Martin Kaupp

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 100

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

Chemistry (Weinheim an der Bergstrasse, Germany)

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Artur Wodyński, Bryan Lauw, Marc Reimann, Martin Kaupp
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density. Journal of chemical theory and computation 20 (5) (2024)
Marc Reimann, Christoph Kirsch, Daniel Sebastiani, Martin Kaupp
Rydberg electron stabilizes the charge localized state of the diamine cation. Nature communications 15 (1) (2024)
Marc Reimann, Christoph Kirsch, Daniel Sebastiani, Martin Kaupp
Rydberg electron stabilizes the charge localized state of the diamine cation. Nature communications 15 (1) (2024)
Guohai Deng, Marc Reimann, Deniz Meyer, Xiya Xia, Martin Kaupp, Sebastian Riedel
Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State. Journal of the American Chemical Society (2024)
Guohai Deng, Marc Reimann, Deniz Meyer, Xiya Xia, Martin Kaupp, Sebastian Riedel
Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State. Journal of the American Chemical Society 146 (34) (2024)
Guohai Deng, Marc Reimann, Deniz Meyer, Xiya Xia, Martin Kaupp, Sebastian Riedel
Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State. Journal of the American Chemical Society 146 (34) (2024)
Guohai Deng, Marc Reimann, Carsten Müller, Yan Lu, Martin Kaupp, Sebastian Riedel
Spectroscopic Identification of Trifluorosilylphosphinidene and Isomeric Phosphasilene and Silicon Trifluorophosphine Complex. Inorganic chemistry 63 (16) (2024)
Marc Reimann, Christoph Kirsch, Daniel Sebastiani, Martin Kaupp
Rydberg electron stabilizes the charge localized state of the diamine cation. Nature communications 15 (1) (2024)
Caspar Jonas Schattenberg, Martin Kaupp
Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts. The journal of physical chemistry. A (2024)
Paul Mentzel, Marco Holzapfel, Alexander Schmiedel, Johanna Günther, Maximilian Michel, Ivo Krummenacher, Artur Wodyński, Martin Kaupp, Holger Braunschweig, Christoph Lambert
Structure and Photophysics of N-Tolanyl-phenochalcogenazines and their Radical Cations. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (19) (2024)
Caspar Jonas Schattenberg, Martin Kaupp
Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts. The journal of physical chemistry. A 128 (11) (2024)
Artur Wodyński, Bryan Lauw, Marc Reimann, Martin Kaupp
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density. Journal of chemical theory and computation 20 (5) (2024)
Martin Kaupp, Artur Wodyński, Alexei V Arbuznikov, Susanne Fürst, Caspar J Schattenberg
Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. Accounts of chemical research (2024)
Guohai Deng, Marc Reimann, Carsten Müller, Yan Lu, Martin Kaupp, Sebastian Riedel
Spectroscopic Identification of Trifluorosilylphosphinidene and Isomeric Phosphasilene and Silicon Trifluorophosphine Complex. Inorganic chemistry (2024)
Martin Kaupp, Artur Wodyński, Alexei V Arbuznikov, Susanne Fürst, Caspar J Schattenberg
Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. Accounts of chemical research 57 (13) (2024)
Martin Kaupp, Artur Wodyński, Alexei V Arbuznikov, Susanne Fürst, Caspar J Schattenberg
Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. Accounts of chemical research 57 (13) (2024)
Guohai Deng, Marc Reimann, Deniz Meyer, Xiya Xia, Martin Kaupp, Sebastian Riedel
Oxygen Atom Stabilization by a Main-Group Lewis Acid: Observation and Characterization of an OBeF 2 Complex with a Triplet Ground State. Journal of the American Chemical Society 146 (34) (2024)
Artur Wodyński, Bryan Lauw, Marc Reimann, Martin Kaupp
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density. Journal of chemical theory and computation (2024)
Guohai Deng, Marc Reimann, Carsten Müller, Yan Lu, Martin Kaupp, Sebastian Riedel
Spectroscopic Identification of Trifluorosilylphosphinidene and Isomeric Phosphasilene and Silicon Trifluorophosphine Complex. Inorganic chemistry 63 (16) (2024)
Robin Sievers, Marc Reimann, Nico G Kub, Susanne Margot Rupf, Martin Kaupp, Moritz Malischewski
Synthesis and structural characterization of stable coinage metal (Cu, Ag, Au) cyclopentadienyl complexes. Chemical science 15 (8) (2024)
Guohai Deng, Marc Reimann, Carsten Müller, Yan Lu, Martin Kaupp, Sebastian Riedel
Spectroscopic Identification of Trifluorosilylphosphinidene and Isomeric Phosphasilene and Silicon Trifluorophosphine Complex. Inorganic chemistry 63 (16) (2024)
Robin Sievers, Marc Reimann, Nico G Kub, Susanne Margot Rupf, Martin Kaupp, Moritz Malischewski
Synthesis and structural characterization of stable coinage metal (Cu, Ag, Au) cyclopentadienyl complexes. Chemical science 15 (8) (2024)
Artur Wodyński, Bryan Lauw, Marc Reimann, Martin Kaupp
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density. Journal of chemical theory and computation 20 (5) (2024)
Caspar Jonas Schattenberg, Martin Kaupp
Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts. The journal of physical chemistry. A 128 (11) (2024)
Martin Kaupp, Artur Wodyński, Alexei V Arbuznikov, Susanne Fürst, Caspar J Schattenberg
Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density. Accounts of chemical research 57 (13) (2024)
Caspar Jonas Schattenberg, Martin Kaupp
Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts. The journal of physical chemistry. A 128 (11) (2024)
Paul Mentzel, Marco Holzapfel, Alexander Schmiedel, Johanna Günther, Maximilian Michel, Ivo Krummenacher, Artur Wodyński, Martin Kaupp, Holger Braunschweig, Christoph Lambert
Structure and Photophysics of N-Tolanyl-phenochalcogenazines and their Radical Cations. Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Susanne Margot Rupf, Robin Sievers, Paulin S Riemann, Marc Reimann, Martin Kaupp, Carlo Fasting, Moritz Malischewski
Persilylation of ferrocene: the ultimate discipline in sterically overcrowded metal complexes. Dalton transactions (Cambridge, England : 2003) 52 (20) (2023)
Matthias Haasler, Toni M Maier, Martin Kaupp
Toward a correct treatment of core properties with local hybrid functionals. Journal of computational chemistry (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A 127 (51) (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A 127 (51) (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A 127 (51) (2023)
Susanne Fürst, Martin Kaupp, Artur Wodyński
Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT Functionals. Journal of chemical theory and computation (2023)
Susanne Fürst, Martin Kaupp
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required. Journal of chemical theory and computation (2023)
Susanne Margot Rupf, Robin Sievers, Paulin S Riemann, Marc Reimann, Martin Kaupp, Carlo Fasting, Moritz Malischewski
Persilylation of ferrocene: the ultimate discipline in sterically overcrowded metal complexes. Dalton transactions (Cambridge, England : 2003) 52 (20) (2023)
Susanne Margot Rupf, Robin Sievers, Paulin S Riemann, Marc Reimann, Martin Kaupp, Carlo Fasting, Moritz Malischewski
Persilylation of ferrocene: the ultimate discipline in sterically overcrowded metal complexes. Dalton transactions (Cambridge, England : 2003) (2023)
Susanne Fürst, Matthias Haasler, Robin Grotjahn, Martin Kaupp
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States. Journal of chemical theory and computation (2023)
Artur Wodyński, Alexei V Arbuznikov, Martin Kaupp
Strong-correlation density functionals made simple. The Journal of chemical physics 158 (24) (2023)
Artur Wodyński, Alexei V Arbuznikov, Martin Kaupp
Strong-correlation density functionals made simple. The Journal of chemical physics 158 (24) (2023)
Caspar J Schattenberg, Artur Wodyński, Hugo Åström, Dage Sundholm, Martin Kaupp, Susi Lehtola
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities. The journal of physical chemistry. A (2023)
Yannick J Franzke, Christof Holzer, Josefine H Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D Nguyen, Shane M Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S Treß, Vamsee K Voora, Artur Wodyński, Jason M Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P Tew, Florian Weigend
TURBOMOLE: Today and Tomorrow. Journal of chemical theory and computation (2023)
Marc Reimann, Martin Kaupp
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes. Journal of chemical theory and computation (2022)
Martin Kaupp, Caspar J Schattenberg, Robert Müller, Marc Reimann
Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19 F NMR Shifts versus Thermochemistry. ChemistryOpen 11 (12) (2022)
Haopeng Gao, Robert Müller, Elisabeth Irran, Hendrik F T Klare, Martin Kaupp, Martin Oestreich
Competition for Hydride Between Silicon and Boron: Synthesis and Characterization of a Hydroborane-Stabilized Silylium Ion. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (12) (2022)
Marc Reimann, Martin Kaupp
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark. Journal of chemical theory and computation (2022)
Marc Reimann, Martin Kaupp
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark. Journal of chemical theory and computation 19 (1) (2022)
Marc Reimann, Ellen Teichmann, Stefan Hecht, Martin Kaupp
Solving the Azobenzene Entropy Puzzle: Direct Evidence for Multi-State Reactivity. The journal of physical chemistry letters 13 (46) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Marc Reimann, Martin Kaupp
Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover Processes. The journal of physical chemistry. A 126 (23) (2022)
Daniel P Harrison, Robin Grotjahn, Masnun Naher, Seyed Mohammad Bagher Hosseini Ghazvini, Daniel M Mazzucato, Marcus Korb, Stephen A Moggach, Colin J Lambert, Martin Kaupp, Paul J Low
Quantum Interference in Mixed-Valence Complexes: Tuning Electronic Coupling Through Substituent Effects. Angewandte Chemie (International ed. in English) 61 (45) (2022)
Paul Mentzel, Marco Holzapfel, Alexander Schmiedel, Ivo Krummenacher, Holger Braunschweig, Artur Wodyński, Martin Kaupp, Frank Würthner, Christoph Lambert
Excited states and spin-orbit coupling in chalcogen substituted perylene diimides and their radical anions. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Patrick Federmann, Robert Müller, Fabian Beckmann, Caroline Lau, Beatrice Braun-Cula, Martin Kaupp, Christian Limberg
Synthesis of Intramolecular P/Al-Based Frustrated Lewis Pairs via Aluminum-Tin-Exchange and their Reactivity toward CO 2 . Chemistry (Weinheim an der Bergstrasse, Germany) 28 (25) (2022)
Yan Lu, Yetsedaw A Tsegaw, Artur Wodyński, Lin Li, Helmut Beckers, Martin Kaupp, Sebastian Riedel
Investigation of Molecular Iridium Fluorides IrF n (n=1-6): A Combined Matrix-Isolation and Quantum-Chemical Study. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (22) (2022)
Artur Wodyński, Martin Kaupp
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems. Journal of chemical theory and computation 18 (10) (2022)
Maite Nößler, David Hunger, Nicolas I Neuman, Marc Reimann, Felix Reichert, Mario Winkler, Johannes Klein, Tobias Bens, Lisa Suntrup, Serhiy Demeshko, Jessica Stubbe, Martin Kaupp, Joris van Slageren, Biprajit Sarkar
Fluorinated click-derived tripodal ligands drive spin crossover in both iron(II) and cobalt(II) complexes. Dalton transactions (Cambridge, England : 2003) 51 (27) (2022)
Jakob-Jonathan Maudrich, Fatima Diab, Sebastian Weiß, Magda Zweigart, Klaus Eichele, Hartmut Schubert, Robert Müller, Martin Kaupp, Lars Wesemann
Tetryl-Tetrylene Addition to Phenylacetylene. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (14) (2021)
Robin Grotjahn, Martin Kaupp
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes. The journal of physical chemistry. A 125 (32) (2021)
Phil Liebing, Cody Ross Pitts, Marc Reimann, S A H Jansen, David Rombach, Dustin Bornemann, Martin Kaupp, Antonio Togni
The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (19) (2021)
Gene Senges, Lin Li, Artur Wodyński, Helmut Beckers, Robert Müller, Martin Kaupp, Sebastian Riedel
Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtFn (n=1-6) Reveals Magnetic Bistability of PtF4. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (54) (2021)
Caspar Jonas Schattenberg, Martin Kaupp
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods. Journal of chemical theory and computation (2021)
Caspar Jonas Schattenberg, Martin Kaupp
Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants. The journal of physical chemistry. A 125 (12) (2021)
Patrick Voßnacker, Alisa Wüst, Thomas Keilhack, Carsten Müller, Simon Steinhauer, Helmut Beckers, Sivathmeehan Yogendra, Yuliya Schiesser, Rainer Weber, Marc Reimann, Robert Müller, Martin Kaupp, Sebastian Riedel
Novel synthetic pathway for the production of phosgene. Science advances 7 (40) (2021)
Stefan Sander, Robert Müller, Mike Ahrens, Martin Kaupp, Thomas Braun
Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay between Cyclometallation, Fluoride Migration, and Hydrogen Bonding. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (57) (2021)
Caspar Jonas Schattenberg, Martin Kaupp
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations. Journal of chemical theory and computation 17 (3) (2021)
Maite Nößler, David Hunger, Felix Reichert, Mario Winkler, Marc Reimann, Johannes Klein, Simon Suhr, Lisa Suntrup, Julia Beerhues, Martin Kaupp, Joris van Slageren, Biprajit Sarkar
Spin-state control of cobalt(II) and iron(II) complexes with click-derived tripodal ligands through non-covalent and fluorine-specific interactions. Dalton transactions (Cambridge, England : 2003) (2021)
Caspar Jonas Schattenberg, Morten Lehmann, Michael Bűhl, Martin Kaupp
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei. Journal of chemical theory and computation 18 (1) (2021)
Simon G Rachor, Robert Müller, Philipp Wittwer, Martin Kaupp, Thomas Braun
Synthesis, Reactivity, and Bonding of Gold(I) Fluorido-Phosphine Complexes. Inorganic chemistry 61 (1) (2021)
Caspar Jonas Schattenberg, Kevin Reiter, Florian Weigend, Martin Kaupp
An Efficient Coupled-Perturbed Kohn-Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals. Journal of chemical theory and computation 16 (2) (2020)
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Carlos A Jiménez-Hoyos, Martin Kaupp
Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory. Journal of chemical theory and computation 16 (10) (2020)
Matthias Haasler, Toni M Maier, Robin Grotjahn, Simon Gückel, Alexei V Arbuznikov, Martin Kaupp
A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left-Right Correlation. Journal of chemical theory and computation 16 (9) (2020)
Marc Reimann, Martin Kaupp
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in Solution. The journal of physical chemistry. A 124 (37) (2020)
Jyothish Joy, David Danovich, Martin Kaupp, Sason S Shaik
Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. Journal of the American Chemical Society 142 (28) (2020)
Giorgio Caserta, Vladimir Pelmenschikov, Christian Lorent, Armel F T Waffo, Sagie Katz, Lars Lauterbach, Janna Schoknecht, Hongxin Wang, Yoshitaka Yoda, Kenji Tamasaku, Martin Kaupp, Peter Hildebrandt, Oliver Lenz, Stephen P Cramer, Ingo Zebger
Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations. Chemical science 12 (6) (2020)
Jan Vicha, Jan Novotny, Stanislav Komorovsky, Michal Straka, Martin Kaupp, Radek Marek
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical reviews 120 (15) (2020)
Robin Grotjahn, Martin Kaupp
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. Journal of chemical theory and computation 16 (9) (2020)
Qian Wu, Elisabeth Irran, Robert Müller, Martin Kaupp, Hendrik F T Klare, Martin Oestreich
Characterization of hydrogen-substituted silylium ions in the condensed phase. Science (New York, N.Y.) 365 (6449) (2020)
Robin Grotjahn, Gregor J Lauter, Matthias Haasler, Martin Kaupp
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities. The journal of physical chemistry. A 124 (40) (2020)
Fabian Mack, Caspar J Schattenberg, Martin Kaupp, Florian Weigend
Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals. The journal of physical chemistry. A 124 (41) (2020)
Andrea Bertarello, Ladislav Benda, Kevin J Sanders, Andrew J Pell, Michael J Knight, Vladimir Pelmenschikov, Leonardo Gonnelli, Isabella C Felli, Martin Kaupp, Lyndon Emsley, Roberta Pierattelli, Guido Pintacuda
Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR. Journal of the American Chemical Society 142 (39) (2020)
María Talavera, Cortney N von Hahmann, Robert Müller, Mike Ahrens, Martin Kaupp, Thomas Braun
C-H and C-F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO-1234yf. Angewandte Chemie (International ed. in English) 58 (31) (2019)
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin Kaupp
Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian. The journal of physical chemistry. A 123 (12) (2019)
Artur Wodyński, Martin Kaupp
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. The journal of physical chemistry. A 123 (26) (2019)
Simon Gückel, Josef B G Gluyas, Samantha G Eaves, Parvin Safari, Dmitry S Yufit, Alexandre N Sobolev, Martin Kaupp, Paul J Low
A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge-Transfer Processes in Conformationally Fluxional Mixed-Valence and Heterobimetallic Complexes. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (37) (2019)
Florian Wittkamp, Nakul Mishra, Hongxin Wang, Hans-Christian Wille, René Steinbrügge, Martin Kaupp, Stephen P Cramer, Ulf-Peter Apfel, Vladimir Pelmenschikov
Insights from 125Te and 57Fe nuclear resonance vibrational spectroscopy: a [4Fe-4Te] cluster from two points of view. Chemical science 10 (32) (2019)
Artur Wodyński, Martin Kaupp
Noncollinear Relativistic Two-Component X2C Calculations of Hyperfine Couplings Using Local Hybrid Functionals. Importance of the High-Density Coordinate Scaling Limit. Journal of chemical theory and computation 16 (1) (2019)
Edward J Reijerse, Vladimir Pelmenschikov, James A Birrell, Casseday P Richers, Martin Kaupp, Thomas B Rauchfuss, Stephen P Cramer, Wolfgang Lubitz
Asymmetry in the Ligand Coordination Sphere of the [FeFe] Hydrogenase Active Site Is Reflected in the Magnetic Spin Interactions of the Aza-propanedithiolate Ligand. The journal of physical chemistry letters 10 (21) (2019)
Robin Grotjahn, Filipp Furche, Martin Kaupp
Development and Implementation of Excited-State Gradients for Local Hybrid Functionals. Journal of chemical theory and computation 15 (10) (2019)
Philipp Roesch, Robert Müller, Andre Dallmann, Gudrun Scholz, Martin Kaupp, Thomas Braun, Beatrice Braun-Cula, Philipp Wittwer
A Silylene-Borane Lewis Pair as a Tool for Trapping a Water Molecule: Silanol Formation and Dehydrogenation. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (18) (2019)
Arobendo Mondal, Martin Kaupp
Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4. The journal of physical chemistry letters 9 (7) (2018)
Sascha Klawohn, Martin Kaupp, Amir Karton
MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems. Journal of chemical theory and computation 14 (7) (2018)
Caspar J Schattenberg, Toni M Maier, Martin Kaupp
Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals. Journal of chemical theory and computation 14 (11) (2018)
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin Kaupp
Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (18) (2018)
Thomas Wittmann, Arobendo Mondal, Carsten B L Tschense, Johannes J Wittmann, Ottokar Klimm, Renée Siegel, Björn Corzilius, Birgit Weber, Martin Kaupp, Juergen Senker
Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study. Journal of the American Chemical Society 140 (6) (2018)
Artur Wodyński, Martin Kaupp
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin Hamiltonians. Journal of chemical theory and computation 14 (3) (2018)
Robin Grotjahn, Toni M Maier, Josef Michl, Martin Kaupp
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores. Journal of chemical theory and computation 13 (10) (2017)
Marjan Firouzbakht, Shaodong Zhou, Patricio González-Navarrete, Maria Schlangen, Martin Kaupp, Helmut Schwarz
Metal-Dependent Strengthening and Weakening of M-H and M-C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+ and [MH]+ (M=Mo, Ti). Chemistry (Weinheim an der Bergstrasse, Germany) 23 (50) (2017)
Sebastian Gohr, Peter Hrobárik, Martin Kaupp
Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes. The journal of physical chemistry. A 121 (47) (2017)
Shaodong Zhou, Marjan Firouzbakht, Maria Schlangen, Martin Kaupp, Helmut Schwarz
On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+ Complexes (L=C6 H5 , C5 H4 N, CN) towards Methane. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (58) (2017)
Anja H Greif, Peter Hrobárik, Martin Kaupp
Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (41) (2017)
Arobendo Mondal, Michael W Gaultois, Andrew J Pell, Marcella Iannuzzi, Clare P Grey, Jürg Hutter, Martin Kaupp
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. Journal of chemical theory and computation 14 (1) (2017)

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Publication Activity (10 Years)

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Martin Kaupp