Theoretische Chemie - Quantenchemie
Publikationen
2022
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)
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
Grotjahn,
Robin;
Furche,
Filipp;
Kaupp,
Martin
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations
JOURNAL OF CHEMICAL PHYSICS, 157 (11)
September 2022
ISSN: 0021-9606
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations
JOURNAL OF CHEMICAL PHYSICS, 157 (11)
September 2022
ISSN: 0021-9606
Grotjahn,
Robin;
Kaupp,
Martin
A Look at Real-World Transition-Metal Thermochemistry and Kinetics with Local Hybrid Functionals
ISRAEL JOURNAL OF CHEMISTRY
2022
ISSN: 0021-2148
A Look at Real-World Transition-Metal Thermochemistry and Kinetics with Local Hybrid Functionals
ISRAEL JOURNAL OF CHEMISTRY
2022
ISSN: 0021-2148
Wodynski,
Artur;
Kaupp,
Martin
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2022
ISSN: 1549-9618
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2022
ISSN: 1549-9618
Kaupp,
Martin;
Schattenberg,
Caspar J.;
Mueller,
Robert;
Reimann,
Marc
Unusually Large Effects of Charge-assisted C-H center dot center dot center dot F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of F-19 NMR Shifts versus Thermochemistry
CHEMISTRYOPEN
2022
ISSN: 2191-1363
Unusually Large Effects of Charge-assisted C-H center dot center dot center dot F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of F-19 NMR Shifts versus Thermochemistry
CHEMISTRYOPEN
2022
ISSN: 2191-1363
Teale,
Andrew M.;
Helgaker,
Trygve;
Savin,
Andreas;
Adamo,
Carlo;
Aradi,
Balint;
Arbuznikov,
Alexei;
Ayers,
Paul W.;
Baerends,
Evert Jan;
Barone,
Vincenzo;
Calaminici,
Patrizia;
Cances,
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;
Gorling,
Andreas;
Gould,
Tim;
Grimme,
Stefan;
Gritsenko,
Oleg;
Jensen,
Hans Jorgen Aagaard;
Johnson,
Erin R.;
Jones,
Robert O.;
Kaupp,
Martin;
Koster,
Andreas M.;
Kronik,
Leeor;
Krylov,
Anna;
Kvaal,
Simen;
Laestadius,
Andre;
Levy,
Mel;
Lewin,
Mathieu;
Liu,
Shubin;
Loos,
Pierre-Francois;
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
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2022
ISSN: 1463-9076
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2022
ISSN: 1463-9076
2021
Vossnacker,
Patrick;
Wuest,
Alisa;
Keilhack,
Thomas;
Muller,
Carsten;
Steinhauer,
Simon;
Beckers,
Helmut;
Yogendra,
Sivathmeehan;
Schiesser,
Yuliya;
Weber,
Rainer;
Reimann,
Marc;
Mueller,
Robert;
Kaupp,
Martin;
Riedel,
Sebastian
Novel synthetic pathway for the production of phosgene
SCIENCE ADVANCES, 7 (40)
Oktober 2021
ISSN: 2375-2548
Novel synthetic pathway for the production of phosgene
SCIENCE ADVANCES, 7 (40)
Oktober 2021
ISSN: 2375-2548
Sander,
Stefan;
Mueller,
Robert;
Ahrens,
Mike;
Kaupp,
Martin;
Braun,
Thomas
Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay between Cyclometallation, Fluoride Migration, and Hydrogen Bonding
CHEMISTRY-A EUROPEAN JOURNAL, 27 (57) :14287-14298
Oktober 2021
ISSN: 0947-6539
Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay between Cyclometallation, Fluoride Migration, and Hydrogen Bonding
CHEMISTRY-A EUROPEAN JOURNAL, 27 (57) :14287-14298
Oktober 2021
ISSN: 0947-6539
Grotjahn,
Robin;
Kaupp,
Martin
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?
JOURNAL OF CHEMICAL PHYSICS, 155 (12)
September 2021
ISSN: 0021-9606
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?
JOURNAL OF CHEMICAL PHYSICS, 155 (12)
September 2021
ISSN: 0021-9606
Senges,
Gene;
Li,
Lin;
Wodynski,
Artur;
Beckers,
Helmut;
Mueller,
Robert;
Kaupp,
Martin;
Riedel,
Sebastian
Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtFn (n=1-6) Reveals Magnetic Bistability of PtF4
CHEMISTRY-A EUROPEAN JOURNAL, 27 (54) :13642-13650
September 2021
ISSN: 0947-6539
Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtFn (n=1-6) Reveals Magnetic Bistability of PtF4
CHEMISTRY-A EUROPEAN JOURNAL, 27 (54) :13642-13650
September 2021
ISSN: 0947-6539
Grotjahn,
Robin;
Kaupp,
Martin
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2 `-bipyridine)-Metal Complexes
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (32) :7099-7110
August 2021
ISSN: 1089-5639
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2 `-bipyridine)-Metal Complexes
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (32) :7099-7110
August 2021
ISSN: 1089-5639
Schattenberg,
Caspar Jonas;
Kaupp,
Martin
Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (12) :2697-2707
April 2021
ISSN: 1089-5639
Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (12) :2697-2707
April 2021
ISSN: 1089-5639
Liebing,
Phil;
Pitts,
Cody Ross;
Reimann,
Marc;
Trapp,
Nils;
Rombach,
David;
Bornemann,
Dustin;
Kaupp,
Martin;
Togni,
Antonio
The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds
CHEMISTRY-A EUROPEAN JOURNAL, 27 (19) :6086-6093
April 2021
ISSN: 0947-6539
The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds
CHEMISTRY-A EUROPEAN JOURNAL, 27 (19) :6086-6093
April 2021
ISSN: 0947-6539
Maudrich,
Jakob-Jonathan;
Diab,
Fatima;
Weiss,
Sebastian;
Zweigart,
Magda;
Eichele,
Klaus;
Schubert,
Hartmut;
Muller,
Robert;
Kaupp,
Martin;
Wesemann,
Lars
Tetryl-Tetrylene Addition to Phenylacetylene
CHEMISTRY-A EUROPEAN JOURNAL, 27 (14) :4691-4699
März 2021
ISSN: 0947-6539
Tetryl-Tetrylene Addition to Phenylacetylene
CHEMISTRY-A EUROPEAN JOURNAL, 27 (14) :4691-4699
März 2021
ISSN: 0947-6539
Schattenberg,
Caspar Jonas;
Kaupp,
Martin
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (3) :1469-1479
März 2021
ISSN: 1549-9618
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (3) :1469-1479
März 2021
ISSN: 1549-9618
Caserta,
Giorgio;
Pelmenschikov,
Vladimir;
Lorent,
Christian;
Waffo,
Armel F. Tadjoung;
Katz,
Sagie;
Lauterbach,
Lars;
Schoknecht,
Janna;
Wang,
Hongxin;
Yoda,
Yoshitaka;
Tamasaku,
Kenji;
Kaupp,
Martin;
Hildebrandt,
Peter;
Lenz,
Oliver;
Cramer,
Stephen P.;
Zebger,
Ingo
Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations
CHEMICAL SCIENCE, 12 (6) :2189-2197
Februar 2021
ISSN: 2041-6520
Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations
CHEMICAL SCIENCE, 12 (6) :2189-2197
Februar 2021
ISSN: 2041-6520
Guckel,
Simon;
Safari,
Parvin;
Ghazvini,
Seyed Mohammad Bagher Hosseini;
Hall,
Michael R.;
Gluyas,
Josef B. G.;
Kaupp,
Martin;
Low,
Paul J.
Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes
ORGANOMETALLICS, 40 (3) :346-357
Februar 2021
ISSN: 0276-7333
Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes
ORGANOMETALLICS, 40 (3) :346-357
Februar 2021
ISSN: 0276-7333
2020
Buchmann,
Ilka;
Finkel,
Lisa;
Dangel,
Mareike;
Erz,
Dorothee;
Harscher,
Kathi Maren;
Kaupp-Merkle,
Moritz;
Lieper,
Joachim;
Rockstroh,
Brigitte;
Randerath,
Jennifer
A combined therapy for limb apraxia and related anosognosia
NEUROPSYCHOLOGICAL REHABILITATION, 30 (10) :2016-2034
November 2020
ISSN: 0960-2011
A combined therapy for limb apraxia and related anosognosia
NEUROPSYCHOLOGICAL REHABILITATION, 30 (10) :2016-2034
November 2020
ISSN: 0960-2011
Mack,
Fabian;
Schattenberg,
Caspar J.;
Kaupp,
Martin;
Weigend,
Florian
Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals
JOURNAL OF PHYSICAL CHEMISTRY A, 124 (41) :8529-8539
Oktober 2020
ISSN: 1089-5639
Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals
JOURNAL OF PHYSICAL CHEMISTRY A, 124 (41) :8529-8539
Oktober 2020
ISSN: 1089-5639
Grotjahn,
Robin;
Lauter,
Gregor J.;
Haasler,
Matthias;
Kaupp,
Martin
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities
JOURNAL OF PHYSICAL CHEMISTRY A, 124 (40) :8346-8358
Oktober 2020
ISSN: 1089-5639
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities
JOURNAL OF PHYSICAL CHEMISTRY A, 124 (40) :8346-8358
Oktober 2020
ISSN: 1089-5639
Tabrizi,
Shadan Ghassemi;
Arbuznikov,
Alexei V.;
Jimenez-Hoyos,
Carlos A.;
Kaupp,
Martin
Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (10) :6222-6235
Oktober 2020
ISSN: 1549-9618
Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (10) :6222-6235
Oktober 2020
ISSN: 1549-9618
Haasler,
Matthias;
Maier,
Toni M.;
Grotjahn,
Robin;
Guckel,
Simon;
Arbuznikov,
Alexei;
Kaupp,
Martin
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) :5645-5657
September 2020
ISSN: 1549-9618
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) :5645-5657
September 2020
ISSN: 1549-9618
Grotjahn,
Robin;
Kaupp,
Martin
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (9) :5821-5834
September 2020
ISSN: 1549-9618
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (9) :5821-5834
September 2020
ISSN: 1549-9618
Bertarello,
Andrea;
Benda,
Ladislav;
Sanders,
Kevin J.;
Pell,
Andrew J.;
Knight,
Michael J.;
Pelmenschikov,
Vladimir;
Gonnelli,
Leonardo;
Felli,
Isabella C.;
Kaupp,
Martin;
Emsley,
Lyndon;
Pierattelli,
Roberta;
Pintacuda,
Guido
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) :16757-16765
September 2020
ISSN: 0002-7863
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) :16757-16765
September 2020
ISSN: 0002-7863