Publikationen
2024
Wody'nski,
Artur;
Lauw,
Bryan;
Reimann,
Marc;
Kaupp,
Martin
Spin-symmetry breaking and hyperfine couplings in transition-metal complexes revisited using density functionals based on the exact-exchange energy density
J. Chem. Theory Comput.
Februar 2024
Herausgeber: American Chemical Society (ACS)
Spin-symmetry breaking and hyperfine couplings in transition-metal complexes revisited using density functionals based on the exact-exchange energy density
J. Chem. Theory Comput.
Februar 2024
Herausgeber: American Chemical Society (ACS)
Reimann,
Marc;
Kirsch,
Christoph;
Sebastiani,
Daniel;
Kaupp,
Martin
Rydberg electron stabilizes the charge localized state of the diamine cation
Nature Communications, 15 (1)
Januar 2024
Herausgeber: Springer Science and Business Media LLC
ISSN: 2041-1723
Rydberg electron stabilizes the charge localized state of the diamine cation
Nature Communications, 15 (1)
Januar 2024
Herausgeber: Springer Science and Business Media LLC
ISSN: 2041-1723
2023
Schattenberg,
Caspar J.;
Wodynski,
Artur;
Åström,
Hugo;
Sundholm,
Dage;
Kaupp,
Martin;
Lehtola,
Susi
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
The Journal of Physical Chemistry A, 127 (51) :10896–10907
Dezember 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1520-5215
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
The Journal of Physical Chemistry A, 127 (51) :10896–10907
Dezember 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1520-5215
Fürst,
Susanne;
Kaupp,
Martin;
Wodynski,
Artur
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, 19 (23) :8639–8653
November 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
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, 19 (23) :8639–8653
November 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Herbstritt,
Domenique;
Tomar,
Pooja;
Muller,
Robert;
Kaupp,
Martin;
Braun,
Thomas
A 2,2‐Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational Studies
Chemistry – A European Journal, 29 (58)
September 2023
Herausgeber: Wiley
ISSN: 1521-3765
A 2,2‐Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational Studies
Chemistry – A European Journal, 29 (58)
September 2023
Herausgeber: Wiley
ISSN: 1521-3765
Haasler,
Matthias;
Maier,
Toni M.;
Kaupp,
Martin
Toward a correct treatment of core properties with local hybrid functionals
Journal of Computational Chemistry, 44 (32) :2461–2477
August 2023
Herausgeber: Wiley
ISSN: 1096-987X
Toward a correct treatment of core properties with local hybrid functionals
Journal of Computational Chemistry, 44 (32) :2461–2477
August 2023
Herausgeber: Wiley
ISSN: 1096-987X
Wodynski,
Artur;
Arbuznikov,
Alexei V.;
Kaupp,
Martin
Strong-correlation density functionals made simple
The Journal of Chemical Physics, 158 (24)
Juni 2023
Herausgeber: AIP Publishing
ISSN: 1089-7690
Strong-correlation density functionals made simple
The Journal of Chemical Physics, 158 (24)
Juni 2023
Herausgeber: AIP Publishing
ISSN: 1089-7690
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;
Wodynski,
Artur;
Yu,
Jason M.;
Zerulla,
Benedikt;
Furche,
Filipp;
Hättig,
Christof;
Sierka,
Marek;
Tew,
David P.;
Weigend,
Florian
TURBOMOLE: Today and Tomorrow
Journal of Chemical Theory and Computation, 19 (20) :6859–6890
Juni 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
TURBOMOLE: Today and Tomorrow
Journal of Chemical Theory and Computation, 19 (20) :6859–6890
Juni 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Nößler,
Maite;
Jäger,
René;
Hunger,
David;
Reimann,
Marc;
Bens,
Tobias;
Neuman,
Nicolás I.;
Singha Hazari,
Arijit;
Kaupp,
Martin;
Slageren,
Joris;
Sarkar,
Biprajit
Electrochemistry and Spin‐Crossover Behavior of Fluorinated Terpyridine‐Based Co(II) and Fe(II) Complexes
European Journal of Inorganic Chemistry, 26 (19)
Mai 2023
Herausgeber: Wiley
ISSN: 1099-0682
Electrochemistry and Spin‐Crossover Behavior of Fluorinated Terpyridine‐Based Co(II) and Fe(II) Complexes
European Journal of Inorganic Chemistry, 26 (19)
Mai 2023
Herausgeber: Wiley
ISSN: 1099-0682
Fürst,
Susanne;
Kaupp,
Martin
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, 19 (11) :3146–3158
Mai 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
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, 19 (11) :3146–3158
Mai 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Kretschmar,
Konrad;
Pelmenschikov,
Vladimir;
Kaupp,
Martin;
Braun,
Thomas;
Wittwer,
Philipp;
Rachor,
Simon;
Cardozo,
Jesvita
Bimetallic Carbonyl Complexes Based on Iridium and Rhodium: Useful Tools for Hydrodefluorination Reactions
European Journal of Inorganic Chemistry, 26 (13)
März 2023
Herausgeber: Wiley
ISSN: 1099-0682
Bimetallic Carbonyl Complexes Based on Iridium and Rhodium: Useful Tools for Hydrodefluorination Reactions
European Journal of Inorganic Chemistry, 26 (13)
März 2023
Herausgeber: Wiley
ISSN: 1099-0682
Fürst,
Susanne;
Haasler,
Matthias;
Grotjahn,
Robin;
Kaupp,
Martin
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, 19 (2) :488–502
Januar 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
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, 19 (2) :488–502
Januar 2023
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Rupf,
Susanne M.;
Sievers,
Robin;
Riemann,
Paulin S.;
Reimann,
Marc;
Kaupp,
Martin;
Fasting,
Carlo;
Malischewski,
Moritz
Persilylation of ferrocene: the ultimate discipline in sterically overcrowded metal complexes
Dalton Transactions, 52 (20) :6870–6875
2023
Herausgeber: Royal Society of Chemistry (RSC)
ISSN: 1477-9234
Persilylation of ferrocene: the ultimate discipline in sterically overcrowded metal complexes
Dalton Transactions, 52 (20) :6870–6875
2023
Herausgeber: Royal Society of Chemistry (RSC)
ISSN: 1477-9234
Kaupp,
Martin
Quantum-chemical approaches to treat mixed-valence systems realistically for delocalized and localized situations
In Y.-W. Zhong, B. Y. Yie, J. R. Reimers, Editor, Mixed-Valence Systems. Fundamentals, Synthesis, Electron Transfer, and Applications
Kapitel 3, Seite 93-121
Herausgeber: Wiley-VCH, Weinheim
2023
93-121
Quantum-chemical approaches to treat mixed-valence systems realistically for delocalized and localized situations
In Y.-W. Zhong, B. Y. Yie, J. R. Reimers, Editor, Mixed-Valence Systems. Fundamentals, Synthesis, Electron Transfer, and Applications
Kapitel 3, Seite 93-121
Herausgeber: Wiley-VCH, Weinheim
2023
93-121
2022
Reimann,
Marc;
Kaupp,
Martin
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark
Journal of Chemical Theory and Computation, 19 (1) :97–108
Dezember 2022
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark
Journal of Chemical Theory and Computation, 19 (1) :97–108
Dezember 2022
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Sander,
Stefan;
Cosgrove,
Elizabeth J.;
Muller,
Robert;
Kaupp,
Martin;
Braun,
Thomas
Hydrogen Bonding in Platinum Indolylphosphine Polyfluorido and Fluorido Complexes
Chemistry – A European Journal, 29 (7)
Dezember 2022
Herausgeber: Wiley
ISSN: 1521-3765
Hydrogen Bonding in Platinum Indolylphosphine Polyfluorido and Fluorido Complexes
Chemistry – A European Journal, 29 (7)
Dezember 2022
Herausgeber: Wiley
ISSN: 1521-3765
Rachor,
Simon G.;
Muller,
Robert;
Kaupp,
Martin;
Braun,
Thomas
Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes
European Journal of Inorganic Chemistry, 26 (2)
November 2022
Herausgeber: Wiley
ISSN: 1099-0682
Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes
European Journal of Inorganic Chemistry, 26 (2)
November 2022
Herausgeber: Wiley
ISSN: 1099-0682
Reimann,
Marc;
Kaupp,
Martin
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, 18 (12) :7442–7456
November 2022
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
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, 18 (12) :7442–7456
November 2022
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Harrison,
Daniel P.;
Grotjahn,
Robin;
Naher,
Masnun;
Ghazvini,
Seyed M. B. H.;
Mazzucato,
Daniel M.;
Korb,
Marcus;
Moggach,
Stephen A.;
Lambert,
Colin;
Kaupp,
Martin;
Low,
Paul J.
Quantum Interference in Mixed-Valence Complexes: Tuning Electronic Coupling Through Substituent Effects
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61 (45)
November 2022
ISSN: 1433-7851
Quantum Interference in Mixed-Valence Complexes: Tuning Electronic Coupling Through Substituent Effects
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 61 (45)
November 2022
ISSN: 1433-7851
Mentzel,
Paul;
Holzapfel,
Marco;
Schmiedel,
Alexander;
Krummenacher,
Ivo;
Braunschweig,
Holger;
Wodynski,
Artur;
Kaupp,
Martin;
Wuerthner,
Frank;
Lambert,
Christoph
Excited states and spin-orbit coupling in chalcogen substituted perylene diimides and their radical anions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (42) :26254-26268
November 2022
ISSN: 1463-9076
Excited states and spin-orbit coupling in chalcogen substituted perylene diimides and their radical anions
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (42) :26254-26268
November 2022
ISSN: 1463-9076
Harrison,
Daniel P.;
Grotjahn,
Robin;
Naher,
Masnun;
Ghazvini,
Seyed M. B. H.;
Mazzucato,
Daniel M.;
Korb,
Marcus;
Moggach,
Stephen A.;
Lambert,
Colin;
Kaupp,
Martin;
Low,
Paul J.
Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects
Angewandte Chemie International Edition, 61 (45)
Oktober 2022
Herausgeber: Wiley
ISSN: 1521-3773
Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects
Angewandte Chemie International Edition, 61 (45)
Oktober 2022
Herausgeber: Wiley
ISSN: 1521-3773
Wodynski,
Artur;
Kaupp,
Martin
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
Journal of Chemical Theory and Computation, 18 (10) :6111–6123
September 2022
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
Journal of Chemical Theory and Computation, 18 (10) :6111–6123
September 2022
Herausgeber: American Chemical Society (ACS)
ISSN: 1549-9626
Grotjahn,
Robin;
Furche,
Filipp;
Kaupp,
Martin
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations
The Journal of Chemical Physics, 157 (11)
September 2022
Herausgeber: AIP Publishing
ISSN: 1089-7690
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations
The Journal of Chemical Physics, 157 (11)
September 2022
Herausgeber: AIP Publishing
ISSN: 1089-7690
Kaupp,
Martin;
Schattenberg,
Caspar J.;
Muller,
Robert;
Reimann,
Marc
Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry
ChemistryOpen, 11 (12)
August 2022
Herausgeber: Wiley
ISSN: 2191-1363
Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry
ChemistryOpen, 11 (12)
August 2022
Herausgeber: Wiley
ISSN: 2191-1363
Grotjahn,
Robin;
Kaupp,
Martin
A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals
Israel Journal of Chemistry, 63 (7–8)
Juli 2022
Herausgeber: Wiley
ISSN: 1869-5868
A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals
Israel Journal of Chemistry, 63 (7–8)
Juli 2022
Herausgeber: Wiley
ISSN: 1869-5868