bernatowicz, Piotr, Kubica, Dominika, Ociepa, Michał, Wodyński, Artur, Gryff-Keller, Adam
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.06.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.06.2014)
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Journal Article
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, Yu, Jason M.
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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Journal Article
Investigation of Isolated IrF5−, IrF6− Anions and M[IrF6] (M=Na, K, Rb, Cs) Ion Pairs by Matrix‐Isolation Spectroscopy and Relativistic Quantum‐Chemical Calculations
Lu, Yan, Wodyński, Artur, Reimann, Marc, Medel, Robert, Kaupp, Martin, Riedel, Sebastian
Published in Chemistry : a European journal (17.06.2024)
Published in Chemistry : a European journal (17.06.2024)
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Journal Article