A Relativistic Quantum-Chemical Analysis of the trans Influence on 1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes
Greif, Anja H, Hrobárik, Peter, Hrobáriková, Veronika, Arbuznikov, Alexei V, Autschbach, Jochen, Kaupp, Martin
Published in Inorganic chemistry (03.08.2015)
Published in Inorganic chemistry (03.08.2015)
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Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory
Arbuznikov, Alexei V, Vaara, Juha, Kaupp, Martin
Published in The Journal of chemical physics (01.02.2004)
Published in The Journal of chemical physics (01.02.2004)
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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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A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation
Haasler, Matthias, Maier, Toni M, Grotjahn, Robin, Gückel, Simon, Arbuznikov, Alexei V, Kaupp, Martin
Published in Journal of chemical theory and computation (08.09.2020)
Published in Journal of chemical theory and computation (08.09.2020)
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Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach
Reviakine, Roman, Arbuznikov, Alexei V, Tremblay, Jean-Christophe, Remenyi, Christian, Malkina, Olga L, Malkin, Vladimir G, Kaupp, Martin
Published in The Journal of chemical physics (07.08.2006)
Published in The Journal of chemical physics (07.08.2006)
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Teale, Andrew M, Helgaker, Trygve, Savin, Andreas, Adamo, Carlo, Aradi, Bálint, Arbuznikov, Alexei V, Ayers, Paul W, Baerends, Evert Jan, Barone, Vincenzo, Calaminici, Patrizia, Cancès, Eric, Carter, Emily A, Chattaraj, Pratim Kumar, Chermette, Henry, Ciofini, Ilaria, Crawford, T. Daniel, De Proft, Frank, Dobson, John F, Draxl, Claudia, Frauenheim, Thomas, Fromager, Emmanuel, Fuentealba, Patricio, Gagliardi, Laura, Galli, Giulia, Gao, Jiali, Geerlings, Paul, Gidopoulos, Nikitas, Gill, Peter M. W, Gori-Giorgi, Paola, Görling, Andreas, Gould, Tim, Grimme, Stefan, Gritsenko, Oleg, Jensen, Hans Jørgen Aagaard, Johnson, Erin R, Jones, Robert O, Kaupp, Martin, Köster, Andreas M, Kronik, Leeor, Krylov, Anna I, Kvaal, Simen, Laestadius, Andre, Levy, Mel, Lewin, Mathieu, Liu, Shubin, Loos, Pierre-François, Maitra, Neepa T, Neese, Frank, Perdew, John P, Pernal, Katarzyna, Pernot, Pascal, Piecuch, Piotr, Rebolini, Elisa, Reining, Lucia, Romaniello, Pina, Ruzsinszky, Adrienn, Salahub, Dennis R, Scheffler, Matthias, Schwerdtfeger, Peter, Staroverov, Viktor N, Sun, Jianwei, Tellgren, Erik, Tozer, David J, Trickey, Samuel B, Ullrich, Carsten A, Vela, Alberto, Vignale, Giovanni, Wesolowski, Tomasz A, Xu, Xin, Yang, Weitao
Published in Physical chemistry chemical physics : PCCP (07.12.2022)
Published in Physical chemistry chemical physics : PCCP (07.12.2022)
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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
A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes
Greif, Anja H, Hrobárik, Peter, Hrobáriková, Veronika, Arbuznikov, Alexei V, Autschbach, Jochen, Kaupp, Martin
Published in Inorganic chemistry (03.08.2015)
Published in Inorganic chemistry (03.08.2015)
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Hubbard Trimer with Spin–Orbit Coupling: Hartree–Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian
Ghassemi Tabrizi, Shadan, Arbuznikov, Alexei V, Kaupp, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.03.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.03.2019)
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Local hybrid functionals: an assessment for thermochemical kinetics
Kaupp, Martin, Bahmann, Hilke, Arbuznikov, Alexei V
Published in The Journal of chemical physics (21.11.2007)
Published in The Journal of chemical physics (21.11.2007)
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Exact Mapping from Many‐Spin Hamiltonians to Giant‐Spin Hamiltonians
Ghassemi Tabrizi, Shadan, Arbuznikov, Alexei V., Kaupp, Martin
Published in Chemistry : a European journal (26.03.2018)
Published in Chemistry : a European journal (26.03.2018)
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