| Year |
Citation |
Score |
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Kaupp M, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.593 |
|
| 2021 |
Gao H, Müller R, Irran E, Klare HFT, Kaupp M, Oestreich M. Competition for Hydride between Silicon and Boron: Synthesis and Characterization of a Hydroborane-Stabilized Silylium Ion. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34918852 DOI: 10.1002/chem.202104464 |
0.406 |
|
| 2020 |
Mack F, Schattenberg C, Kaupp M, Weigend F. Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 32955886 DOI: 10.1021/Acs.Jpca.0C06897 |
0.36 |
|
| 2020 |
Grotjahn R, Lauter GJ, Haasler M, Kaupp M. Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities. The Journal of Physical Chemistry. A. PMID 32892622 DOI: 10.1021/Acs.Jpca.0C06939 |
0.326 |
|
| 2020 |
Bertarello A, Benda L, Sanders K, Pell AJ, Knight MJ, Pelmenschikov V, Gonnelli L, Felli IC, Kaupp M, Emsley L, Pierattelli R, Pintacuda G. Pico-meter resolution structure of the coordination sphere in the metal-binding site in a metalloprotein by NMR. Journal of the American Chemical Society. PMID 32871082 DOI: 10.1021/Jacs.0C07339 |
0.372 |
|
| 2020 |
Ghassemi Tabrizi S, Arbuznikov AV, Jimenez-Hoyos CA, Kaupp M. Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory. Journal of Chemical Theory and Computation. PMID 32841008 DOI: 10.1021/Acs.Jctc.0C00617 |
0.363 |
|
| 2020 |
Reimann M, Kaupp M. Evaluation of an efficient 3D-RISM-DFT implementation as a tool for computational spectroscopy in solution. The Journal of Physical Chemistry. A. PMID 32838530 DOI: 10.1021/Acs.Jpca.0C06322 |
0.329 |
|
| 2020 |
Grotjahn R, Kaupp M. Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. Journal of Chemical Theory and Computation. PMID 32698580 DOI: 10.1021/Acs.Jctc.0C00520 |
0.33 |
|
| 2020 |
Haasler M, Maier TM, Grotjahn R, Gückel S, Arbuznikov AV, Kaupp M. A local hybrid functional with wide applicability and good balance between (de)localization and left-right correlation. Journal of Chemical Theory and Computation. PMID 32697913 DOI: 10.1021/Acs.Jctc.0C00498 |
0.349 |
|
| 2020 |
Mews NM, Reimann M, Hörner G, Kaupp M, Schubert H, Berkefeld A. A four-parameter system for rationalising the electronic properties of transition metal-radical ligand complexes. Dalton Transactions (Cambridge, England : 2003). PMID 32617540 DOI: 10.1039/D0Dt02237C |
0.364 |
|
| 2020 |
Vı Cha J, Novotný J, Komorovsky S, Straka M, Kaupp M, Marek R. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical Reviews. PMID 32574047 DOI: 10.1021/Acs.Chemrev.9B00785 |
0.635 |
|
| 2020 |
Joy J, Danovich D, Kaupp M, Shaik S. On the Covalent vs. Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. Journal of the American Chemical Society. PMID 32571021 DOI: 10.1021/Jacs.0C03957 |
0.358 |
|
| 2020 |
Balasubramani SG, Chen GP, Coriani S, Diedenhofen M, Frank MS, Franzke YJ, Furche F, Grotjahn R, Harding ME, Hättig C, Hellweg A, Helmich-Paris B, Holzer C, Huniar U, Kaupp M, et al. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. The Journal of Chemical Physics. 152: 184107. PMID 32414256 DOI: 10.1063/5.0004635 |
0.332 |
|
| 2020 |
Repisky M, Komorovsky S, Kadek M, Konecny L, Ekström U, Malkin E, Kaupp M, Ruud K, Malkina OL, Malkin VG. ReSpect: Relativistic spectroscopy DFT program package. The Journal of Chemical Physics. 152: 184101. PMID 32414255 DOI: 10.1063/5.0005094 |
0.4 |
|
| 2020 |
Braunschweig H, Paprocki V, Hrobárik P, Harriman KLM, Luff MS, Kupfer T, Kaupp M, Murugesu M. Stable actinide π complexes of neutral 1,4-diborabenzene. Angewandte Chemie (International Ed. in English). PMID 32329111 DOI: 10.1002/Anie.202004501 |
0.368 |
|
| 2020 |
Schattenberg CJ, Reiter K, Weigend F, Kaupp M. 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. PMID 31899647 DOI: 10.1021/Acs.Jctc.9B00944 |
0.372 |
|
| 2020 |
Berkefeld A, Reimann M, Hörner G, Kaupp M, Schubert H. C–P vs C–H Bond Cleavage of Triphenylphosphine at Platinum(0) : Mechanism of Formation, Reactivity, Redox Chemistry, and NMR Chemical Shift Calculations of a μ-Phosphanido Diplatinum(II) Platform Organometallics. 39: 443-452. DOI: 10.1021/Acs.Organomet.9B00807 |
0.377 |
|
| 2019 |
Wodynski A, Kaupp M. Non-collinear 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. PMID 31834796 DOI: 10.1021/Acs.Jctc.9B00911 |
0.395 |
|
| 2019 |
Reijerse E, Pelmenschikov V, Birrell JA, Richers CP, Kaupp M, Rauchfuss TB, Cramer SP, Lubitz W. 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. PMID 31580680 DOI: 10.1021/Acs.Jpclett.9B02354 |
0.357 |
|
| 2019 |
Talavera M, Müller R, Ahrens T, von Hahmann CN, Braun-Cula B, Kaupp M, Braun T. Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexes. Faraday Discussions. PMID 31538175 DOI: 10.1039/C9Fd00059C |
0.304 |
|
| 2019 |
Grotjahn R, Furche F, Kaupp M. Development and Implementation of Excited-State Gradients for Local Hybrid Functionals. Journal of Chemical Theory and Computation. PMID 31465223 DOI: 10.1021/Acs.Jctc.9B00659 |
0.318 |
|
| 2019 |
Wu Q, Irran E, Müller R, Kaupp M, Klare HFT, Oestreich M. Characterization of hydrogen-substituted silylium ions in the condensed phase. Science (New York, N.Y.). 365: 168-172. PMID 31296768 DOI: 10.1126/Science.Aax9184 |
0.485 |
|
| 2019 |
Wodynski A, Kaupp M. Density Functional Calculations of EPR 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. PMID 31184482 DOI: 10.1021/Acs.Jpca.9B03979 |
0.379 |
|
| 2019 |
Mondal A, Kaupp M. Quantum-chemical study of Li NMR shifts in the context of delithiation of paramagnetic lithium vanadium phosphate, LiV(PO) (LVP). Solid State Nuclear Magnetic Resonance. 101: 89-100. PMID 31132716 DOI: 10.1016/J.Ssnmr.2019.05.008 |
0.347 |
|
| 2019 |
Low PJ, Gückel S, Gluyas JBG, Eaves SG, Safari P, Yufit DS, Sobolev AN, Kaupp M. A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed-valence and hetero-bimetallic complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31050060 DOI: 10.1002/Chem.201901200 |
0.384 |
|
| 2019 |
Ghassemi Tabrizi S, Arbuznikov AV, Kaupp M. Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian. The Journal of Physical Chemistry. A. PMID 30726085 DOI: 10.1021/Acs.Jpca.8B11959 |
0.328 |
|
| 2019 |
Braun T, Kaupp M, Roesch P, Müller R, Dallmann A, Scholz G, Braun-Cula B, Wittwer P. A Silylene-Borane Lewis Pair as a Tool for Trapping a Water Molecule: Silanol Formation and Dehydrogenation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30724403 DOI: 10.1002/Chem.201900481 |
0.317 |
|
| 2019 |
Wen J, Turowski M, Dron PI, Chalupský J, Grotjahn R, Maier TM, Fatur SM, Havlas Z, Johnson JC, Kaupp M, Michl J. Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives The Journal of Physical Chemistry C. 124: 60-69. DOI: 10.1021/Acs.Jpcc.9B08955 |
0.339 |
|
| 2019 |
Mondal A, Kaupp M. Computation of NMR Shifts for Paramagnetic Solids Including Zero-Field-Splitting and Beyond-DFT Approaches. Application to LiMPO4 (M = Mn, Fe, Co, Ni) and MPO4 (M = Fe, Co) Journal of Physical Chemistry C. 123: 8387-8405. DOI: 10.1021/Acs.Jpcc.8B09645 |
0.359 |
|
| 2018 |
Schattenberg CJ, Maier TM, Kaupp M. 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. PMID 30299950 DOI: 10.1021/Acs.Jctc.8B00597 |
0.398 |
|
| 2018 |
Klawohn S, Kaupp M, Karton A. MVO-10. A gas-phase oxide benchmark for localization/delocalization in mixed-valence systems. Journal of Chemical Theory and Computation. PMID 29874463 DOI: 10.1021/Acs.Jctc.8B00289 |
0.374 |
|
| 2018 |
Mondal A, Kaupp M. Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePOand LiCoPO. The Journal of Physical Chemistry Letters. 1480-1484. PMID 29513536 DOI: 10.1021/Acs.Jpclett.8B00407 |
0.376 |
|
| 2018 |
Wodyński A, Kaupp M. 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. PMID 29376389 DOI: 10.1021/Acs.Jctc.7B01067 |
0.398 |
|
| 2018 |
Ghassemi Tabrizi S, Arbuznikov AV, Kaupp M. Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29345739 DOI: 10.1002/Chem.201705897 |
0.329 |
|
| 2018 |
Wittmann T, Mondal A, Tschense CBL, Wittmann JJ, Klimm O, Siegel R, Corzilius B, Weber B, Kaupp M, Senker J. Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101 - A Solid-State NMR Spectroscopic and DFT Study. Journal of the American Chemical Society. PMID 29316398 DOI: 10.1021/Jacs.7B10148 |
0.36 |
|
| 2018 |
Gückel S, Gluyas JBG, El-Tarhuni S, Sobolev AN, Whiteley MW, Halet J, Lapinte C, Kaupp M, Low PJ. Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires Organometallics. 37: 1432-1445. DOI: 10.1021/Acs.Organomet.8B00099 |
0.366 |
|
| 2018 |
Firouzbakht M, Rijs NJ, Schlangen M, Kaupp M, Schwarz H. Ligand Effects on the Reactivity of [CoX]+ (X = CN, F, Cl, Br, O, OH) Towards CO2: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]+ and [Fe(CN)]+ Topics in Catalysis. 61: 575-584. DOI: 10.1007/S11244-018-0903-8 |
0.331 |
|
| 2017 |
Mondal A, Gaultois MW, Pell AJ, Iannuzzi M, Grey CP, Hutter J, Kaupp M. Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. Journal of Chemical Theory and Computation. PMID 29182320 DOI: 10.1021/Acs.Jctc.7B00991 |
0.357 |
|
| 2017 |
Gohr S, Hrobarik P, Kaupp M. Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes. The Journal of Physical Chemistry. A. PMID 29077407 DOI: 10.1021/Acs.Jpca.7B08768 |
0.393 |
|
| 2017 |
Zhou S, Firouzbakht M, Schlangen M, Kaupp M, Schwarz H. On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+ Complexes (L = C₆H₅, C₅H₄N, CN) towards Methane. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28865112 DOI: 10.1002/Chem.201703767 |
0.351 |
|
| 2017 |
Grotjahn R, Maier TM, Michl J, Kaupp M. Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores. Journal of Chemical Theory and Computation. PMID 28862856 DOI: 10.1021/Acs.Jctc.7B00699 |
0.348 |
|
| 2017 |
Braun T, Roesch P, Warzok U, Enke M, Müller R, Schattenberg C, Schalley C, Kaupp M, Wittwer P. Reactivity of the Sterically Demanding Siloxanediol Mes2Si(OH)(µ-O)Si(OH)Mes2 Towards Water and Ether Molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28755523 DOI: 10.1002/Chem.201702393 |
0.321 |
|
| 2017 |
Firouzbakht M, Zhou S, González-Navarrete P, Schlangen M, Kaupp M, Schwarz H. 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). PMID 28548213 DOI: 10.1002/Chem.201701615 |
0.341 |
|
| 2017 |
Burchert A, Müller R, Yao S, Schattenberg C, Xiong Y, Kaupp M, Driess M. Taming Silicon Congeners of CO and CO2 : Synthesis of Monomeric Si(II) and Si(IV) Chalcogenide Complexes. Angewandte Chemie (International Ed. in English). PMID 28394041 DOI: 10.1002/Anie.201700530 |
0.354 |
|
| 2017 |
Greif AH, Hrobárik P, Kaupp M. 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: 9790-9803. PMID 28338246 DOI: 10.1002/Chem.201700844 |
0.403 |
|
| 2017 |
Consentius P, Loll B, Gohlke U, Alings C, Müller C, Müller R, Teutloff C, Heinemann U, Kaupp M, Wahl MC, Risse T. Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins. The Journal of Physical Chemistry Letters. 1113-1117. PMID 28221042 DOI: 10.1021/Acs.Jpclett.6B02971 |
0.324 |
|
| 2017 |
Burchert A, Yao S, Müller R, Schattenberg C, Xiong Y, Kaupp M, Driess M. An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone. Angewandte Chemie (International Ed. in English). PMID 28079944 DOI: 10.1002/Anie.201610498 |
0.335 |
|
| 2017 |
Pigliapochi R, Pell AJ, Seymour ID, Grey CP, Ceresoli D, Kaupp M. DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids Physical Review B. 95. DOI: 10.1103/Physrevb.95.054412 |
0.309 |
|
| 2017 |
Kaupp M, Danovich D, Shaik S. Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations Coordination Chemistry Reviews. 344: 355-362. DOI: 10.1016/J.Ccr.2017.03.002 |
0.313 |
|
| 2017 |
Greif AH, Hrobárik P, Kaupp M. Cover Picture: Insights into trans‐Ligand and Spin‐Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition‐Metal Complexes (Chem. Eur. J. 41/2017) Chemistry: a European Journal. 23: 9700-9700. DOI: 10.1002/Chem.201701557 |
0.37 |
|
| 2016 |
Benda L, Mareš J, Ravera E, Parigi G, Luchinat C, Kaupp M, Vaara J. Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles. Angewandte Chemie (International Ed. in English). 55: 14713-14717. PMID 27781358 DOI: 10.1002/Anie.201608829 |
0.619 |
|
| 2016 |
Greif AH, Hrobárik P, Autschbach J, Kaupp M. Giant spin-orbit effects on (1)H and (13)C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions. Physical Chemistry Chemical Physics : Pccp. PMID 27781214 DOI: 10.1039/C6Cp06129J |
0.437 |
|
| 2016 |
Gluyas JB, Gückel S, Kaupp M, Low PJ. Rational Control of Conformational Distributions and Mixed-Valence Characteristics in Diruthenium Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27699904 DOI: 10.1002/Chem.201603236 |
0.349 |
|
| 2016 |
Consentius P, Gohlke U, Loll B, Alings C, Müller R, Heinemann U, Kaupp M, Wahl M, Risse T. Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-ray Crystallography and Site-Directed Spin Labeling. Journal of the American Chemical Society. PMID 27673570 DOI: 10.1021/Jacs.6B05507 |
0.31 |
|
| 2016 |
Bühl M, Ashbrook SE, Dawson DM, Doyle RA, Hrobárik P, Kaupp M, Smellie IA. Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27597644 DOI: 10.1002/Chem.201602567 |
0.427 |
|
| 2016 |
Ghassemi Tabrizi S, Arbuznikov AV, Kaupp M. Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations. The Journal of Physical Chemistry. A. 120: 6864-79. PMID 27482933 DOI: 10.1021/Acs.Jpca.6B06896 |
0.38 |
|
| 2016 |
Kaupp M, Karton A, Bischoff FA. [Al2O4]-, a benchmark gas-phase class II mixed-valence radical anion for the evaluation of quantum-chemical methods. Journal of Chemical Theory and Computation. PMID 27434425 DOI: 10.1021/Acs.Jctc.6B00594 |
0.374 |
|
| 2016 |
Klawohn S, Bahmann H, Kaupp M. Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration Techniques. Journal of Chemical Theory and Computation. 12: 4254-62. PMID 27434098 DOI: 10.1021/Acs.Jctc.6B00486 |
0.342 |
|
| 2016 |
Stelzer AC, Hrobárik P, Braun T, Kaupp M, Braun-Cula B. Completing the Heterocubane Family [Cp*AlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4 and Reactivity of [Cp*AlO]4 toward Hydrolysis. Inorganic Chemistry. PMID 27129027 DOI: 10.1021/Acs.Inorgchem.6B00462 |
0.332 |
|
| 2016 |
Maier TM, Haasler M, Arbuznikov AV, Kaupp M. New approaches for the calibration of exchange-energy densities in local hybrid functionals. Physical Chemistry Chemical Physics : Pccp. 18: 21133-44. PMID 27080804 DOI: 10.1039/C6Cp00990E |
0.316 |
|
| 2016 |
Tabrizi SG, Arbuznikov AV, Kaupp M. Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3 Cr Single-Molecule Magnet. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 6853-62. PMID 27062248 DOI: 10.1002/Chem.201504896 |
0.34 |
|
| 2016 |
Maier TM, Bahmann H, Arbuznikov AV, Kaupp M. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies. The Journal of Chemical Physics. 144: 074106. PMID 26896975 DOI: 10.1063/1.4941919 |
0.348 |
|
| 2016 |
Tabrizi SG, Pelmenschikov V, Noodleman L, Kaupp M. The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study. Journal of Chemical Theory and Computation. 12: 174-87. PMID 26598030 DOI: 10.1021/Acs.Jctc.5B00854 |
0.311 |
|
| 2016 |
Theilacker K, Arbuznikov AV, Kaupp M. Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set Molecular Physics. 114: 1118-1127. DOI: 10.1080/00268976.2016.1139209 |
0.327 |
|
| 2016 |
Vincent KB, Gluyas JB, Gückel S, Zeng Q, Hartl F, Kaupp M, Low PJ. Tetrakis(ferrocenylethynyl)ethene: Synthesis, (Spectro)electrochemical and quantum chemical characterisation Journal of Organometallic Chemistry. 821: 40-47. DOI: 10.1016/J.Jorganchem.2016.04.018 |
0.33 |
|
| 2015 |
Stahl T, Hrobárik P, Königs CDF, Ohki Y, Tatsumi K, Kemper S, Kaupp M, Klare HFT, Oestreich M. Mechanism of the cooperative Si-H bond activation at Ru-S bonds. Chemical Science. 6: 4324-4334. PMID 29218203 DOI: 10.1039/C5Sc01035G |
0.524 |
|
| 2015 |
Gohr S, Hrobárik P, Repiský M, Komorovský S, Ruud K, Kaupp M. Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects. The Journal of Physical Chemistry. A. 119: 12892-905. PMID 26636191 DOI: 10.1021/Acs.Jpca.5B10996 |
0.414 |
|
| 2015 |
Maier TM, Bahmann H, Kaupp M. Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 11: 4226-37. PMID 26575918 DOI: 10.1021/Acs.Jctc.5B00624 |
0.327 |
|
| 2015 |
Bahmann H, Kaupp M. Efficient Self-Consistent Implementation of Local Hybrid Functionals. Journal of Chemical Theory and Computation. 11: 1540-8. PMID 26574364 DOI: 10.1021/Ct501137X |
0.322 |
|
| 2015 |
Theilacker K, Buhrke D, Kaupp M. Validation of the direct-COSMO-RS solvent model for Diels-Alder reactions in aqueous solution. Journal of Chemical Theory and Computation. 11: 111-21. PMID 26574209 DOI: 10.1021/Ct5008857 |
0.319 |
|
| 2015 |
Gluyas JB, Manici V, Gückel S, Vincent KB, Yufit DS, Howard JA, Skelton BW, Beeby A, Kaupp M, Low PJ. Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations. The Journal of Organic Chemistry. PMID 26496049 DOI: 10.1021/Acs.Joc.5B02240 |
0.309 |
|
| 2015 |
Kroll N, Theilacker K, Schoknecht M, Baabe D, Wiedemann D, Kaupp M, Grohmann A, Hörner G. Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes. Dalton Transactions (Cambridge, England : 2003). 44: 19232-47. PMID 26488906 DOI: 10.1039/C5Dt02502H |
0.359 |
|
| 2015 |
Theilacker K, Schlegel HB, Kaupp M, Schwerdtfeger P. Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. Inorganic Chemistry. 54: 9869-75. PMID 26421633 DOI: 10.1021/Acs.Inorgchem.5B01632 |
0.362 |
|
| 2015 |
Kaupp M, Gückel S, Renz M, Klawohn S, Theilacker K, Parthey M, Lambert C. Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations. Journal of Computational Chemistry. PMID 26265245 DOI: 10.1002/Jcc.24038 |
0.362 |
|
| 2015 |
Greif AH, Hrobárik P, Hrobáriková V, Arbuznikov AV, Autschbach J, Kaupp M. A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes. Inorganic Chemistry. 54: 7199-208. PMID 26181136 DOI: 10.1021/Acs.Inorgchem.5B00446 |
0.441 |
|
| 2015 |
Xiong Y, Yao S, Müller R, Kaupp M, Driess M. From Silylone to an Isolable Monomeric Silicon Disulfide Complex. Angewandte Chemie (International Ed. in English). PMID 26148938 DOI: 10.1002/Anie.201504489 |
0.342 |
|
| 2015 |
Vincent KB, Parthey M, Yufit DS, Kaupp M, Low PJ. Synthesis and redox properties of mono-, di- and tri-metallic platinum-ethynyl complexes based on the trans-Pt(C6H4N{C6H4OCH3-4}2)(CCR)(PPh3)2 motif Polyhedron. 86: 31-42. DOI: 10.1016/J.Poly.2014.04.035 |
0.323 |
|
| 2015 |
Gerasimova TP, Katsyuba SA, Lavrenova LG, Pelmenschikov V, Kaupp M. Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover Journal of Molecular Structure. 1101: 8-13. DOI: 10.1016/J.Molstruc.2015.08.001 |
0.369 |
|
| 2015 |
Firouzbakht M, Schlangen M, Kaupp M, Schwarz H. Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: A combined experimental/theoretical study Journal of Catalysis. DOI: 10.1016/J.Jcat.2015.09.012 |
0.336 |
|
| 2014 |
Arbuznikov AV, Kaupp M. Towards improved local hybrid functionals by calibration of exchange-energy densities. The Journal of Chemical Physics. 141: 204101. PMID 25429927 DOI: 10.1063/1.4901238 |
0.344 |
|
| 2014 |
Schraut J, Kaupp M. On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 7300-8. PMID 24806267 DOI: 10.1002/Chem.201304464 |
0.382 |
|
| 2014 |
Metsänen TT, Hrobárik P, Klare HF, Kaupp M, Oestreich M. Insight into the mechanism of carbonyl hydrosilylation catalyzed by Brookhart's cationic iridium(III) pincer complex. Journal of the American Chemical Society. 136: 6912-5. PMID 24784900 DOI: 10.1021/Ja503254F |
0.536 |
|
| 2014 |
Parthey M, Kaupp M. Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme Chemical Society Reviews. 43: 5067-5088. PMID 24781049 DOI: 10.1039/C3Cs60481K |
0.344 |
|
| 2014 |
Parthey M, Gluyas JB, Fox MA, Low PJ, Kaupp M. Mixed-valence ruthenium complexes rotating through a conformational Robin-Day continuum. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6895-908. PMID 24740610 DOI: 10.1002/Chem.201304947 |
0.412 |
|
| 2014 |
Frielingsdorf S, Fritsch J, Schmidt A, Hammer M, Löwenstein J, Siebert E, Pelmenschikov V, Jaenicke T, Kalms J, Rippers Y, Lendzian F, Zebger I, Teutloff C, Kaupp M, Bittl R, et al. Reversible [4Fe-3S] cluster morphing in an O(2)-tolerant [NiFe] hydrogenase. Nature Chemical Biology. 10: 378-85. PMID 24705592 DOI: 10.1038/Nchembio.1500 |
0.3 |
|
| 2014 |
Parthey M, Vincent KB, Renz M, Schauer PA, Yufit DS, Howard JA, Kaupp M, Low PJ. A combined computational and spectroelectrochemical study of platinum-bridged bis-triarylamine systems. Inorganic Chemistry. 53: 1544-54. PMID 24450941 DOI: 10.1021/Ic402538E |
0.369 |
|
| 2014 |
Marqués-González S, Parthey M, Yufit DS, Howard JAK, Kaupp M, Low PJ. Combined spectroscopic and quantum chemical study of [trans-Ru(C≡CC<inf>6</inf>H<inf>4</inf>R1-4)<inf>2</inf>(dppe)<inf>2</inf>]n+ and [trans-Ru(C≡CC<inf>6</inf>H<inf>4</inf>R1-4)(C≡CC<inf>6</inf>H<inf>4</inf>R2-4)(dppe)<inf>2</inf>]n+ (n = 0, 1) complexes: Interpretations beyond the lowest energy conformer paradigm Organometallics. 33: 4947-4963. DOI: 10.1021/Om500265S |
0.339 |
|
| 2013 |
Müther K, Hrobárik P, Hrobáriková V, Kaupp M, Oestreich M. The family of ferrocene-stabilized silylium ions: synthesis, 29Si NMR characterization, Lewis acidity, substituent scrambling, and quantum-chemical analyses. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 16579-94. PMID 24151198 DOI: 10.1002/Chem.201302885 |
0.51 |
|
| 2013 |
Gessner VH, Meier F, Uhrich D, Kaupp M. Synthesis and bonding in carbene complexes of an unsymmetrical dilithio methandiide: a combined experimental and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 16729-39. PMID 24150833 DOI: 10.1002/Chem.201303115 |
0.392 |
|
| 2013 |
Gallego D, Brück A, Irran E, Meier F, Kaupp M, Driess M, Hartwig JF. From bis(silylene) and bis(germylene) pincer-type nickel(II) complexes to isolable intermediates of the nickel-catalyzed Sonogashira cross-coupling reaction. Journal of the American Chemical Society. 135: 15617-26. PMID 24053603 DOI: 10.1021/Ja408137T |
0.337 |
|
| 2013 |
Parthey M, Gluyas JB, Schauer PA, Yufit DS, Howard JA, Kaupp M, Low PJ. Refining the interpretation of near-infrared band shapes in a polyynediyl molecular wire. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 9780-4. PMID 23852956 DOI: 10.1002/Chem.201301747 |
0.301 |
|
| 2013 |
Seaman LA, Hrobárik P, Schettini MF, Fortier S, Kaupp M, Hayton TW. A rare uranyl(VI)-alkyl ate complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and its comparison with a homoleptic uranium(VI)-hexaalkyl. Angewandte Chemie (International Ed. in English). 52: 3259-63. PMID 23404960 DOI: 10.1002/Anie.201209611 |
0.307 |
|
| 2013 |
Bock S, Eaves SG, Parthey M, Kaupp M, Le Guennic B, Halet JF, Yufit DS, Howard JA, Low PJ. The preparation, characterisation and electronic structures of 2,4-pentadiynylnitrile (cyanobutadiynyl) complexes. Dalton Transactions (Cambridge, England : 2003). 42: 4240-3. PMID 23396403 DOI: 10.1039/C3Dt33052D |
0.306 |
|
| 2013 |
Yao S, Hrobárik P, Meier F, Rudolph R, Bill E, Irran E, Kaupp M, Driess M. A heterobimetallic approach to stabilize the elusive disulfur radical trianion ("subsulfide") S2(·3-). Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1246-53. PMID 23255520 DOI: 10.1002/Chem.201203642 |
0.366 |
|
| 2013 |
Vincent KB, Zeng Q, Parthey M, Yufit DS, Howard JAK, Hartl F, Kaupp M, Low PJ. Syntheses, spectroelectrochemical studies, and molecular and electronic structures of ferrocenyl ene-diynes Organometallics. 32: 6022-6032. DOI: 10.1021/Om400535Y |
0.338 |
|
| 2013 |
Götz K, Gessner VH, Unkelbach C, Kaupp M, Strohmann C. Understanding structure formation in organolithium compounds: An experimental and quantum-chemical approach Zeitschrift Fur Anorganische Und Allgemeine Chemie. 639: 2077-2085. DOI: 10.1002/Zaac.201200495 |
0.357 |
|
| 2013 |
Seaman LA, Hrobárik P, Schettini MF, Fortier S, Kaupp M, Hayton TW. Inside Cover: A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl (Angew. Chem. Int. Ed. 11/2013) Angewandte Chemie International Edition. 52: 3038-3038. DOI: 10.1002/Anie.201301041 |
0.311 |
|
| 2013 |
Seaman LA, Hrobárik P, Schettini MF, Fortier S, Kaupp M, Hayton TW. Innentitelbild: A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl (Angew. Chem. 11/2013) Angewandte Chemie. 125: 3116-3116. DOI: 10.1002/Ange.201301041 |
0.314 |
|
| 2012 |
Renz M, Kess M, Diedenhofen M, Klamt A, Kaupp M. Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS. Journal of Chemical Theory and Computation. 8: 4189-203. PMID 26605584 DOI: 10.1021/Ct300545X |
0.357 |
|
| 2012 |
Renz M, Kaupp M. Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason. The Journal of Physical Chemistry. A. 116: 10629-37. PMID 23025699 DOI: 10.1021/Jp308294R |
0.349 |
|
| 2012 |
Hrobárik P, Hrobáriková V, Greif AH, Kaupp M. Giant spin-orbit effects on NMR shifts in diamagnetic actinide complexes: guiding the search of uranium(VI) hydride complexes in the correct spectral range. Angewandte Chemie (International Ed. in English). 51: 10884-8. PMID 23023873 DOI: 10.1002/Anie.201204634 |
0.375 |
|
| 2012 |
Schlöder T, Kaupp M, Riedel S. Can zinc really exist in its oxidation state +III? Journal of the American Chemical Society. 134: 11977-9. PMID 22775535 DOI: 10.1021/Ja3052409 |
0.313 |
|
| 2012 |
Arbuznikov AV, Kaupp M. Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections. The Journal of Chemical Physics. 136: 014111. PMID 22239773 DOI: 10.1063/1.3672080 |
0.336 |
|
| 2012 |
Kretschmer R, Schlangen M, Kaupp M, Schwarz H. Neutral metal atoms acting as a leaving group in gas-phase S N2 Reactions: M(CH 3) + + NH 3 → CH 3NH 3 + + M (M = Zn, Cd, Hg) Organometallics. 31: 3816-3824. DOI: 10.1021/Om300116C |
0.32 |
|
| 2012 |
Engesser TA, Hrobárik P, Trapp N, Eiden P, Scherer H, Kaupp M, Krossing I. [TeX 3] + cations stabilized by the weakly coordinating [Al(OR F) 4] - anion: FIR spectra, raman spectra, and evaluation of an abnormal halogen dependence of the 125Te NMR chemical shifts Chempluschem. 77: 643-651. DOI: 10.1002/Cplu.201200025 |
0.382 |
|
| 2012 |
Hrobárik P, Hrobáriková V, Greif AH, Kaupp M. Inside Cover: Giant Spin‐Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium(VI) Hydride Complexes in the Correct Spectral Range (Angew. Chem. Int. Ed. 43/2012) Angewandte Chemie. 51: 10674-10674. DOI: 10.1002/Anie.201207153 |
0.335 |
|
| 2011 |
Schraut J, Arbuznikov AV, Schinzel S, Kaupp M. Computation of hyperfine tensors for dinuclear Mn(III) Mn(IV) complexes by broken-symmetry approaches: anisotropy transfer induced by local zero-field splitting. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3170-9. PMID 22113927 DOI: 10.1002/Cphc.201100443 |
0.392 |
|
| 2011 |
Völker SF, Renz M, Kaupp M, Lambert C. Squaraine dyes as efficient coupling bridges between triarylamine redox centres. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 14147-63. PMID 22083939 DOI: 10.1002/Chem.201102227 |
0.372 |
|
| 2011 |
Pauwels E, Asher J, Kaupp M, Waroquier M. Cluster or periodic, static or dynamic--the challenge of calculating the g tensor of the solid-state glycine radical. Physical Chemistry Chemical Physics : Pccp. 13: 18638-46. PMID 21927735 DOI: 10.1039/C1Cp21452G |
0.347 |
|
| 2011 |
Wang ZC, Weiske T, Kretschmer R, Schlangen M, Kaupp M, Schwarz H. Structure of the oxygen-rich cluster cation Al2O7+ and its reactivity toward methane and water. Journal of the American Chemical Society. 133: 16930-7. PMID 21910485 DOI: 10.1021/Ja206258X |
0.313 |
|
| 2011 |
Kaupp M, Renz M, Parthey M, Stolte M, Würthner F, Lambert C. Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge? Physical Chemistry Chemical Physics : Pccp. 13: 16973-86. PMID 21881628 DOI: 10.1039/C1Cp21772K |
0.353 |
|
| 2011 |
Theilacker K, Arbuznikov AV, Bahmann H, Kaupp M. Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data. The Journal of Physical Chemistry. A. 115: 8990-6. PMID 21749093 DOI: 10.1021/Jp202770C |
0.341 |
|
| 2011 |
Woodul WD, Carter E, Müller R, Richards AF, Stasch A, Kaupp M, Murphy DM, Driess M, Jones C. A neutral, monomeric germanium(I) radical. Journal of the American Chemical Society. 133: 10074-7. PMID 21662245 DOI: 10.1021/Ja204344E |
0.322 |
|
| 2011 |
Hrobárik P, Hrobáriková V, Meier F, Repiský M, Komorovský S, Kaupp M. Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens model. The Journal of Physical Chemistry. A. 115: 5654-9. PMID 21591659 DOI: 10.1021/Jp202327Z |
0.384 |
|
| 2011 |
Schinzel S, Müller R, Riedel S, Werner H, Kaupp M. Analysis of tertiary phosphanes, arsanes, and stibanes as bridging ligands in dinuclear Group 9 complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 7228-35. PMID 21557345 DOI: 10.1002/Chem.201003438 |
0.385 |
|
| 2011 |
Hrobárik P, Repiský M, Komorovský S, Hrobáriková V, Kaupp M. Assessment of higher-order spin–orbit effects on electronic g-tensors of d 1 transition-metal complexes by relativistic two- and four-component methods Theoretical Chemistry Accounts. 129: 715-725. DOI: 10.1007/S00214-011-0951-7 |
0.376 |
|
| 2011 |
Arbuznikov AV, Kaupp M. Advances in local hybrid exchange‐correlation functionals: from thermochemistry to magnetic‐resonance parameters and hyperpolarizabilities International Journal of Quantum Chemistry. 111: 2625-2638. DOI: 10.1002/Qua.22721 |
0.354 |
|
| 2010 |
Götz K, Meier F, Gatti C, Burow AM, Sierka M, Sauer J, Kaupp M. Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal. Journal of Computational Chemistry. 31: 2568-76. PMID 20740555 DOI: 10.1002/Jcc.21548 |
0.331 |
|
| 2010 |
Schinzel S, Schraut J, Arbuznikov AV, Siegbahn PEM, Kaupp M. Density functional calculations of55Mn, 14N and 13C electron paramagnetic resonance parameters support an energetically feasible model system for the S2 state of the oxygen-evolving complex of photosystem II Chemistry - a European Journal. 16: 10424-10438. PMID 20645339 DOI: 10.1002/Chem.201000584 |
0.39 |
|
| 2010 |
Xiong Y, Yao S, Müller R, Kaupp M, Driess M. From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature. Nature Chemistry. 2: 577-80. PMID 20571577 DOI: 10.1038/Nchem.666 |
0.303 |
|
| 2010 |
Xiong Y, Yao S, Müller R, Kaupp M, Driess M. Activation of ammonia by a Si=O double bond and formation of a unique pair of sila-hemiaminal and silanoic amide tautomers. Journal of the American Chemical Society. 132: 6912-3. PMID 20441210 DOI: 10.1021/Ja1031024 |
0.329 |
|
| 2010 |
Cota S, Beyer M, Bertermann R, Burschka C, Götz K, Kaupp M, Tacke R. Neutral penta- and hexacoordinate silicon(IV) complexes containing two bidentate ligands derived from the alpha-amino acids (S)-alanine, (S)-phenylalanine, and (S)-tert-leucine. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 6582-9. PMID 20432419 DOI: 10.1002/Chem.201000294 |
0.332 |
|
| 2010 |
Arnold T, Braunschweig H, Gross M, Kaupp M, Müller R, Radacki K. Electronic structure and reactivity of a [1],[1]disilamolybdenocenophane. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 3014-20. PMID 20146271 DOI: 10.1002/Chem.200902883 |
0.352 |
|
| 2010 |
Kaupp M, Arbuznikov A, Bahmann H. On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model Zeitschrift FüR Physikalische Chemie. 224: 545-567. DOI: 10.1524/Zpch.2010.6123 |
0.303 |
|
| 2010 |
Kaupp M, Arbuznikov AV, Heßelmann A, Görling A. Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree–Fock methods The Journal of Chemical Physics. 132: 184107. DOI: 10.1063/1.3417985 |
0.37 |
|
| 2010 |
Dewhurst RD, Müller R, Kaupp M, Radacki K, Götz K. The η3-furfuryl ligand: Plausible catalytic intermediates and heterocyclic η3-benzyl analogues with superior binding ability Organometallics. 29: 4431-4433. DOI: 10.1021/Om100786H |
0.318 |
|
| 2009 |
Arbuznikov AV, Kaupp M. Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid Functionals. Journal of Chemical Theory and Computation. 5: 2985-95. PMID 26609980 DOI: 10.1021/Ct900392E |
0.38 |
|
| 2009 |
Noor A, Glatz G, Müller R, Kaupp M, Demeshko S, Kempe R. Carboalumination of a chromium–chromium quintuple bond. Nature Chemistry. 1: 322-5. PMID 21500603 DOI: 10.1038/Nchem.255 |
0.492 |
|
| 2009 |
Braunschweig H, Brenner P, Dewhurst RD, Kaupp M, Müller R, Ostreicher S. A trimetallic gold boride complex with a fluxional gold-boron bond. Angewandte Chemie (International Ed. in English). 48: 9735-8. PMID 19924750 DOI: 10.1002/Anie.200904774 |
0.313 |
|
| 2009 |
Justino LL, Ramos ML, Kaupp M, Burrows HD, Fiolhais C, Gil VM. Density functional theory study of the oxoperoxo vanadium(V) complexes of glycolic acid. Structural correlations with NMR chemical shifts. Dalton Transactions (Cambridge, England : 2003). 9735-45. PMID 19885519 DOI: 10.1039/B910033D |
0.424 |
|
| 2009 |
Zhao HM, Pfister J, Settels V, Renz M, Kaupp M, Dehm VC, Würthner F, Fink RF, Engels B. Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations. Journal of the American Chemical Society. 131: 15660-8. PMID 19860479 DOI: 10.1021/Ja902512E |
0.331 |
|
| 2009 |
Arbuznikov AV, Bahmann H, Kaupp M. Local hybrid functionals with an explicit dependence on spin polarization. The Journal of Physical Chemistry. A. 113: 11898-906. PMID 19848429 DOI: 10.1021/Jp903233Q |
0.363 |
|
| 2009 |
Renz M, Theilacker K, Lambert C, Kaupp M. A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds. Journal of the American Chemical Society. 131: 16292-302. PMID 19831383 DOI: 10.1021/Ja9070859 |
0.376 |
|
| 2009 |
Arbuznikov AV, Kaupp M. On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional. The Journal of Chemical Physics. 131: 084103. PMID 19725604 DOI: 10.1063/1.3205003 |
0.354 |
|
| 2009 |
Hyvärinen M, Vaara J, Goldammer A, Kutzky B, Hegetschweiler K, Kaupp M, Straka M. Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes. Journal of the American Chemical Society. 131: 11909-18. PMID 19650656 DOI: 10.1021/Ja903637M |
0.743 |
|
| 2009 |
Burck S, Götz K, Kaupp M, Nieger M, Weber J, Schmedt auf der Günne J, Gudat D. Diphosphines with strongly polarized P-P bonds: hybrids between covalent molecules and donor-acceptor adducts with flexible molecular structures. Journal of the American Chemical Society. 131: 10763-74. PMID 19569685 DOI: 10.1021/Ja903156P |
0.37 |
|
| 2009 |
Braunschweig H, Christ B, Colling-Hendelkens M, Forster M, Götz K, Kaupp M, Radacki K, Seeler F. Synthesis, structure, and bonding of novel homodinuclear cobalt and nickel borylene complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 7150-5. PMID 19544503 DOI: 10.1002/Chem.200900679 |
0.404 |
|
| 2009 |
Kemper S, Hrobárik P, Kaupp M, Schlörer NE. Jacobsen's catalyst for hydrolytic kinetic resolution: structure elucidation of paramagnetic Co(III) salen complexes in solution via combined NMR and quantum chemical studies. Journal of the American Chemical Society. 131: 4172-3. PMID 19275230 DOI: 10.1021/Ja806151G |
0.375 |
|
| 2009 |
Zipse H, Artin E, Wnuk S, Lohman GJ, Martino D, Griffin RG, Kacprzak S, Kaupp M, Hoffman B, Bennati M, Stubbe J, Lees N. Structure of the nucleotide radical formed during reaction of CDP/TTP with the E441Q-alpha2beta2 of E. coli ribonucleotide reductase. Journal of the American Chemical Society. 131: 200-11. PMID 19128178 DOI: 10.1021/Ja806693S |
0.302 |
|
| 2009 |
Götz K, Kaupp M, Braunschweig H, Stalke D. Comparative analysis of electron-density and electron-localization function for dinuclear manganese complexes with bridging boron- and carbon-centered ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 623-32. PMID 19040224 DOI: 10.1002/Chem.200801073 |
0.418 |
|
| 2009 |
Hrobárik P, Malkina OL, Malkin VG, Kaupp M. Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions Chemical Physics. 356: 229-235. DOI: 10.1016/J.Chemphys.2008.10.028 |
0.398 |
|
| 2009 |
Kaupp M, Köhler FH. Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds Coordination Chemistry Reviews. 253: 2376-2386. DOI: 10.1016/J.Ccr.2008.12.020 |
0.382 |
|
| 2009 |
Noor A, Glatz G, Müller R, Kaupp M, Demeshko S, Kempe R. Metal–Metal Distances at the Limit: Cr–Cr 1.73 Å – the Importance of the Ligand and its Fine Tuning Zeitschrift FüR Anorganische Und Allgemeine Chemie. 635: 1149-1152. DOI: 10.1002/Zaac.200900175 |
0.511 |
|
| 2008 |
Braunschweig H, Kaupp M, Adams CJ, Kupfer T, Radacki K, Schinzel S. Synthesis, reactivity, and electronic structure of [n]vanadoarenophanes: an experimental and theoretical study. Journal of the American Chemical Society. 130: 11376-93. PMID 18680259 DOI: 10.1021/Ja802034P |
0.395 |
|
| 2008 |
Justino LL, Ramos ML, Nogueira F, Sobral AJ, Geraldes CF, Kaupp M, Burrows HD, Fiolhais C, Gil VM. Oxoperoxo vanadium(V) complexes of L-lactic acid: density functional theory study of structure and NMR chemical shifts. Inorganic Chemistry. 47: 7317-26. PMID 18627141 DOI: 10.1021/Ic800405X |
0.378 |
|
| 2008 |
Arbuznikov AV, Kaupp M. What can we learn from the adiabatic connection formalism about local hybrid functionals? The Journal of Chemical Physics. 128: 214107. PMID 18537415 DOI: 10.1063/1.2920196 |
0.34 |
|
| 2008 |
Komorovský S, Repiský M, Malkina OL, Malkin VG, Malkin Ondík I, Kaupp M. A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation. The Journal of Chemical Physics. 128: 104101. PMID 18345871 DOI: 10.1063/1.2837472 |
0.376 |
|
| 2008 |
Riedel S, Kaupp M, Pyykkö P. Quantum chemical study of trivalent group 12 fluorides. Inorganic Chemistry. 47: 3379-83. PMID 18333611 DOI: 10.1021/Ic702384Y |
0.541 |
|
| 2008 |
Raabe I, Himmel D, Müller S, Trapp N, Kaupp M, Krossing I. Stable CI3+ salts and attempts to prepare CHI2+ and CH2I+. Dalton Transactions (Cambridge, England : 2003). 946-56. PMID 18259629 DOI: 10.1039/B714271D |
0.31 |
|
| 2008 |
Braunschweig H, Breher F, Kaupp M, Gross M, Kupfer T, Nied D, Radacki K, Schinzel S. Synthesis, crystal structure, EPR and DFT studies, and redox properties of [2]tetramethyldisilacobaltocenophane Organometallics. 27: 6427-6433. DOI: 10.1021/Om8003724 |
0.359 |
|
| 2008 |
Schinzel S, Müller R, Kaupp M. Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods Theoretical Chemistry Accounts. 120: 437-445. DOI: 10.1007/S00214-008-0420-0 |
0.41 |
|
| 2008 |
Asher JR, Kaupp M. Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion Theoretical Chemistry Accounts. 119: 477-487. DOI: 10.1007/S00214-007-0408-1 |
0.344 |
|
| 2007 |
Kaupp M, Bahmann H, Arbuznikov AV. Local hybrid functionals: an assessment for thermochemical kinetics. The Journal of Chemical Physics. 127: 194102. PMID 18035874 DOI: 10.1063/1.2795700 |
0.327 |
|
| 2007 |
Fritscher J, Hrobárik P, Kaupp M. Computational studies of EPR parameters for paramagnetic molybdenum complexes. II. Larger MoV systems relevant to molybdenum enzymes. Inorganic Chemistry. 46: 8146-61. PMID 17725345 DOI: 10.1021/Ic070341E |
0.415 |
|
| 2007 |
Remenyi C, Reviakine R, Kaupp M. Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins. Journal of Physical Chemistry B. 111: 8290-8304. PMID 17592871 DOI: 10.1021/Jp071745V |
0.372 |
|
| 2007 |
Riedel S, Renz M, Kaupp M. High-valent technetium fluorides. Does TcF7 exist? Inorganic Chemistry. 46: 5734-5738. PMID 17569532 DOI: 10.1021/Ic7007039 |
0.344 |
|
| 2007 |
Fritscher J, Hrobarik P, Kaupp M. Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems. Journal of Physical Chemistry B. 111: 4616-4629. PMID 17408258 DOI: 10.1021/Jp070638Y |
0.4 |
|
| 2007 |
Kacprzak S, Reviakine R, Kaupp M. Understanding the electon paramagnetic resonance parameters of protein-bound glycyl radicals. Journal of Physical Chemistry B. 111: 820-831. PMID 17249826 DOI: 10.1021/Jp0674571 |
0.375 |
|
| 2007 |
Kacprzak S, Reviakine R, Kaupp M. Understanding the EPR parameters of glycine-derived radicals: the case of N-acetylglycyl in the N-acetylglycine single-crystal environment. Journal of Physical Chemistry B. 111: 811-819. PMID 17249825 DOI: 10.1021/Jp0660379 |
0.353 |
|
| 2007 |
Hrobárik P, Reviakine R, Arbuznikov AV, Malkina OL, Malkin VG, Köhler FH, Kaupp M. Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes. The Journal of Chemical Physics. 126: 024107. PMID 17228943 DOI: 10.1063/1.2423003 |
0.407 |
|
| 2007 |
Bahmann H, Rodenberg A, Arbuznikov AV, Kaupp M. A thermochemically competitive local hybrid functional without gradient corrections Journal of Chemical Physics. 126: 11103. PMID 17212482 DOI: 10.1063/1.2429058 |
0.324 |
|
| 2007 |
Kaupp M. The role of radial nodes of atomic orbitals for chemical bonding and the periodic table. Journal of Computational Chemistry. 28: 320-325. PMID 17143872 DOI: 10.1002/Jcc.20522 |
0.373 |
|
| 2007 |
Asher JR, Kaupp M. Hyperfine Coupling Tensors of the Benzosemiquinone Radical Anion from Car–Parrinello Molecular Dynamics Chemphyschem. 8: 69-79. PMID 17121407 DOI: 10.1002/Cphc.200600325 |
0.381 |
|
| 2007 |
Arbuznikov AV, Kaupp M. Nuclear shielding constants from localized local hybrid exchange-correlation potentials Chemical Physics Letters. 442: 496-503. DOI: 10.1016/J.Cplett.2007.06.015 |
0.326 |
|
| 2007 |
Arbuznikov AV, Kaupp M. Local hybrid exchange-correlation functionals based on the dimensionless density gradient Chemical Physics Letters. 440: 160-168. DOI: 10.1016/J.Cplett.2007.04.020 |
0.325 |
|
| 2006 |
Riedel S, Kaupp M. Where is the limit of highly fluorinated high-oxidation-state osmium species? Inorganic Chemistry. 45: 10497-10502. PMID 17173405 DOI: 10.1021/Ic061054Y |
0.33 |
|
| 2006 |
Malkin E, Malkin I, Malkina OL, Malkin VG, Kaupp M. Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model. Physical Chemistry Chemical Physics : Pccp. 8: 4079-85. PMID 17028696 DOI: 10.1039/B607044B |
0.334 |
|
| 2006 |
Reviakine R, Arbuznikov AV, Tremblay JC, Remenyi C, Malkina OL, Malkin VG, Kaupp M. Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach. The Journal of Chemical Physics. 125: 054110. PMID 16942206 DOI: 10.1063/1.2227382 |
0.388 |
|
| 2006 |
Arbuznikov AV, Kaupp M, Bahmann H. From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests. Journal of Chemical Physics. 124: 204102. PMID 16774314 DOI: 10.1063/1.2196883 |
0.332 |
|
| 2006 |
Kacprzak S, Kaupp M, MacMillan F. Protein-cofactor interactions and EPR parameters for the Q(H) quinone binding site of quinol oxidase. A density functional study. Journal of the American Chemical Society. 128: 5659-5671. PMID 16637632 DOI: 10.1021/Ja053988B |
0.347 |
|
| 2006 |
Remenyi C, Reviakine R, Kaupp M. Density functional study of electron paramagnetic resonance parameters and spin density distributions of dicopper(I) complexes with bridging azo and tetrazine radical-anion ligands. Journal of Physical Chemistry A. 110: 4021-4033. PMID 16539425 DOI: 10.1021/Jp057594I |
0.445 |
|
| 2006 |
Komorovský S, Repiský M, Malkina OL, Malkin VG, Malkin I, Kaupp M. Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor. The Journal of Chemical Physics. 124: 084108. PMID 16512709 DOI: 10.1063/1.2173995 |
0.35 |
|
| 2006 |
Macháček J, Plešek J, Holub J, Hnyk D, Všetečka V, Císařová I, Kaupp M, Štíbr B. New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin–orbit coupling for the 11B chemical shifts Dalton Transactions. 1024-9. PMID 16474888 DOI: 10.1039/B512345C |
0.357 |
|
| 2006 |
Riedel S, Kaupp M. Has AuF7 been made Inorganic Chemistry. 45: 1228-1234. PMID 16441134 DOI: 10.1021/Ic051944Y |
0.35 |
|
| 2006 |
Arbuznikov AV, Kaupp M. Normalization of the effective exchange hole in Becke's nondynamical correlation model: Closed-form analytic representation Journal of Molecular Structure-Theochem. 762: 151-158. DOI: 10.1016/J.Theochem.2005.08.039 |
0.324 |
|
| 2005 |
Remenyi C, Munzarova ML, Kaupp M. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. Journal of Physical Chemistry B. 109: 4227-4233. PMID 16851485 DOI: 10.1021/Jp045148+ |
0.408 |
|
| 2005 |
Malkin I, Malkina OL, Malkin VG, Kaupp M. Relativistic two-component calculations of electronic g-tensors that include spin polarization. The Journal of Chemical Physics. 123: 244103. PMID 16396530 DOI: 10.1063/1.2135290 |
0.362 |
|
| 2005 |
Asher JR, Doltsinis NL, Kaupp M. Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion. Magnetic Resonance in Chemistry. 43. PMID 16235202 DOI: 10.1002/Mrc.1669 |
0.339 |
|
| 2005 |
Remenyi C, Kaupp M. Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands. Journal of the American Chemical Society. 127: 11399-11413. PMID 16089469 DOI: 10.1021/Ja051811B |
0.433 |
|
| 2005 |
Kaupp M, Patrakov A, Reviakine R, Malkina OL. Understanding the conformational dependence of spin-spin coupling constants: through-bond and through-space J(31P,31P) coupling in tetraphosphane-1,4-diides [M(L)x]2[P4R4]. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2773-82. PMID 15744768 DOI: 10.1002/Chem.200401111 |
0.386 |
|
| 2005 |
Riedel S, Straka M, Kaupp M. Can weakly coordinating anions stabilize mercury in its oxidation state +IV? Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2743-55. PMID 15736276 DOI: 10.1002/Chem.200401130 |
0.635 |
|
| 2005 |
Straka M, Hrobárik P, Kaupp M. Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues. Journal of the American Chemical Society. 127: 2591-9. PMID 15725014 DOI: 10.1021/Ja044982+ |
0.639 |
|
| 2005 |
Murso A, Straka M, Kaupp M, Bertermann R, Stalke D. A Heterotopically Chelated Low-Valent Lead Amide1 Organometallics. 24: 3576-3578. DOI: 10.1021/Om0501677 |
0.6 |
|
| 2005 |
Straka M, Kaupp M. Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials Chemical Physics. 311: 45-56. DOI: 10.1016/J.Chemphys.2004.10.041 |
0.676 |
|
| 2005 |
Straka M, Kaupp M, Roduner E. Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals Theoretical Chemistry Accounts. 114: 318-326. DOI: 10.1007/S00214-005-0680-X |
0.647 |
|
| 2005 |
Arbuznikov AV, Kaupp M. Localized hybrid exchange‐correlation potentials for Kohn–Sham DFT calculations of NMR and EPR parameters International Journal of Quantum Chemistry. 104: 261-271. DOI: 10.1002/Qua.20513 |
0.391 |
|
| 2004 |
Asher JR, Doltsinis NL, Kaupp M. Ab Initio Molecular Dynamics Simulations and g-Tensor Calculations of Aqueous Benzosemiquinone Radical Anion: Effects of Regular and “T-Stacked” Hydrogen Bonds Journal of the American Chemical Society. 126: 9854-9861. PMID 15291590 DOI: 10.1021/Ja0485053 |
0.363 |
|
| 2004 |
Arbuznikov AV, Vaara J, Kaupp M. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory. The Journal of Chemical Physics. 120: 2127-39. PMID 15268351 DOI: 10.1063/1.1636720 |
0.631 |
|
| 2004 |
Hegetschweiler K, Kuppert D, Huppert J, Straka M, Kaupp M. Spin-orbit-induced anomalous pH-dependence in (1)H NMR spectra of Co(III) amine complexes: a diagnostic tool for structure elucidation. Journal of the American Chemical Society. 126: 6728-38. PMID 15161301 DOI: 10.1021/Ja0316723 |
0.652 |
|
| 2004 |
Glaser R, Chen N, Wu H, Knotts N, Kaupp M. 13C NMR study of halogen bonding of haloarenes: measurements of solvent effects and theoretical analysis. Journal of the American Chemical Society. 126: 4412-9. PMID 15053631 DOI: 10.1021/Ja0383672 |
0.332 |
|
| 2004 |
Riedel S, Straka M, Kaupp M. Validation of density functional methods for computing structures and energies of mercury(IV) complexes Physical Chemistry Chemical Physics. 6: 1122-1127. DOI: 10.1039/B315019D |
0.651 |
|
| 2004 |
Auer D, Kaupp M, Strohmann C. “Unexpected” 29Si NMR Chemical Shifts in Heteroatom-Substituted Silyllithium Compounds: A Quantum-Chemical Analysis Organometallics. 23: 3647-3655. DOI: 10.1021/Om049812K |
0.382 |
|
| 2004 |
Remenyi C, Reviakine R, Arbuznikov AV, Vaara aJ, Kaupp M. Spin-orbit effects on hyperfine coupling tensors in transition metal complexes using hybrid density functionals and accurate spin-orbit operators Journal of Physical Chemistry A. 108: 5026-5033. DOI: 10.1021/Jp049395P |
0.428 |
|
| 2004 |
and SK, Kaupp M. Electronic g-Tensors of Semiquinones in Photosynthetic Reaction Centers. A Density Functional Study Journal of Physical Chemistry B. 108: 2464-2469. DOI: 10.1021/Jp036322H |
0.389 |
|
| 2004 |
Kaupp M. Relativistic Effects on NMR Chemical Shifts Theoretical and Computational Chemistry. 14: 552-597. DOI: 10.1016/S1380-7323(04)80036-0 |
0.369 |
|
| 2004 |
Kaupp M, Riedel S. On the lack of correlation between bond lengths, dissociation energies, and force constants: the fluorine-substituted ethane homologues ☆ Inorganica Chimica Acta. 357: 1865-1872. DOI: 10.1016/J.Ica.2003.11.019 |
0.33 |
|
| 2004 |
Malkin I, Malkina OL, Malkin VG, Kaupp M. Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method Chemical Physics Letters. 396: 268-276. DOI: 10.1016/J.Cplett.2004.08.037 |
0.313 |
|
| 2004 |
Arbuznikov AV, Kaupp M. Unrestricted open-shell Kohn–Sham scheme with local hybrid exchange-correlation potentials: improved calculation of electronic g-tensors for transition-metal complexes Chemical Physics Letters. 391: 16-21. DOI: 10.1016/J.Cplett.2004.04.048 |
0.368 |
|
| 2004 |
Arbuznikov AV, Kaupp M. Construction of local hybrid exchange-correlation potentials and their evaluation for nuclear shielding constants Chemical Physics Letters. 386: 8-16. DOI: 10.1016/J.Cplett.2003.12.111 |
0.321 |
|
| 2004 |
Ciofini I, Reviakine R, Arbuznikov A, Kaupp M. Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models Theoretical Chemistry Accounts. 111: 132-140. DOI: 10.1007/S00214-003-0517-4 |
0.382 |
|
| 2003 |
Bertermann R, Biller A, Kaupp M, Penka M, Seiler O, Tacke R. New Zwitterionic Spirocyclic λ5Si-Silicates with an SiX4C Skeleton (X = S, O) Containing Two Ligands of the Dithiolato(2−) or Diolato(2−) Type: Synthesis, Structure, and Bonding Situation§ Organometallics. 22: 4104-4110. DOI: 10.1021/Om030301S |
0.356 |
|
| 2003 |
Effertz U, Englert U, Podewils F, Salzer A, Wagner T, Kaupp M. Reaction of pentadienyl complexes with metal carbonyls: Synthetic, structural, and theoretical studies of metallabenzene π-complexes Organometallics. 22: 264-274. DOI: 10.1021/Om020789H |
0.386 |
|
| 2003 |
Kaupp M, Gress T, Reviakine R, Malkina aOL, Malkin VG. g Tensor and Spin Density of the Modified Tyrosyl Radical in Galactose Oxidase: A Density Functional Study Journal of Physical Chemistry B. 107: 331-337. DOI: 10.1021/Jp026596P |
0.402 |
|
| 2003 |
Angermund K, Bühl M, Endruschat U, Mauschick FT, Mörtel R, Mynott R, Tesche B, Waldöfner N, Bönnemann H, Köhl G, Modrow H, Hormes J, Dinjus E, Gassner F, Haubold H, ... ... Kaupp M, et al. In Situ Study on the Wet Chemical Synthesis of Nanoscopic Pt Colloids by “Reductive Stabilization”† The Journal of Physical Chemistry B. 107: 7507-7515. DOI: 10.1021/Jp022615J |
0.304 |
|
| 2003 |
Arbuznikov AV, Kaupp M. The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density Chemical Physics Letters. 381: 495-504. DOI: 10.1016/J.Cplett.2003.10.009 |
0.352 |
|
| 2002 |
Frantz S, Hartmann H, Doslik N, Wanner M, Kaim W, Kümmerer HJ, Denninger G, Barra AL, Duboc-Toia C, Fiedler J, Ciofini I, Urban C, Kaupp M. Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes. Journal of the American Chemical Society. 124: 10563-71. PMID 12197758 DOI: 10.1021/Ja025829N |
0.394 |
|
| 2002 |
Kaupp M, Reviakine R, Malkina OL, Arbuznikov A, Schimmelpfennig B, Malkin VG. Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators. Journal of Computational Chemistry. 23: 794-803. PMID 12012356 DOI: 10.1002/Jcc.10049 |
0.413 |
|
| 2002 |
Kaupp M, Remenyi C, Vaara J, Malkina OL, Malkin VG. Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects. Journal of the American Chemical Society. 124: 2709-22. PMID 11890822 DOI: 10.1021/Ja0162764 |
0.616 |
|
| 2002 |
Kaupp M. The Function of Photosystem I. Quantum Chemical Insight into the Role of Tryptophan−Quinone Interactions† Biochemistry. 41: 2895-2900. PMID 11863427 DOI: 10.1021/Bi0159783 |
0.368 |
|
| 2002 |
Arbuznikov AV, Kaupp M, Malkin VG, Reviakine R, Malkina OL. Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters Physical Chemistry Chemical Physics. 4: 5467-5474. DOI: 10.1039/B207171A |
0.407 |
|
| 2002 |
Kaupp M, Asher J, Arbuznikov A, Patrakov A. Understanding the unusual g-values and the spin density distribution of hydrogen atoms trapped in silasesquioxanes Physical Chemistry Chemical Physics. 4: 5458-5466. DOI: 10.1039/B206294A |
0.39 |
|
| 2002 |
Kaupp M, Kopf T, Murso A, Stalke D, Strohmann C, Hanks JR, Cloke FGN, Hitchcock PB. Trigonal Prismatic Structure of Tris(butadiene)molybdenum and Related Complexes Revisited: Diolefin or Metallacyclopentene Coordination? Organometallics. 21: 5021-5028. DOI: 10.1021/Om020525V |
0.385 |
|
| 2001 |
Kaupp M. “Non‐VSEPR” Structures and Bonding in d0 Systems Angewandte Chemie. 40: 3534-3565. PMID 11592184 DOI: 10.1002/1521-3773(20011001)40:19<3534::Aid-Anie3534>3.0.Co;2-# |
0.394 |
|
| 2001 |
Vaara J, Malkina OL, Stoll H, Malkin VG, Kaupp M. Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials Journal of Chemical Physics. 114: 61-71. DOI: 10.1063/1.1330208 |
0.626 |
|
| 2001 |
Aubauer C, Kaupp M, Klapötke TM, Nöth H, Piotrowski H, Schnick W, Senker J, Suter M. Characterisation of the tetrahalophosphonium cations PBrnI4 − n+ (0 ≤ n ≤ 4) by 31P MAS NMR, IR and Raman spectroscopy and the crystal structures of PI4+AlCl4−, PI4+AlBr4− and PI4+GaI4− Journal of the Chemical Society-Dalton Transactions. 1880-1889. DOI: 10.1039/B101197I |
0.319 |
|
| 2001 |
Munzarova ML, Kaupp M. A Density Functional Study of EPR Parameters for Vanadyl Complexes Containing Schiff Base Ligands Journal of Physical Chemistry B. 105: 12644-12652. DOI: 10.1021/Jp015506Y |
0.429 |
|
| 2000 |
Kaupp M, Rovira aC, Parrinello M. Density Functional Study of 17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes Journal of Physical Chemistry B. 104: 5200-5208. DOI: 10.1021/Jp994234K |
0.376 |
|
| 2000 |
Munzarová ML, Kubáček P, Kaupp M. Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes Journal of the American Chemical Society. 122: 11900-11913. DOI: 10.1021/Ja002062V |
0.36 |
|
| 2000 |
Malkina OL, Vaara J, Schimmelpfennig B, Munzarová M, Malkin VG, Kaupp M. Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators Journal of the American Chemical Society. 122: 9206-9218. DOI: 10.1021/Ja000984S |
0.589 |
|
| 1999 |
Kaupp M. Charting No‐Man's Land in d0 Transition Metal Six‐Coordination: Structure Predictions for the Complexes [WCl5CH3], [WCl4(CH3)2], and [WCl3(CH3)3] Angewandte Chemie. 38: 3034-3037. PMID 10540412 DOI: 10.1002/(Sici)1521-3773(19991018)38:20<3034::Aid-Anie3034>3.0.Co;2-Z |
0.314 |
|
| 1999 |
Kaupp M, Aubauer C, Engelhardt G, Klapötke TM, Malkina OL. The PI4+ cation has an extremely large negative 31P nuclear magnetic resonance chemical shift, due to spin–orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy The Journal of Chemical Physics. 110: 3897-3902. DOI: 10.1063/1.478243 |
0.365 |
|
| 1999 |
Munzarová M, Kaupp M. A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Journal of Physical Chemistry A. 103: 9966-9983. DOI: 10.1021/Jp992303P |
0.413 |
|
| 1999 |
Kaupp M. On the Relation between π Bonding, Electronegativity, and Bond Angles in High‐Valent Transition Metal Complexes Chemistry: a European Journal. 5: 3631-3643. DOI: 10.1002/(Sici)1521-3765(19991203)5:12<3631::Aid-Chem3631>3.0.Co;2-1 |
0.353 |
|
| 1999 |
Kramkowski P, Baum G, Radius U, Kaupp M, Scheer M. Novel Complexes with a Short Tungsten-Phosphorus Triple Bond Chemistry - a European Journal. 5: 2890-2898. DOI: 10.1002/(Sici)1521-3765(19991001)5:10<2890::Aid-Chem2890>3.0.Co;2-# |
0.352 |
|
| 1999 |
Kaupp M, Malkina OL, Malkin VG. The role of ?-type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of13C and19F shifts in the series CF3IFn (n=0, 2, 4, 6) Journal of Computational Chemistry. 20: 1304-1313. DOI: 10.1002/(Sici)1096-987X(199909)20:12<1304::Aid-Jcc11>3.0.Co;2-6 |
0.363 |
|
| 1999 |
B�hl M, Kaupp M, Malkina OL, Malkin VG. The DFT route to NMR chemical shifts Journal of Computational Chemistry. 20: 91-105. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<91::Aid-Jcc10>3.0.Co;2-C |
0.407 |
|
| 1998 |
von Schnering HG, Somer M, Kaupp M, Carrillo-Cabrera W, Baitinger M, Schmeding A, Grin Y. The Cluster Anion Si. Angewandte Chemie (International Ed. in English). 37: 2359-2361. PMID 29710951 DOI: 10.1002/(Sici)1521-3773(19980918)37:17<2359::Aid-Anie2359>3.0.Co;2-G |
0.571 |
|
| 1998 |
Kaupp M, Malkina OL. Density functional analysis of 13C and 1H chemical shifts and bonding in mercurimethanes and organomercury hydrides: The role of scalar relativistic, spin-orbit, and substituent effects Journal of Chemical Physics. 108: 3648-3659. DOI: 10.1063/1.475759 |
0.451 |
|
| 1998 |
Salzmann R, Kaupp M, McMahon MT, Oldfield E. Solid-state nuclear magnetic resonance spectroscopic and quantum chemical investigation of 13C and 17O chemical shift tensors, 17O nuclear quadrupole coupling tensors, and bonding in transition-metal carbonyl complexes and clusters Journal of the American Chemical Society. 120: 4771-4783. DOI: 10.1021/Ja973159T |
0.382 |
|
| 1998 |
Malkina OL, Schimmelpfennig B, Kaupp M, Hess BA, Chandra P, Wahlgren U, Malkin VG. Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms? Chemical Physics Letters. 296: 93-104. DOI: 10.1016/S0009-2614(98)00998-1 |
0.365 |
|
| 1998 |
Kaupp M. The Unusual Fluxional Structure of Tetramethyloxotungsten: Quantum Chemical Structure Predictions for the d0 and d1 Complexes [MOR4] (M=W, Re; R=H, CH3) Chemistry: a European Journal. 4: 2059-2071. DOI: 10.1002/(Sici)1521-3765(19981002)4:10<2059::Aid-Chem2059>3.0.Co;2-4 |
0.302 |
|
| 1998 |
Kaupp M. The Nonoctahedral Structures of d0, d1, and d2 Hexamethyl Complexes Chemistry: a European Journal. 4: 1678-1686. DOI: 10.1002/(Sici)1521-3765(19980904)4:9<1678::Aid-Chem1678>3.0.Co;2-N |
0.306 |
|
| 1998 |
Kaupp M, Malkina OL, Malkin VG, Pyykkö P. How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds Chemistry: a European Journal. 4: 118-126. DOI: 10.1002/(Sici)1521-3765(199801)4:1<118::Aid-Chem118>3.0.Co;2-6 |
0.575 |
|
| 1997 |
Kaupp M, Malkina OL, Malkin VG. The calculation of 17O chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shielding Journal of Chemical Physics. 106: 9201-9212. DOI: 10.1063/1.474053 |
0.412 |
|
| 1997 |
Kaupp M, Malkin OL, Malkin VG. Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation Chemical Physics Letters. 265: 55-59. DOI: 10.1016/S0009-2614(96)01425-X |
0.406 |
|
| 1996 |
Kaupp M. 13C Nmr Chemical-Shift Tensors Of Interstitial Carbides In Transition-Metal Clusters Calculated By Density-Functional Theory Chemical Communications. 1141-1142. DOI: 10.1039/Cc9960001141 |
0.38 |
|
| 1996 |
Kaupp M, Wüllen Cv, Franke R, Schmitz aF, Kutzelnigg W. The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond Journal of the American Chemical Society. 118: 11939-11950. DOI: 10.1021/Ja9621556 |
0.382 |
|
| 1996 |
Kaupp M. The Structure of Hexamethyltungsten, W(CH3)6: Distorted Trigonal Prismatic with C3 Symmetry Journal of the American Chemical Society. 118: 3018-3024. DOI: 10.1021/Ja952231P |
0.369 |
|
| 1996 |
Kaupp M. NMR Chemical‐Shift Anomaly and Bonding in Piano‐Stool Carbonyl and Related Complexes–an Ab Initio ECP/DFT Study Chemistry: a European Journal. 2: 348-358. DOI: 10.1002/Chem.19960020317 |
0.394 |
|
| 1996 |
Kaupp M, Malkin VG, Malkina OL, Salahub DR. Ab initio ECP/DFT calculation and interpretation of carbon and oxygen NMR chemical shift tensors in transition-metal carbonyl complexes Chemistry - a European Journal. 2: 24-30. DOI: 10.1002/Chem.19960020108 |
0.585 |
|
| 1996 |
Kaupp M. Interpretation of 31P‐NMR Coordination Shifts for Phosphane Ligands. Ab Initio ECP/DFT Study of Chemical Shift Tensors in M(CO)5L [M = Cr, Mo, W; L = PH3, P(CH3)3, PF3, PCl3] Chemische Berichte. 129: 535-544. DOI: 10.1002/Cber.19961290510 |
0.39 |
|
| 1996 |
Kaupp M. Analysis of 13C and 17O Chemical Shift Tensors and an ELF View of Bonding in Fe2(CO)9 and Rh6(CO)16 Chemische Berichte. 129: 527-533. DOI: 10.1002/Cber.19961290509 |
0.42 |
|
| 1995 |
Kaupp M, Malkin VG, Malkina OL, Salahub DR. Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. [Erratum to document cited in CA122:254385] Journal of the American Chemical Society. 117: 8492-8492. DOI: 10.1021/Ja00137A036 |
0.544 |
|
| 1995 |
Kaupp M, Malkin VG, Malkina OL, Salahub DR. Scalar relativistic effects on 17O NMR chemical shifts in transition-metal oxo complexes. An ab initio ECP/DFT study Journal of the American Chemical Society. 117: 1851-1852. DOI: 10.1021/Ja00111A032 |
0.557 |
|
| 1995 |
Kaupp M, Malkin VG, Malkina OL, Salahub DR. Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory Chemical Physics Letters. 235: 382-388. DOI: 10.1016/0009-2614(95)00108-G |
0.595 |
|
| 1994 |
Wissing E, Kaupp M, Boersma J, Spek AL, Koten Gv. Alkylation Reactions of dialkylzinc Compounds with 1,4-Diaza-1,3-butadienes : Cationic and Radical Anionic Organozinc intermediates. Molecular Structure of the Cationic Organozinc Species [MeZn(t-BuN=CHCH=N-t-Bu)]O3SCF3 and Me2Zn(bpy)(bpy = 2,2-Bipyridine) Organometallics. 13: 2349-2356. DOI: 10.1021/Om00018A029 |
0.349 |
|
| 1994 |
Kaupp M, Schnering HGv. Dominance of Linear 2-Coordination in Mercury Chemistry: Quasirelativistic and Nonrelativistic ab Initio Pseudopotential Study of (HgX2)2 (X = F, Cl, Br, I, H) Inorganic Chemistry. 33: 2555-2564. DOI: 10.1021/Ic00090A014 |
0.371 |
|
| 1994 |
Kaupp M, Dolg M, Stoll H, Schnering HGV. Oxidation state +IV in group 12 chemistry. Ab initio study of zinc(IV), cadmium(IV), and mercury(IV) fluorides Inorganic Chemistry. 33: 2122-2131. DOI: 10.1021/Ic00088A012 |
0.319 |
|
| 1993 |
Lambert C, Kaupp M, Schleyer PvR. "Inverted" Sodium-Lithium Electronegativity: Polarity and Metalation Energies of Organic and Inorganic Alkali-Metal Compounds Organometallics. 12: 853-859. DOI: 10.1021/Om00027A039 |
0.325 |
|
| 1993 |
Kaupp M, Schleyer PvR. The peculiar coordination of barium: ab initio study of the molecular and electronic structures of the Group II dihydride dimers M2H4 (M = magnesium, calcium, strontium, barium) Journal of the American Chemical Society. 115: 11202-11208. DOI: 10.1021/Ja00077A018 |
0.351 |
|
| 1993 |
Kaupp M, Schleyer PvR. Ab initio study of structures and stabilities of substituted lead compounds. Why is inorganic lead chemistry dominated by PbII but organolead chemistry by PbIV Journal of the American Chemical Society. 115: 1061-1073. DOI: 10.1021/Ja00056A034 |
0.314 |
|
| 1993 |
Kaupp M, Schnering HGv. Gaseous Mercury(IV) Fluoride, HgF4: An Ab Initio Study Angewandte Chemie. 32: 861-863. DOI: 10.1002/Anie.199308611 |
0.318 |
|
| 1993 |
Kaupp M, Schnering HGV. Molekulares Quecksilber(IV)-fluorid, HgF4: eine ab-initio-Untersuchung† Angewandte Chemie. 105: 952-954. DOI: 10.1002/Ange.19931050639 |
0.315 |
|
| 1992 |
Kaupp M, Charkin OP, Schleyer PvR. The ions MCp2+ (M = scandium, lanthanum): significantly bent sandwich species Organometallics. 11: 2765-2767. DOI: 10.1021/Om00044A013 |
0.359 |
|
| 1992 |
Moesges G, Hampel F, Kaupp M, Schleyer PvR. Experimental and theoretical studies of alkaline-earth metal coordination : X-ray crystal structures of calcium, strontium, and barium carbazoles and ab initio model calculations Journal of the American Chemical Society. 114: 10880-10889. DOI: 10.1021/Ja00053A026 |
0.365 |
|
| 1992 |
Kaupp M, Schleyer PvR, Dolg M, Stoll H. The equilibrium structures of monomeric Group 2 and lanthanide(II) metallocenes MCp2 (M = calcium, strontium, barium, samarium, europium, ytterbium) studied by ab initio calculations Journal of the American Chemical Society. 114: 8202-8208. DOI: 10.1021/Ja00047A033 |
0.305 |
|
| 1992 |
Schleyer PvR, Kaupp M, Hampel F, Bremer M, Mislow K. Relationships in the rotational barriers of all Group 14 ethane congeners H3X-YH3 (X, Y = C, Si, Ge, Sn, Pb). Comparisons of ab initio pseudopotential and all-electron results Journal of the American Chemical Society. 114: 6791-6797. DOI: 10.1021/Ja00043A026 |
0.357 |
|
| 1992 |
Kaupp M, Schleyer PvR. The structural variations of monomeric alkaline earth MX2 compounds (M = Ca, Sr, Ba; X = Li, BeH, BH2, CH3, NH2, OH, F). An ab initio pseudopotential study Journal of the American Chemical Society. 114: 491-497. DOI: 10.1021/Ja00028A014 |
0.344 |
|
| 1992 |
Kaupp M, Schleyer PvR. Do low-coordinated Group 1-3 cations Mn+Lm (Mn+ = potassium, rubidium cesium, calcium, strontium, barium, scandium, yttrium, lanthanum; L = ammonia, water, hydrogen fluoride; m = 1-3) with a formal noble-gas electron configuration favor regular or abnormal shapes? The Journal of Physical Chemistry. 96: 7316-7323. DOI: 10.1021/J100197A032 |
0.314 |
|
| 1991 |
Kaupp M, Schleyer PvR, Stoll H, Preuss H. Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? Journal of Chemical Physics. 94: 1360-1366. DOI: 10.1063/1.459993 |
0.329 |
|
| 1991 |
Kaupp M, Stoll H, Preuss H, Kaim W, Stahl T, Van Koten G, Wissing E, Smeets WJJ, Spek AL. Theoretical and experimental study of diamagnetic and paramagnetic products from thermal and light-induced alkyl transfer between zinc or magnesium dialkyls and 1,4-diaza-1,3-butadiene substrates Journal of the American Chemical Society. 113: 5606-5618. DOI: 10.1021/Ja00015A014 |
0.38 |
|
| 1990 |
Kaupp M, Stoll H, Preuss H. Pseudopotential calculations for methyl compounds of zinc and magnesium Journal of Computational Chemistry. 11: 1029-1037. DOI: 10.1002/Jcc.540110905 |
0.349 |
|
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