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Markus Reiher - Publications

Affiliations: 
Department of Chemistry and Applied Bioscience Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland 
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248 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Tinzl M, Diedrich JV, Mittl PRE, Clémancey M, Reiher M, Proppe J, Latour JM, Hilvert D. Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. Journal of the American Chemical Society. 146: 1957-1966. PMID 38264790 DOI: 10.1021/jacs.3c09279  0.738
2023 Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, ... ... Reiher M, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182  0.439
2023 Unsleber JP, Liu H, Talirz L, Weymuth T, Mörchen M, Grofe A, Wecker D, Stein CJ, Panyala A, Peng B, Kowalski K, Troyer M, Reiher M. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of Chemical Physics. 158: 084803. PMID 36859110 DOI: 10.1063/5.0136526  0.694
2022 Bensberg M, Türtscher PL, Unsleber JP, Reiher M, Neugebauer J. Solvation Free Energies in Subsystem Density Functional Theory. Journal of Chemical Theory and Computation. 18: 723-740. PMID 34985890 DOI: 10.1021/acs.jctc.1c00864  0.566
2020 Ollitrault PJ, Baiardi A, Reiher M, Tavernelli I. Hardware efficient quantum algorithms for vibrational structure calculations. Chemical Science. 11: 6842-6855. PMID 32874524 DOI: 10.1039/D0Sc01908A  0.376
2020 Wehrli D, Génévriez M, Knecht S, Reiher M, Merkt F. Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr. I. Observation of the Mg(3p)Ar B state and determination of its structure and dynamics. The Journal of Chemical Physics. 153: 074310. PMID 32828105 DOI: 10.1063/5.0015603  0.321
2020 Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, ... ... Reiher M, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835  0.695
2020 Muolo A, Baiardi A, Feldmann R, Reiher M. Nuclear-electronic all-particle density matrix renormalization group. The Journal of Chemical Physics. 152: 204103. PMID 32486651 DOI: 10.1063/5.0007166  0.347
2020 Hedegård ED, Knecht S, Kielberg JS, Jensen HJA, Reiher M. Erratum: "Density matrix renormalization group with efficient dynamical electron correlation through range separation" [J. Chem. Phys. 142, 224108 (2015)]. Journal of Chemical Physics. 152: 159901. PMID 32321266 DOI: 10.1063/5.0008257  0.313
2020 Stein CJ, Reiher M. Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation. The Journal of Physical Chemistry. A. PMID 32186877 DOI: 10.1021/Acs.Jpca.0C02130  0.692
2020 Unsleber JP, Reiher M. The Exploration of Chemical Reaction Networks. Annual Review of Physical Chemistry. PMID 32105566 DOI: 10.1146/Annurev-Physchem-071119-040123  0.316
2020 Simm GN, Türtscher PL, Reiher M. Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling. Journal of Computational Chemistry. PMID 32027384 DOI: 10.1002/Jcc.26161  0.306
2020 Baiardi A, Reiher M. The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges. The Journal of Chemical Physics. 152: 040903. PMID 32007028 DOI: 10.1063/1.5129672  0.37
2020 Brunken C, Reiher M. Self-Parametrizing System-Focused Atomistic Models. Journal of Chemical Theory and Computation. PMID 31951701 DOI: 10.1021/Acs.Jctc.9B00855  0.318
2020 Muolo A, Reiher M. Analytically projected, rotationally symmetric, explicitly correlated Gaussian functions with one-axis-shifted centers Physical Review A. 102: 22803. DOI: 10.1103/Physreva.102.022803  0.353
2019 Freitag L, Ma Y, Baiardi A, Knecht S, Reiher M. Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method. Journal of Chemical Theory and Computation. PMID 31670947 DOI: 10.1021/Acs.Jctc.9B00969  0.317
2019 Muolo A, Mátyus E, Reiher M. H as a five-body problem described with explicitly correlated Gaussian basis sets. The Journal of Chemical Physics. 151: 154110. PMID 31640358 DOI: 10.1063/1.5121318  0.669
2019 Proppe J, Gugler S, Reiher M. Gaussian Process-Based Refinement of Dispersion Corrections. Journal of Chemical Theory and Computation. PMID 31603673 DOI: 10.1021/Acs.Jctc.9B00627  0.747
2019 Grimmel SA, Reiher M. The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms. Faraday Discussions. PMID 31528869 DOI: 10.1039/C9Fd00061E  0.318
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Reiher M, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532  0.728
2019 Muolo A, Mátyus E, Reiher M. Erratum: "Generalized elimination of the global translation from explicitly correlated Gaussian functions" [J. Chem. Phys. 148, 084112 (2018)]. The Journal of Chemical Physics. 151: 039901. PMID 31325930 DOI: 10.1063/1.5113958  0.649
2019 Husch T, Freitag L, Reiher M. Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes. Journal of Chemical Theory and Computation. PMID 31181887 DOI: 10.1021/Acs.Jctc.9B00502  0.301
2019 Stein CJ, Reiher M. autoCAS: A Program for Fully Automated Multiconfigurational Calculations. Journal of Computational Chemistry. PMID 31173388 DOI: 10.1002/jcc.25869  0.672
2019 Baiardi A, Reiher M. Large-scale quantum-dynamics with matrix product states. Journal of Chemical Theory and Computation. PMID 31067052 DOI: 10.1021/Acs.Jctc.9B00301  0.358
2019 Baiardi A, Stein CJ, Barone V, Reiher M. Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of Chemical Physics. 150: 094113. PMID 30849875 DOI: 10.1063/1.5068747  0.688
2019 Proppe J, Reiher M. Mechanism Deduction from Noisy Chemical Reaction Networks. Journal of Chemical Theory and Computation. 15: 357-370. PMID 30507200 DOI: 10.1021/Acs.Jctc.8B00310  0.756
2018 Mühlbach AH, Reiher M. Quantum system partitioning at the single-particle level. The Journal of Chemical Physics. 149: 184104. PMID 30441932 DOI: 10.1063/1.5055942  0.363
2018 Muolo A, Mátyus E, Reiher M. Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations. The Journal of Chemical Physics. 149: 184105. PMID 30441913 DOI: 10.1063/1.5050462  0.689
2018 Husch T, Reiher M. Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation. Journal of Chemical Theory and Computation. PMID 30189131 DOI: 10.1021/Acs.Jctc.8B00601  0.377
2018 Simm GN, Reiher M. Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes. Journal of Chemical Theory and Computation. PMID 30179500 DOI: 10.1021/Acs.Jctc.8B00504  0.36
2018 Crassous J, Shen C, Srebro-Hooper M, Krausbeck F, Weymuth T, López Navarrete J, Ramirez F, Nieto-Ortega B, Casado J, Reiher M, Autschbach J. Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30044521 DOI: 10.1002/Chem.201803069  0.323
2018 Weymuth T, Proppe J, Reiher M. Statistical Analysis of Semiclassical Dispersion Corrections. Journal of Chemical Theory and Computation. PMID 29613785 DOI: 10.1021/Acs.Jctc.8B00078  0.757
2018 Husch T, Freitag L, Reiher M. Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes. Journal of Chemical Theory and Computation. PMID 29595973 DOI: 10.1021/Acs.Jctc.8B00061  0.401
2018 Muolo A, Mátyus E, Reiher M. Generalized elimination of the global translation from explicitly correlated Gaussian functions. The Journal of Chemical Physics. 148: 084112. PMID 29495776 DOI: 10.1063/1.5009465  0.65
2018 Jacovella U, Stein CJ, Grütter M, Freitag L, Lauzin C, Reiher M, Merkt F. Structure and dynamics of the radical cation of ethane arising from the Jahn-Teller and pseudo-Jahn-Teller effects. Physical Chemistry Chemical Physics : Pccp. 20: 1072-1081. PMID 29238781 DOI: 10.1039/C7Cp06907C  0.313
2018 Schilling C, Altunbulak M, Knecht S, Lopes A, Whitfield JD, Christandl M, Gross D, Reiher M. Generalized Pauli constraints in small atoms Physical Review A. 97. DOI: 10.1103/Physreva.97.052503  0.325
2018 Duhamel T, Stein CJ, Martínez C, Reiher M, Muñiz K. Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation Acs Catalysis. 8: 3918-3925. DOI: 10.1021/Acscatal.8B00286  0.311
2018 Husch T, Vaucher AC, Reiher M. Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation International Journal of Quantum Chemistry. 118: e25799. DOI: 10.1002/Qua.25799  0.34
2017 Kovyrshin A, Reiher M. Self-adaptive tensor network states with multi-site correlators. The Journal of Chemical Physics. 147: 214111. PMID 29221383 DOI: 10.1063/1.5004693  0.311
2017 Gropp C, Husch T, Trapp N, Reiher M, Diederich F. Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages. Journal of the American Chemical Society. PMID 28809485 DOI: 10.1021/Jacs.7B05461  0.301
2017 Baiardi A, Stein CJ, Barone V, Reiher M. Vibrational Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. PMID 28679054 DOI: 10.1021/Acs.Jctc.7B00329  0.703
2017 Sinha SB, Shopov DY, Sharninghausen LS, Stein CJ, Mercado BQ, Balcells D, Pedersen TB, Reiher M, Brudvig GW, Crabtree RH. Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. Journal of the American Chemical Society. 139: 9672-9683. PMID 28648068 DOI: 10.1021/Jacs.7B04874  0.658
2017 Proppe J, Reiher M. Reliable estimation of prediction uncertainty for physico-chemical property models. Journal of Chemical Theory and Computation. PMID 28581746 DOI: 10.1021/Acs.Jctc.7B00235  0.766
2017 Artiukhin DG, Stein CJ, Reiher M, Neugebauer J. Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models. Photochemistry and Photobiology. 93: 815-833. PMID 28500711 DOI: 10.1111/Php.12757  0.772
2017 Muniz K, Reiher M, Stein C, Becker P, Duhamel T. Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of Csp3-H Bonds. Angewandte Chemie (International Ed. in English). PMID 28488354 DOI: 10.1002/Anie.201703611  0.654
2017 Ma Y, Knecht S, Keller S, Reiher M. Second-Order Self-Consistent-Field Density-Matrix Renormalization Group. Journal of Chemical Theory and Computation. PMID 28485978 DOI: 10.1021/Acs.Jctc.6B01118  0.34
2017 Simm GN, Proppe J, Reiher M. Error Assessment of Computational Models in Chemistry. Chimia. 71: 202-208. PMID 28446337 DOI: 10.2533/Chimia.2017.202  0.74
2017 Stein CJ, Reiher M. Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes. Chimia. 71: 170-176. PMID 28446330 DOI: 10.2533/Chimia.2017.170  0.7
2017 Krausbeck F, Sobez JG, Reiher M. Stabilization of activated fragments by shell-wise construction of an embedding environment. Journal of Computational Chemistry. PMID 28236307 DOI: 10.1002/Jcc.24749  0.327
2017 Vaucher AC, Reiher M. Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy. Journal of Chemical Theory and Computation. PMID 28207264 DOI: 10.1021/Acs.Jctc.7B00011  0.368
2017 Freitag L, Knecht S, Angeli C, Reiher M. Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. 13: 451-459. PMID 28094988 DOI: 10.1021/Acs.Jctc.6B00778  0.375
2017 Stein CJ, Reiher M. Measuring multi-configurational character by orbital entanglement Molecular Physics. 115: 2110-2119. DOI: 10.1080/00268976.2017.1288934  0.356
2017 Husch T, Seebach D, Beck AK, Reiher M. Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis Helvetica Chimica Acta. 100: e1700182. DOI: 10.1002/Hlca.201700182  0.331
2016 Krausbeck F, Autschbach J, Reiher M. Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. The Journal of Physical Chemistry. A. 120: 9740-9748. PMID 27973807 DOI: 10.1021/Acs.Jpca.6B09975  0.303
2016 Knecht S, Keller S, Autschbach J, Reiher M. A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. Journal of Chemical Theory and Computation. 12: 5881-5894. PMID 27951678 DOI: 10.1021/Acs.Jctc.6B00889  0.341
2016 Ma Y, Knecht S, Reiher M. Multiconfigurational Effects in Theoretical Resonance Raman Spectra. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27933695 DOI: 10.1002/Cphc.201601072  0.403
2016 Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, ... ... Reiher M, et al. New methods: general discussion. Faraday Discussions. PMID 27929586 DOI: 10.1039/C6Fd90075E  0.728
2016 Proppe J, Husch T, Simm GN, Reiher M. Uncertainty quantification for quantum chemical models of complex reaction networks. Faraday Discussions. 195: 497-520. PMID 27730243 DOI: 10.1039/C6Fd00144K  0.763
2016 Hedegård ED, Reiher M. Polarizable Embedding Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. 12: 4242-53. PMID 27537835 DOI: 10.1021/Acs.Jctc.6B00476  0.725
2016 Vaucher AC, Reiher M. Molecular Propensity as a Driver for Explorative Reactivity Studies. Journal of Chemical Information and Modeling. 56: 1470-8. PMID 27447367 DOI: 10.1021/Acs.Jcim.6B00264  0.41
2016 Stein CJ, von Burg V, Reiher M. The Delicate Balance of Static and Dynamic Electron Correlation. Journal of Chemical Theory and Computation. PMID 27409981 DOI: 10.1021/Acs.Jctc.6B00528  0.692
2016 Simm GN, Reiher M. Systematic Error Estimation for Chemical Reaction Energies. Journal of Chemical Theory and Computation. 12: 2762-73. PMID 27159007 DOI: 10.1021/Acs.Jctc.6B00318  0.389
2016 Knecht S, Hedegård ED, Keller S, Kovyrshin A, Ma Y, Muolo A, Stein CJ, Reiher M. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation. Chimia. 70: 244-251. PMID 27131108 DOI: 10.2533/Chimia.2016.244  0.806
2016 Stein CJ, Reiher M. Automated Selection of Active Orbital Spaces. Journal of Chemical Theory and Computation. 12: 1760-71. PMID 26959891 DOI: 10.1021/Acs.Jctc.6B00156  0.676
2016 Mühlbach AH, Vaucher AC, Reiher M. Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies. Journal of Chemical Theory and Computation. 12: 1228-35. PMID 26788887 DOI: 10.1021/Acs.Jctc.5B01156  0.334
2016 Vaucher AC, Haag MP, Reiher M. Real-time feedback from iterative electronic structure calculations. Journal of Computational Chemistry. 37: 805-12. PMID 26678030 DOI: 10.1002/Jcc.24268  0.318
2015 Keller S, Dolfi M, Troyer M, Reiher M. An efficient matrix product operator representation of the quantum chemical Hamiltonian. The Journal of Chemical Physics. 143: 244118. PMID 26723662 DOI: 10.1063/1.4939000  0.309
2015 Bergeler M, Simm GN, Proppe J, Reiher M. Heuristics-Guided Exploration of Reaction Mechanisms. Journal of Chemical Theory and Computation. 11: 5712-22. PMID 26642988 DOI: 10.1021/Acs.Jctc.5B00866  0.748
2015 Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, ... ... Reiher M, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221  0.534
2015 Vandemeulebroucke A, Aldag C, Stiebritz MT, Reiher M, Hilvert D. Kinetic consequences of introducing a proximal selenocysteine ligand into cytochrome P450cam. Biochemistry. 54: 6692-703. PMID 26460790 DOI: 10.1021/Acs.Biochem.5B00939  0.37
2015 Keller S, Boguslawski K, Janowski T, Reiher M, Pulay P. Selection of active spaces for multiconfigurational wavefunctions. The Journal of Chemical Physics. 142: 244104. PMID 26133407 DOI: 10.1063/1.4922352  0.723
2015 Bergeler M, Herrmann C, Reiher M. Mode-tracking based stationary-point optimization. Journal of Computational Chemistry. 36: 1429-38. PMID 26073318 DOI: 10.1002/Jcc.23958  0.645
2015 Hedegård ED, Knecht S, Kielberg JS, Jensen HJ, Reiher M. Density matrix renormalization group with efficient dynamical electron correlation through range separation. The Journal of Chemical Physics. 142: 224108. PMID 26071702 DOI: 10.1063/1.4922295  0.696
2015 Dresselhaus T, Neugebauer J, Knecht S, Keller S, Ma Y, Reiher M. Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)]. The Journal of Chemical Physics. 142: 189901. PMID 25978915 DOI: 10.1063/1.4921162  0.583
2015 Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Bondo Pedersen T, Lindh R, Reiher M, González L. Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry Chemical Physics : Pccp. 17: 14383-92. PMID 25767830 DOI: 10.1039/C4Cp05278A  0.386
2015 Dresselhaus T, Neugebauer J, Knecht S, Keller S, Ma Y, Reiher M. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment. The Journal of Chemical Physics. 142: 044111. PMID 25637973 DOI: 10.1063/1.4906152  0.594
2015 Simmen B, Mátyus E, Reiher M. Relativistic kinetic-balance condition for explicitly correlated basis functions Journal of Physics B: Atomic, Molecular and Optical Physics. 48: 245004. DOI: 10.1088/0953-4075/48/24/245004  0.341
2014 Weymuth T, Couzijn EP, Chen P, Reiher M. New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals. Journal of Chemical Theory and Computation. 10: 3092-103. PMID 26588280 DOI: 10.1021/Ct500248H  0.363
2014 Knecht S, Legeza Ö, Reiher M. Communication: four-component density matrix renormalization group. The Journal of Chemical Physics. 140: 041101. PMID 25669492 DOI: 10.1063/1.4862495  0.358
2014 Haag MP, Reiher M. Studying chemical reactivity in a virtual environment. Faraday Discussions. 169: 89-118. PMID 25340884 DOI: 10.1039/C4Fd00021H  0.352
2014 Simmen B, Mátyus E, Reiher M. Electric transition dipole moment in pre-Born-Oppenheimer molecular structure theory. The Journal of Chemical Physics. 141: 154105. PMID 25338879 DOI: 10.1063/1.4897632  0.694
2014 Haag MP, Vaucher AC, Bosson M, Redon S, Reiher M. Interactive chemical reactivity exploration. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3301-19. PMID 25205397 DOI: 10.1002/Cphc.201402342  0.338
2014 Keller SF, Reiher M. Determining factors for the accuracy of DMRG in chemistry. Chimia. 68: 200-3. PMID 24983596 DOI: 10.2533/Chimia.2014.200  0.362
2014 Kory MJ, Bergeler M, Reiher M, Schlüter AD. Facile synthesis and theoretical conformation analysis of a triazine-based double-decker rotor molecule with three anthracene blades. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6934-8. PMID 24737578 DOI: 10.1002/Chem.201400364  0.312
2014 Mottet M, Tecmer P, Boguslawski K, Legeza Ö, Reiher M. Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds. Physical Chemistry Chemical Physics : Pccp. 16: 8872-80. PMID 24682225 DOI: 10.1039/C4Cp00277F  0.791
2014 Tecmer P, Boguslawski K, Legeza Ö, Reiher M. Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO. Physical Chemistry Chemical Physics : Pccp. 16: 719-27. PMID 24263815 DOI: 10.1039/C3Cp53975J  0.78
2014 Weymuth T, Reiher M. Systematic dependence of transition-metal coordination energies on density-functional parametrizations International Journal of Quantum Chemistry. 115: 90-98. DOI: 10.1002/Qua.24800  0.347
2014 Weymuth T, Reiher M. Inverse quantum chemistry: Concepts and strategies for rational compound design International Journal of Quantum Chemistry. 114: 823-837. DOI: 10.1002/Qua.24687  0.301
2014 Weymuth T, Reiher M. Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts International Journal of Quantum Chemistry. 114: 838-850. DOI: 10.1002/Qua.24686  0.331
2013 Bergeler M, Stiebritz MT, Reiher M. Structure-Property Relationships of Fe S Clusters. Chempluschem. 78: 1082-1098. PMID 31986717 DOI: 10.1002/Cplu.201300186  0.312
2013 Boguslawski K, Tecmer P, Barcza G, Legeza Ö, Reiher M. Orbital Entanglement in Bond-Formation Processes. Journal of Chemical Theory and Computation. 9: 2959-73. PMID 26583979 DOI: 10.1021/Ct400247P  0.798
2013 Gubler J, Finkelmann AR, Reiher M. Theoretical 57Fe Mössbauer spectroscopy for structure elucidation of [Fe] hydrogenase active site intermediates. Inorganic Chemistry. 52: 14205-15. PMID 24328345 DOI: 10.1021/Ic4021349  0.324
2013 Peng D, Middendorf N, Weigend F, Reiher M. An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. The Journal of Chemical Physics. 138: 184105. PMID 23676027 DOI: 10.1063/1.4803693  0.416
2013 Boguslawski K, Jacob CR, Reiher M. Optimized unrestricted Kohn-Sham potentials from ab initio spin densities. The Journal of Chemical Physics. 138: 044111. PMID 23387572 DOI: 10.1063/1.4788913  0.786
2013 Weymuth T, Reiher M. Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts Mrs Proceedings. 1524. DOI: 10.1557/Opl.2012.1764  0.334
2013 Rabie M, Dahl D, Donald SMA, Reiher M, Franck C. Predictors for gases of high electrical strength Ieee Transactions On Dielectrics and Electrical Insulation. 20: 856-863. DOI: 10.1109/Tdei.2013.6518955  0.368
2013 Simmen B, Mátyus E, Reiher M. Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations Molecular Physics. 111: 2086-2092. DOI: 10.1080/00268976.2013.783938  0.343
2012 Autschbach J, Peng D, Reiher M. Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects. Journal of Chemical Theory and Computation. 8: 4239-48. PMID 26605587 DOI: 10.1021/Ct300623J  0.389
2012 Mastalerz R, Zehnder O, Reiher M, Merkt F. Spin-Orbit Coupling and Potential Energy Functions of Ar2(+) and Kr2(+) by High-Resolution Photoelectron Spectroscopy and ab Initio Quantum Chemistry. Journal of Chemical Theory and Computation. 8: 3671-85. PMID 26593012 DOI: 10.1021/Ct300078M  0.356
2012 Boguslawski K, Tecmer P, Legeza Ö, Reiher M. Entanglement Measures for Single- and Multireference Correlation Effects. The Journal of Physical Chemistry Letters. 3: 3129-35. PMID 26296018 DOI: 10.1021/Jz301319V  0.798
2012 Mátyus E, Reiher M. Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation. The Journal of Chemical Physics. 137: 024104. PMID 22803525 DOI: 10.1063/1.4731696  0.705
2012 Peng D, Reiher M. Local relativistic exact decoupling. The Journal of Chemical Physics. 136: 244108. PMID 22755566 DOI: 10.1063/1.4729788  0.362
2012 Weymuth T, Haag MP, Kiewisch K, Luber S, Schenk S, Jacob CR, Herrmann C, Neugebauer J, Reiher M. M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. Journal of Computational Chemistry. 33: 2186-98. PMID 22718519 DOI: 10.1002/Jcc.23036  0.787
2012 Boguslawski K, Marti KH, Legeza O, Reiher M. Accurate ab Initio Spin Densities. Journal of Chemical Theory and Computation. 8: 1970-1982. PMID 22707921 DOI: 10.1021/Ct300211J  0.728
2012 Simmen B, Weymuth T, Reiher M. How many chiral centers can Raman optical activity spectroscopy distinguish in a molecule? The Journal of Physical Chemistry. A. 116: 5410-9. PMID 22624703 DOI: 10.1021/Jp303428F  0.323
2012 Peng D, Reiher M. Exact decoupling of the relativistic Fock operator Theoretical Chemistry Accounts. 131: 1-20. DOI: 10.1007/S00214-011-1081-Y  0.362
2012 Haag MP, Reiher M. Real-time quantum chemistry International Journal of Quantum Chemistry. 113: 8-20. DOI: 10.1002/Qua.24336  0.326
2012 Jacob CR, Reiher M. Spin in density-functional theory International Journal of Quantum Chemistry. 112: 3661-3684. DOI: 10.1002/Qua.24309  0.657
2011 Boguslawski K, Jacob CR, Reiher M. Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes. Journal of Chemical Theory and Computation. 7: 2740-52. PMID 26605465 DOI: 10.1021/Ct1006218  0.783
2011 Bieler NS, Haag MP, Jacob CR, Reiher M. Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides. Journal of Chemical Theory and Computation. 7: 1867-81. PMID 26596448 DOI: 10.1021/Ct2001478  0.643
2011 Batista VS, Grimme S, Reiher M. Recent progress in theoretical and computational chemistry. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3043-4. PMID 22144371 DOI: 10.1002/Cphc.201100862  0.532
2011 Mátyus E, Hutter J, Müller-Herold U, Reiher M. Extracting elements of molecular structure from the all-particle wave function. The Journal of Chemical Physics. 135: 204302. PMID 22128930 DOI: 10.1063/1.3662487  0.727
2011 Boguslawski K, Marti KH, Reiher M. Construction of CASCI-type wave functions for very large active spaces. The Journal of Chemical Physics. 134: 224101. PMID 21682501 DOI: 10.1063/1.3596482  0.711
2011 Yu L, Greco C, Bruschi M, Ryde U, De Gioia L, Reiher M. Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signatures. Inorganic Chemistry. 50: 3888-900. PMID 21443182 DOI: 10.1021/Ic102039Z  0.316
2011 Weymuth T, Jacob CR, Reiher M. Identifying protein β-turns with vibrational Raman optical activity. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1165-75. PMID 21438108 DOI: 10.1002/Cphc.201001061  0.589
2011 Podewitz M, Stiebritz MT, Reiher M. An enquiry into theoretical bioinorganic chemistry: how heuristic is the character of present-day quantum chemical methods? Faraday Discussions. 148: 119-35; discussion 2. PMID 21322481 DOI: 10.1039/C004195E  0.342
2011 Marti KH, Reiher M. New electron correlation theories for transition metal chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 6750-9. PMID 21229176 DOI: 10.1039/C0Cp01883J  0.36
2011 Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Response to "comment on accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" Journal of Chemical Physics. 2011: 27102. DOI: 10.3929/Ethz-A-009754364  0.701
2011 Mátyus E, Hutter J, Müller-Herold U, Reiher M. On the emergence of molecular structure Physical Review A. 83. DOI: 10.1103/Physreva.83.052512  0.563
2011 Barcza G, Legeza Ö, Marti KH, Reiher M. Quantum-information analysis of electronic states of different molecular structures Physical Review A. 83. DOI: 10.1103/Physreva.83.012508  0.394
2011 Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Response to Comment on Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds' [J. Chem. Phys. 135, 027101 (2011)] Journal of Chemical Physics. 135. DOI: 10.1063/1.3609109  0.698
2011 Knecht S, Fux S, van Meer R, Visscher L, Reiher M, Saue T. Mössbauer spectroscopy for heavy elements: A relativistic benchmark study of mercury Theoretical Chemistry Accounts. 129: 631-650. DOI: 10.1007/S00214-011-0911-2  0.61
2011 Reiher M. Relativistic Douglas–Kroll–Hess theory Wires Computational Molecular Science. 2: 139-149. DOI: 10.1002/Wcms.67  0.382
2010 Mastalerz R, Widmark PO, Roos BO, Lindh R, Reiher M. Basis set representation of the electron density at an atomic nucleus. The Journal of Chemical Physics. 133: 144111. PMID 20949991 DOI: 10.1063/1.3491239  0.378
2010 Weymuth T, Jacob CR, Reiher M. A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structure. The Journal of Physical Chemistry. B. 114: 10649-60. PMID 20666431 DOI: 10.1021/Jp104542W  0.622
2010 Liégeois V, Jacob CR, Champagne B, Reiher M. Analysis of vibrational Raman optical activity signatures of the (TG)(N) and (GG)(N) conformations of isotactic polypropylene chains in terms of localized modes. The Journal of Physical Chemistry. A. 114: 7198-212. PMID 20540585 DOI: 10.1021/Jp102739G  0.62
2010 Stiebritz MT, Reiher M. A unifying structural and electronic concept for Hmd and [FeFe] hydrogenase active sites. Inorganic Chemistry. 49: 5818-23. PMID 20527808 DOI: 10.1021/Ic902529C  0.3
2010 Luber S, Reiher M. Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 1876-87. PMID 20486147 DOI: 10.1002/Cphc.201000121  0.62
2010 Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. The Journal of Chemical Physics. 132: 164101. PMID 20441252 DOI: 10.1063/1.3376251  0.775
2010 Luber S, Neugebauer J, Reiher M. Enhancement and de-enhancement effects in vibrational resonance Raman optical activity. The Journal of Chemical Physics. 132: 044113. PMID 20113025 DOI: 10.1063/1.3300069  0.728
2010 Luber S, Reiher M. Theoretical Raman optical activity study of the beta domain of rat metallothionein. The Journal of Physical Chemistry. B. 114: 1057-63. PMID 20014759 DOI: 10.1021/Jp909483Q  0.615
2010 Aquilante F, De Vico L, Ferré N, Ghigo G, Malmqvist PA, Neogrády P, Pedersen TB, Pitonák M, Reiher M, Roos BO, Serrano-Andrés L, Urban M, Veryazov V, Lindh R. MOLCAS 7: the next generation. Journal of Computational Chemistry. 31: 224-47. PMID 19499541 DOI: 10.1002/Jcc.21318  0.387
2010 Marti KH, Bauer B, Reiher M, Troyer M, Verstraete F. Complete-graph tensor network states: a new fermionic wave function ansatz for molecules New Journal of Physics. 12: 103008. DOI: 10.1088/1367-2630/12/10/103008  0.368
2010 Marti KH, Reiher M. DMRG control using an automated Richardson-type error protocol Molecular Physics. 108: 501-512. DOI: 10.1080/00268971003657078  0.363
2010 Liégeois V, Jacob CR, Champagne B, Reiher M. Raman optical activity study of the signatures associated to (TG) N and (GG)N conformations of isotactic polypropylene chains using mode localization method Aip Conference Proceedings. 1267: 100-101. DOI: 10.1063/1.3482264  0.547
2010 Podewitz M, Reiher M. Spin Interactions in Cluster Chemistry Advances in Inorganic Chemistry. 62: 177-230. DOI: 10.1016/S0898-8838(10)62005-3  0.335
2010 Sablon N, Mastalerz R, De Proft F, Geerlings P, Reiher M. Relativistic effects on the Fukui function Theoretical Chemistry Accounts. 127: 195-202. DOI: 10.1007/S00214-009-0722-X  0.38
2010 Malassa A, Agthe C, Görls H, Podewitz M, Yu L, Herrmann C, Reiher M, Westerhausen M. Synthesis, Structures, and Magnetic Properties ofN-Trialkylsilyl-8-amidoquinoline Complexes of Chromium, Manganese, Iron, and Cobalt as well as of Wheel-Like Hexanuclear Iron(II) and Manganese(II) Bis(8-amidoquinoline) European Journal of Inorganic Chemistry. 2010: 1777-1790. DOI: 10.1002/Ejic.200901158  0.601
2010 Krieck S, Yu L, Reiher M, Westerhausen M. Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States European Journal of Inorganic Chemistry. 2010: 197-216. DOI: 10.1002/Ejic.200900966  0.312
2009 Jacob CR, Luber S, Reiher M. Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13491-508. PMID 19908265 DOI: 10.1002/Chem.200901840  0.738
2009 Luber S, Reiher M. Intensity-carrying modes in Raman and Raman optical activity spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2049-57. PMID 19582732 DOI: 10.1002/Cphc.200900255  0.619
2009 Stiebritz MT, Reiher M. Theoretical study of dioxygen induced inhibition of [FeFe]-hydrogenase. Inorganic Chemistry. 48: 7127-40. PMID 19580299 DOI: 10.1021/Ic9002127  0.304
2009 Luber S, Reiher M. Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose. The Journal of Physical Chemistry. A. 113: 8268-77. PMID 19569707 DOI: 10.1021/Jp902828R  0.633
2009 Jacob CR, Luber S, Reiher M. Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations. The Journal of Physical Chemistry. B. 113: 6558-73. PMID 19361178 DOI: 10.1021/Jp900354G  0.739
2009 Schenk S, Kirchner B, Reiher M. A stable six-coordinate intermediate in ammonia-dinitrogen exchange at Schrock's molybdenum catalyst. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5073-82. PMID 19343768 DOI: 10.1002/Chem.200802438  0.355
2009 Jacob CR, Reiher M. Localizing normal modes in large molecules. The Journal of Chemical Physics. 130: 084106. PMID 19256596 DOI: 10.1063/1.3077690  0.625
2009 Luber S, Neugebauer J, Reiher M. Intensity tracking for theoretical infrared spectroscopy of large molecules. The Journal of Chemical Physics. 130: 064105. PMID 19222265 DOI: 10.1063/1.3069834  0.734
2009 Schenk S, Reiher M. Ligands for dinitrogen fixation at Schrock-type catalysts. Inorganic Chemistry. 48: 1638-48. PMID 19138109 DOI: 10.1021/Ic802037W  0.311
2009 Marti KH, Reiher M. Haptic quantum chemistry. Journal of Computational Chemistry. 30: 2010-20. PMID 19130501 DOI: 10.1002/Jcc.21201  0.313
2009 Kiewisch K, Luber S, Neugebauer J, Reiher M. Intensity Tracking for Vibrational Spectra of Large Molecules Chimia International Journal For Chemistry. 63: 270-274. DOI: 10.2533/Chimia.2009.270  0.627
2009 Reiher M. A Theoretical Challenge: Transition-Metal Compounds Chimia International Journal For Chemistry. 63: 140-145. DOI: 10.2533/Chimia.2009.140  0.303
2009 Luber S, Reiher M. Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose” The Journal of Physical Chemistry A. 113: 12044-12044. DOI: 10.1021/Jp9092139  0.583
2009 Luber S, Ondík IM, Reiher M. Electromagnetic fields in relativistic one-particle equations Chemical Physics. 356: 205-218. DOI: 10.1016/J.Chemphys.2008.10.021  0.613
2009 Herrmann C, Podewitz M, Reiher M. Restrained optimization of broken-symmetry determinants International Journal of Quantum Chemistry. 109: 2430-2446. DOI: 10.1002/Qua.21997  0.647
2008 Eickerling G, Reiher M. The Shell Structure of Atoms. Journal of Chemical Theory and Computation. 4: 286-96. PMID 26620660 DOI: 10.1021/Ct7002447  0.346
2008 Kiewisch K, Neugebauer J, Reiher M. Selective calculation of high-intensity vibrations in molecular resonance Raman spectra. The Journal of Chemical Physics. 129: 204103. PMID 19045848 DOI: 10.1063/1.3013351  0.607
2008 Jacob CR, Luber S, Reiher M. Calculated Raman optical activity signatures of tryptophan side chains. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2177-80. PMID 18814322 DOI: 10.1002/Cphc.200800448  0.717
2008 Zehnder O, Mastalerz R, Reiher M, Merkt F, Dressler RA. On the R-dependence of the spin-orbit coupling constant: Potential energy functions of Xe(2) (+) by high-resolution photoelectron spectroscopy and ab initio quantum chemistry. The Journal of Chemical Physics. 128: 234306. PMID 18570498 DOI: 10.1063/1.2937133  0.392
2008 Herrmann C, Neugebauer J, Reiher M. QM/MM vibrational mode tracking. Journal of Computational Chemistry. 29: 2460-70. PMID 18470972 DOI: 10.1002/Jcc.20988  0.739
2008 Schenk S, Le Guennic B, Kirchner B, Reiher M. First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand. Inorganic Chemistry. 47: 3634-50. PMID 18357978 DOI: 10.1021/Ic702083P  0.621
2008 Schlangen M, Neugebauer J, Reiher M, Schröder D, López JP, Haryono M, Heinemann FW, Grohmann A, Schwarz H. Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins. Journal of the American Chemical Society. 130: 4285-94. PMID 18327935 DOI: 10.1021/Ja075617W  0.569
2008 Kiewisch K, Eickerling G, Reiher M, Neugebauer J. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory. The Journal of Chemical Physics. 128: 044114. PMID 18247937 DOI: 10.1063/1.2822966  0.633
2008 Barone G, Mastalerz R, Reiher M, Lindh R. Nuclear quadrupole moment of 119Sn. The Journal of Physical Chemistry. A. 112: 1666-72. PMID 18229904 DOI: 10.1021/Jp710388T  0.356
2008 Luber S, Herrmann C, Reiher M. Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra. The Journal of Physical Chemistry. B. 112: 2218-32. PMID 18220381 DOI: 10.1021/Jp0756404  0.734
2008 Marti KH, Ondík IM, Moritz G, Reiher M. Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters. The Journal of Chemical Physics. 128: 014104. PMID 18190182 DOI: 10.1063/1.2805383  0.392
2008 Mastalerz R, Lindh R, Reiher M. The Douglas–Kroll–Hess electron density at an atomic nucleus Chemical Physics Letters. 465: 157-164. DOI: 10.1016/J.Cplett.2008.09.068  0.335
2008 Fux S, Kiewisch K, Jacob CR, Neugebauer J, Reiher M. Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds Chemical Physics Letters. 461: 353-359. DOI: 10.1016/J.Cplett.2008.07.038  0.646
2008 Podewitz M, Herrmann C, Malassa A, Westerhausen M, Reiher M. Spin–Spin interactions in polynuclear transition-metal complexes Chemical Physics Letters. 451: 301-308. DOI: 10.1016/J.Cplett.2007.12.011  0.644
2008 Luber S, Reiher M. Raman optical activity spectra of chiral transition metal complexes Chemical Physics. 346: 212-223. DOI: 10.1016/J.Chemphys.2008.01.046  0.641
2008 Herrmann C, Ruud K, Reiher M. Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra Chemical Physics. 343: 200-209. DOI: 10.1016/J.Chemphys.2007.06.002  0.638
2007 Eickerling G, Mastalerz R, Herz V, Scherer W, Himmel HJ, Reiher M. Relativistic Effects on the Topology of the Electron Density. Journal of Chemical Theory and Computation. 3: 2182-97. PMID 26636211 DOI: 10.1021/Ct7001573  0.389
2007 Hebben N, Himmel HJ, Eickerling G, Herrmann C, Reiher M, Herz V, Presnitz M, Scherer W. The electronic structure of the tris(ethylene) complexes [M(C2H4)3] (M=Ni, Pd, and Pt): a combined experimental and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 10078-87. PMID 17907124 DOI: 10.1002/Chem.200700885  0.634
2007 Mastalerz R, Barone G, Lindh R, Reiher M. Analytic high-order Douglas-Kroll-Hess electric field gradients. The Journal of Chemical Physics. 127: 074105. PMID 17718604 DOI: 10.1063/1.2761880  0.33
2007 Moritz G, Reiher M. Decomposition of density matrix renormalization group states into a Slater determinant basis. The Journal of Chemical Physics. 126: 244109. PMID 17614539 DOI: 10.1063/1.2741527  0.366
2007 Herrmann C, Neugebauer J, Presselt M, Uhlemann U, Schmitt M, Rau S, Popp J, Reiher M. The first photoexcitation step of ruthenium-based models for artificial photosynthesis highlighted by resonance Raman spectroscopy. The Journal of Physical Chemistry. B. 111: 6078-87. PMID 17489631 DOI: 10.1021/Jp071692H  0.751
2007 Reiher M. On the definition of local spin in relativistic and nonrelativistic quantum chemistry. Faraday Discussions. 135: 97-124; discussion 1. PMID 17328426 DOI: 10.1039/B605229K  0.361
2007 Moritz G, Reiher M. Construction of environment states in quantum-chemical density-matrix renormalization group calculations. The Journal of Chemical Physics. 124: 034103. PMID 16438563 DOI: 10.1063/1.2139998  0.385
2007 Reiher M, Neugebauer J. Comment on "gradient-based direct normal-mode analysis" [J. Chem. Phys. 122, 184106 (2005)]. The Journal of Chemical Physics. 123: 117101. PMID 16392599 DOI: 10.1063/1.2033707  0.571
2007 Ganzenmüller G, Berkaïne N, Fouqueau A, Casida ME, Reiher M. Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')]. The Journal of Chemical Physics. 122: 234321. PMID 16008455 DOI: 10.1063/1.1927081  0.35
2007 Herrmann C, Neugebauer J, Reiher M. Finding a Needle in a Haystack: Direct Determination of Vibrational Signatures in Complex Systems Cheminform. 38. DOI: 10.1039/B618769M  0.659
2007 Herrmann C, Neugebauer J, Reiher M. Finding a needle in a haystack: direct determination of vibrational signatures in complex systems New Journal of Chemistry. 31: 818. DOI: 10.1039/B618769M  0.582
2006 Roth A, Becher J, Herrmann C, Görls H, Vaughan G, Reiher M, Klemm D, Plass W. Trinuclear copper(II) complexes derived from Schiff-base ligands based on a 6-amino-6-deoxyglucopyranoside: structural and magnetic characterization. Inorganic Chemistry. 45: 10066-76. PMID 17140212 DOI: 10.1021/Ic0605064  0.624
2006 Herrmann C, Ruud K, Reiher M. Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2189-96. PMID 16941557 DOI: 10.1002/Cphc.200600391  0.644
2006 Herrmann C, Yu L, Reiher M. Spin states in polynuclear clusters: the [Fe2O2] core of the methane monooxygenase active site. Journal of Computational Chemistry. 27: 1223-39. PMID 16764020 DOI: 10.1002/Jcc.20409  0.653
2006 Adler TB, Borho N, Reiher M, Suhm MA. Chirality-induced switch in hydrogen-bond topology: Tetrameric methyl lactate clusters in the gas phase Angewandte Chemie - International Edition. 45: 3440-3445. PMID 16671143 DOI: 10.1002/Anie.200600380  0.306
2006 Dannhäuser J, Donaubauer W, Hampel F, Reiher M, Le Guennic B, Corzilius B, Dinse KP, Hirsch A. Sigma-donor and pi-acceptor stacking interactions in a trans-2-linked C60-cobalt(II) tetraphenylporphyrin diad. Angewandte Chemie (International Ed. in English). 45: 3368-72. PMID 16622889 DOI: 10.1002/Anie.200504383  0.517
2006 Wolf A, Reiher M. Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order. The Journal of Chemical Physics. 124: 64103. PMID 16483192 DOI: 10.1063/1.2161180  0.322
2006 Wolf A, Reiher M. Exact decoupling of the Dirac Hamiltonian. III. Molecular properties. The Journal of Chemical Physics. 124: 64102. PMID 16483191 DOI: 10.1063/1.2161179  0.337
2006 Reiher M, Le Guennic B, Kirchner B. Theoretical study of catalytic dinitrogen reduction under mild conditions. Inorganic Chemistry. 44: 9640-2. PMID 16363831 DOI: 10.1021/Ic0517568  0.58
2006 Le Guennic B, Kirchner B, Reiher M. Nitrogen fixation under mild ambient conditions: part I--the initial dissociation/association step at molybdenum triamidoamine complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 7448-60. PMID 16267863 DOI: 10.1002/Chem.200500935  0.612
2006 Le Guennic B, Neugebauer J, Reiher M, Autschbach J. The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 1677-86. PMID 15669075 DOI: 10.1002/chem.200400317  0.679
2006 Herrmann C, Reiher M. Direct targeting of adsorbate vibrations with mode-tracking Surface Science. 600: 1891-1900. DOI: 10.1016/J.Susc.2006.01.054  0.618
2006 Reiher M. Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry Theoretical Chemistry Accounts. 116: 241-252. DOI: 10.1007/S00214-005-0003-2  0.349
2006 Brehm G, Reiher M, Le Guennic B, Leibold M, Schindler S, Heinemann FW, Schneider S. Investigation of the low-spin to high-spin transition in a novel [Fe(pmea)(NCS)2] complex by IR and Raman spectroscopy and DFT calculations Journal of Raman Spectroscopy. 37: 108-122. DOI: 10.1002/Jrs.1437  0.321
2005 Reiher M, Liégeois V, Ruud K. Basis set and density functional dependence of vibrational Raman optical activity calculations. The Journal of Physical Chemistry. A. 109: 7567-74. PMID 16834126 DOI: 10.1021/Jp052123H  0.368
2005 Moritz G, Wolf A, Reiher M. Relativistic DMRG calculations on the curve crossing of cesium hydride. The Journal of Chemical Physics. 123: 184105. PMID 16292897 DOI: 10.1063/1.2104447  0.386
2005 Herrmann C, Neugebauer J, Gladysz JA, Reiher M. Theoretical study on the spin-state energy splittings and local spin in cationic [Re]-Cn-[Re] complexes. Inorganic Chemistry. 44: 6174-82. PMID 16124793 DOI: 10.1021/Ic050240L  0.733
2005 Kirchner B, Reiher M. Understanding the template preorganization step of an artificial arginine receptor. Journal of the American Chemical Society. 127: 8748-56. PMID 15954781 DOI: 10.1021/Ja050614+  0.342
2005 Neese F, Wolf A, Fleig T, Reiher M, Hess BA. Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. The Journal of Chemical Physics. 122: 204107. PMID 15945713 DOI: 10.1063/1.1904589  0.606
2005 Herrmann C, Reiher M, Hess BA. Comparative analysis of local spin definitions. The Journal of Chemical Physics. 122: 34102. PMID 15740187 DOI: 10.1063/1.1829050  0.729
2005 Moritz G, Hess BA, Reiher M. Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings. The Journal of Chemical Physics. 122: 024107. PMID 15638572 DOI: 10.1063/1.1824891  0.618
2005 Kirchner B, Reiher M, Hille A, Hutter J, Hess BA. Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 574-83. PMID 15551315 DOI: 10.1002/Chem.200400709  0.682
2005 Reiher M, Hirsch A. From rare gas atoms to fullerenes: spherical aromaticity studied from the point of view of atomic structure theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 5442-52. PMID 14639628 DOI: 10.1002/Chem.200304812  0.348
2005 Moritz G, Reiher M, Hess BA. Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes Theoretical Chemistry Accounts. 114: 76-83. DOI: 10.1007/S00214-005-0646-Z  0.594
2005 Le Guennic B, Neugebauer J, Reiher M, Autschbach J. The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: A theoretical investigation Chemistry - a European Journal. 11: 1677-1686. DOI: 10.1002/Chem.200400317  0.324
2004 Reiher M, Wolf A. Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order. The Journal of Chemical Physics. 121: 10945-56. PMID 15634044 DOI: 10.1063/1.1818681  0.364
2004 Reiher M, Kirchner B, Hutter J, Sellmann D, Hess BA. A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4443-53. PMID 15378622 DOI: 10.1002/Chem.200400081  0.715
2004 Bruschi M, De Gioia L, Zampella G, Reiher M, Fantucci P, Stein M. A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 9: 873-84. PMID 15365900 DOI: 10.1007/S00775-004-0588-2  0.352
2004 Sellmann D, Hille A, Heinemann FW, Moll M, Reiher M, Hess BA, Bauer W. Binding H2, N2, H-, and BH3 to transition-metal sulfur sites: synthesis and properties of [RuL(PR3)(N2Me2S2)] Complexes (L=eta2-H2, H-, BH3; R=Cy, iPr). Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4214-24. PMID 15352104 DOI: 10.1002/Chem.200400120  0.546
2004 Wolf A, Reiher M, Hess BA. Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation. The Journal of Chemical Physics. 120: 8624-31. PMID 15267790 DOI: 10.1063/1.1690757  0.613
2004 Reiher M, Wolf A. Exact decoupling of the Dirac Hamiltonian. I. General theory. The Journal of Chemical Physics. 121: 2037-47. PMID 15260757 DOI: 10.1063/1.1768160  0.314
2004 Sellmann D, Hille A, Rösler A, Heinemann FW, Moll M, Brehm G, Schneider S, Reiher M, Hess BA, Bauer W. Binding N2, N2H2, N2H4, and NH3 to transition-metal sulfur sites: modeling potential intermediates of biological N2 fixation. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 819-30. PMID 14978809 DOI: 10.1002/Chem.200305499  0.546
2004 Neugebauer J, Reiher M. Vibrational center-ligand couplings in transition metal complexes. Journal of Computational Chemistry. 25: 587-97. PMID 14735576 DOI: 10.1002/Jcc.10376  0.605
2004 Reiher M, Neugebauer J. Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations Physical Chemistry Chemical Physics. 6: 4621. DOI: 10.1039/B406134A  0.359
2004 Autschbach J, Hess BA, Johansson MP, Neugebauer J, Patzschke M, Pyykkö P, Reiher M, Sundholm D. Properties of WAu12 Physical Chemistry Chemical Physics. 6: 11-22. DOI: 10.1039/B310395A  0.618
2004 Neugebauer J, Reiher M. Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires The Journal of Physical Chemistry A. 108: 2053-2061. DOI: 10.1021/Jp036825N  0.379
2004 Reiher M, Brehm G, Schneider S. Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations The Journal of Physical Chemistry A. 108: 734-742. DOI: 10.1021/Jp0366116  0.346
2004 REIHER M, HESS BA. QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL-SULFUR MODEL COMPLEXES Advances in Inorganic Chemistry. 56: 55-100. DOI: 10.1016/S0898-8838(04)56003-8  0.571
2003 Reiher M. Theoretical study of the Fe(phen)(2)(NCS)(2) spin-crossover complex with reparametrized density functionals. Inorganic Chemistry. 41: 6928-35. PMID 12470092 DOI: 10.1021/Ic025891L  0.372
2003 Reiher M, Neugebauer J, Hess BA. Quantum Chemical Calculation of Raman Intensities for Large Molecules: The Photoisomerization of [{Fe‘S4’(PR3)}2(N2H2)] (‘S4’2−= 1,2-bis(2-Mercaptophenylthio)-Ethane(2−)) Zeitschrift FüR Physikalische Chemie. 217: 91-104. DOI: 10.1524/Zpch.217.2.91.22616  0.623
2003 Reiher M, Neugebauer J. A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes The Journal of Chemical Physics. 118: 1634-1641. DOI: 10.1063/1.1523908  0.337
2003 Leypold CF, Reiher M, Brehm G, Schmitt MO, Schneider S, Matousek P, Towrie M. Tetracycline and derivatives—assignment of IR and Raman spectra via DFT calculations Physical Chemistry Chemical Physics. 5: 1149-1157. DOI: 10.1039/B210522E  0.344
2003 Reiher M. Foundations of Chemistry. 5: 147-163. DOI: 10.1023/A:1023672816861  0.304
2003 Reiher M. Foundations of Chemistry. 5: 23-41. DOI: 10.1023/A:1021995611796  0.304
2003 Reiher M, Kirchner B. A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations The Journal of Physical Chemistry A. 107: 4141-4146. DOI: 10.1021/Jp027247Y  0.317
2003 Sellmann D, Hille A, Heinemann FW, Moll M, Rösler A, Sutter J, Brehm G, Reiher M, Hess BA, Schneider S. Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me 2S2)}2], the first dinuclear example Inorganica Chimica Acta. 348: 194-198. DOI: 10.1016/S0020-1693(03)00008-2  0.557
2002 Reiher M, Hess BA. A quantum-chemical study of dinitrogen reduction at mononuclear iron-sulfur complexes with hints to the mechanism of nitrogenase. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 5332-9. PMID 12561304 DOI: 10.1002/1521-3765(20021202)8:23<5332::Aid-Chem5332>3.0.Co;2-I  0.586
2002 Neugebauer J, Reiher M, Kind C, Hess BA. Quantum chemical calculation of vibrational spectra of large molecules--Raman and IR spectra for Buckminsterfullerene. Journal of Computational Chemistry. 23: 895-910. PMID 11984851 DOI: 10.1002/Jcc.10089  0.747
2002 Neugebauer J, Reiher M, Hinze J. Publisher’s Note: Analytical local electron-electron interaction model potentials for atoms [Phys. Rev. A66, 022717 (2002)] Physical Review A. 66. DOI: 10.1103/Physreva.66.059903  0.543
2002 Neugebauer J, Reiher M, Hinze J. Analytical local electron-electron interaction model potentials for atoms Physical Review A. 66. DOI: 10.1103/Physreva.66.022717  0.589
2002 Neugebauer J, Reiher M, Hinze J. Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials Physical Review A. 65. DOI: 10.1103/Physreva.65.032518  0.565
2002 Wolf A, Reiher M, Hess BA. The generalized Douglas-Kroll transformation Journal of Chemical Physics. 117: 9215-9226. DOI: 10.1063/1.1515314  0.576
2002 Neugebauer J, Reiher M, Hess BA. Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods Journal of Chemical Physics. 117: 8623-8633. DOI: 10.1063/1.1506919  0.623
2002 Salomon O, Reiher M, Hess BA. Assertion and validation of the performance of the B3LYP* functional for the first transition metal row and the G2 test set Journal of Chemical Physics. 117: 4729-4737. DOI: 10.1063/1.1493179  0.615
2002 Brehm G, Reiher M, Schneider S. Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2Complexes:  Results Obtained by IR and Raman Spectroscopy and DFT Calculations The Journal of Physical Chemistry A. 106: 12024-12034. DOI: 10.1021/Jp026586O  0.374
2002 Wolf A, Reiher M, Hess BA. Two-component methods and the generalised Douglas–Kroll transformation Theoretical and Computational Chemistry. 11: 622-663. DOI: 10.1016/S1380-7323(02)80037-1  0.588
2002 Reiher M, Sundermann A. Do Divalent [{HC(CR′NR′′)2}E] Compounds Contain E(I) or E(III) (E = B, Al, Ga, In)? On the Correspondence of Formal Oxidation Numbers, Lewis Structures, and Reactivity European Journal of Inorganic Chemistry. 2002: 1854-1863. DOI: 10.1002/1099-0682(200207)2002:7<1854::Aid-Ejic1854>3.0.Co;2-1  0.306
2001 Reiher M, Salomon O, Sellmann D, Hess BA. Dinuclear diazene iron and ruthenium complexes as models for studying nitrogenase activity. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 5195-202. PMID 11775693 DOI: 10.1002/1521-3765(20011203)7:23<5195::Aid-Chem5195>3.0.Co;2-3  0.559
2001 Reiher M, Kind C. Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions Journal of Physics B: Atomic, Molecular and Optical Physics. 34: 3133-3156. DOI: 10.1088/0953-4075/34/15/317  0.336
2001 Reiher M, Sellmann D, Hess BA. Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies Theoretical Chemistry Accounts. 106: 379-392. DOI: 10.1007/S002140100287  0.602
2001 Reiher M, Salomon O, Hess BA. Reparameterization of hybrid functionals based on energy differences of states of different multiplicity Theoretical Chemistry Accounts. 107: 48-55. DOI: 10.1007/S00214-001-0300-3  0.618
2000 Kind G, Reiher M, Röder J, Hess BA. A quantum chemical study on the stability of [3(n)]-allenophanes (n = 2- 4) Physical Chemistry Chemical Physics. 2: 2205-2210. DOI: 10.1039/B001068P  0.585
2000 Andrae D, Reiher M, Hinze J. A comparative study of finite nucleus models for low-lying states of few-electron high-Z atoms Chemical Physics Letters. 320: 457-468. DOI: 10.1016/S0009-2614(00)00068-3  0.574
1999 Reiher M, Hinze J. Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock and MCSCF calculations of atomic structures: I. Theoretical considerations Journal of Physics B: Atomic, Molecular and Optical Physics. 32: 5489-5505. DOI: 10.1088/0953-4075/32/23/306  0.582
1999 Schoeller WW, Sundermann A, Reiher M. Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent and Tetravalent Oxidation States† Inorganic Chemistry. 38: 29-37. DOI: 10.1021/Ic9808201  0.326
1999 Reiher M, Netz PA. Welche Bedeutung haben Theoretische Konzepte in der Chemie? Chemie in Unserer Zeit. 33: 177-185. DOI: 10.1002/Ciuz.19990330312  0.305
1999 Schoeller WW, Sundermann A, Reiher M, Rozhenko A. On the Bonding Properties of Diphosphanylmethanide Complexes with the Group-14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent Oxidation States European Journal of Inorganic Chemistry. 1999: 1155-1159. DOI: 10.1002/(Sici)1099-0682(199907)1999:7<1155::Aid-Ejic1155>3.0.Co;2-F  0.343
1998 Sundermann A, Reiher M, Schoeller WW. Isoelectronic Arduengo-Type Carbene Analogues with the Group IIIa Elements Boron, Aluminum, Gallium, and Indium European Journal of Inorganic Chemistry. 1998: 305-310. DOI: 10.1002/(Sici)1099-0682(199803)1998:3<305::Aid-Ejic305>3.0.Co;2-0  0.338
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