Publications

Main content

2017

Freitag, Leon, Stefan Knecht, Angeli Celestino, and Markus Reiher. Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group. Journal of Chemical Theory and Computation 13.2 (2017): 451-459.
Ma, Yingjin, Stefan Knecht, and Markus Reiher. Multiconfigurational Effects in Theoretical Resonance Raman Spectra. ChemPhysChem (2017)

2016

Angulo, Gonzalo, Raymond D. Astumian, Vijay Beniwal, Peter G. Bolhuis, Christoph Dellago, John Ellis, Bernd Ensing, David R. Glowacki, Sharon Hammes-Schiffer, Johannes Kästner, Tony Lelièvre, Nancy Makri, David Manolopoulos, Georg Menzl, Thomas F. Miller, Adrian Mulholland, Ewa A. Oprzeska-Zingrebe, Michele Parrinello, Eli Pollak, Jonny Proppe, Markus Reiher, Jeremy Richardson, P. Roy Chowdhury, Eduardo Sanz, Christof Schütte, Dmitry Shalashilin, Rafał Szabla, Srabani Taraphder, Ambuj Tiwari, Eric Vanden-Eijnden, Adithya Vijaykumar, and Kirill Zinovjev. New methods: General discussion. Faraday Discussions 195 (2016): 521-556.
Krausbeck, Florian, Jochen Autschbach, and Markus Reiher. Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. Journal of Physical Chemistry A 120.49 (2016): 9740-9748.
Proppe, Jonny, Tamara Husch, Gregor N. Simm, and Markus Reiher. Uncertainty quantification for quantum chemical models of complex reaction networks. Faraday Discussions 195 (2016): 497-520.
Knecht, Stefan, Sebastian Keller, Jochen Autschbach, and Markus Reiher. A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. Journal of Chemical Theory and Computation 12.12 (2016): 5881-5894.
Kovyrshin, Arseny, and Markus Reiher. Tensor network states with three-site correlators. New Journal of Physics 18 (2016): 113001.
Hedegård, Erik D., and Markus Reiher. Polarizable Embedding Density Matrix Renormalization Group. Journal of Chemical Theory and Computation 12.9 (2016): 4242-4253.
Almoukhalalati, Adel, Stefan Knecht, Hans J. A. Jensen, Kenneth G. Dyall, and Trond Saue. Electron correlation within the relativistic no-pair approximation. Journal of Chemical Physics 145.7 (2016): 074104.
Kovyrshin, Arseny, and Johannes Neugebauer. Analytical gradients for excitation energies from frozen-density embedding. Physical Chemistry, Chemical Physics 18.31 (2016): 20955-20975.
Stein, Christopher J., Vera von Burg, and Markus Reiher. The Delicate Balance of Static and Dynamic Electron Correlation. Journal of Chemical Theory and Computation 12.8 (2016): 3764-3773.
Vaucher, Alain C., and Markus Reiher. Molecular Propensity as a Driver for Explorative Reactivity Studies. Journal of Chemical Information and Modeling 56.8 (2016): 1470-1478.
Lüthi, Hans P., Stefan Heinen, Gisbert Schneider, Andreas Glöss, Martin P. Brändle, Rollin A. King, Edward Pyzer-Knapp, Fahhad H. Alharbi, and Sabre Kais. The quantum chemical search for novel materials and the issue of data processing: The InfoMol project. Journal of Computational Science 15 (2016): 65-73.
Knecht, Stefan, Erik D. Hedegård, Sebastian Keller, Arseny Kovyrshin, Yingjin Ma, Andrea Muolo, Christopher J. Stein, and Markus Reiher. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation. Chimia 70.4 (2016): 244-251.
Senjean, Bruno, Erik D. Hedegård, M.M. Alam, Stefan Knecht, and Emmanuel Fromager. Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory. Molecular Physics 114.7-8 (2016): 968-981.
Vaucher, Alain C., Moritz P. Haag, and Markus Reiher. Real-time feedback from iterative electronic structure calculations. Journal of Computational Chemistry 37.9 (2016): 805-812.
Mühlbach, Adrian H., Alain C. Vaucher, and Markus Reiher. Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies. Journal of Chemical Theory and Computation 12.3 (2016): 1228-1235.
Alam, Md. Mehboob, Stefan Knecht, and Emmanuel Fromager. Ghost-interaction correction in ensemble density-functional theory for excited states with and without range separation. Physical Review A: Atomic, Molecular, and Optical Physics and Quantum Information 94.1 (2016): 012511.
Gianetti, Thomas L., Samuel P. Annen, Gustavo Santiso-Quinones, Markus Reiher, Matthias Driess, and Hansjörg Grützmacher. Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols. Angewandte Chemie - International Edition 55.5 (2016): 1854-1858.
Hubert, Mickaël, Erik D. Hedegård, and Hans Jørgen Aa. Jensen. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules. Journal of Chemical Theory and Computation 12.5 (2016): 2203-2213.
Hubert, Mickaël, Hans Jørgen Aa. Jensen, and Erik D. Hedegård. Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory. The Journal of Physical Chemistry A 120.1 (2016): 36-43.
Keller, Sebastian, and Markus Reiher. Spin-adapted matrix product states and operators. Journal of Chemical Physics 144.13 (2016): 134101.
Keller, Sebastian. Efficient Algorithms for the Matrix Product Operator Based Density Matrix Renormalization Group in Quantum Chemistry. Diss., Zürich, ETH Zürich, 2016.
Leibold, Michael, Sandra Kisslinger, Frank W. Heinemann, Frank Hampel, Yuko Ichiyanagi, Michael Klein, Patrick Homenya, Franz Renz, Hans Toftlund, Georg Brehm, Siegfried Schneider, Markus Reiher, and Siegfried Schindler. Effect of Chelate Ring Size in Iron(II) Isothiocyanato Complexes with Tetradentate Tripyridyl-alkylamine Ligands on Spin Crossover Properties. Zeitschrift für Anorganische und Allgemeine Chemie 642.1 (2016): 85-94.
Pinto De Magalhães, Halua, Hans Peter Lüthi, and Patrick Bultinck. Exploring the role of the 3-center-4-electron bond in hypervalent λ3-iodanes using the methodology of domain averaged Fermi holes. Physical Chemistry, Chemical Physics 18.2 (2016): 846-856.
Sala, Oliver, Nico Santschi, Stefan Jungen, Hans P. Lüthi, Marcella Iannuzzi, Nicole Hauser, and Antonio Togni. S-Trifluoromethylation of Thiols by Hypervalent Iodine Reagents: A Joint Experimental and Computational Study. Chemistry: A European Journal 22.5 (2016): 1704-1713.
Simm, Gregor N., and Markus Reiher. Systematic Error Estimation for Chemical Reaction Energies. Journal of Chemical Theory and Computation 12.6 (2016): 2762-2773.
Stein, Christopher J., and Markus Reiher. Automated Selection of Active Orbital Spaces. Journal of Chemical Theory and Computation 12.4 (2016): 1760-1771.

2015

Bergeler, Maike, Gregor N. Simm, Jonny Proppe, and Markus Reiher. Heuristics-Guided Exploration of Reaction Mechanisms. Journal of Chemical Theory and Computation 11.12 (2015): 5712-5722.
Bruska, Marta K., Martin T. Stiebritz, and Markus Reiher. Binding of Reactive Oxygen Species at Fe-S Cubane Clusters. Chemistry 21.52 (2015): 19081-19089.
Keller, Sebastian, Michele Dolfi, Matthias Troyer, and Markus Reiher. An efficient matrix product operator representation of the quantum chemical Hamiltonian. Journal of Chemical Physics 143.24 (2015): 244118.
Simmen, Benjamin, Edit Mátyus, and Markus Reiher. Relativistic kinetic-balance condition for explicitly correlated basis functions. Journal of Physics. B, Atomic, Molecular and Optical Physics 48.24 (2015): 245004.
Reiher, Markus. Preface: Special issue on quantum information in chemistry. International Journal of Quantum Chemistry 115.19 (2015): 1273-1273.
Proppe, Jonny. An Extended Flory Distribution for Kinetically Controlled Step-Growth Polymerizations Perturbed by Intramolecular Reactions. Macromolecular Theory and Simulations 24.5 (2015): 500-512.
Bergeler, Maike, Carmen Herrmann, and Markus Reiher. Mode-Tracking Based Stationary-Point Optimization. Journal of Computational Chemistry 36.19 (2015): 1429-1438.
Senjean, Bruno, Stefan Knecht, Hans J.A. Jensen, and Emmanuel Fromager. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states. Physical Review. A, Atomic, Molecular and Optical Physics 92.1 (2015): 012518.
Keller, Sebastian, Katharina Boguslawski, Tomasz Janowski, Markus Reiher, and Peter Pulay. Selection of active spaces for multiconfigurational wavefunctions. The Journal of Chemical Physics 142.24 (2015): 244104.
Denis, Malika, Morten S. Nørby, Hans Jørgen Aa. Jensen, André Severo P. Gomes, Malaya K. Nayak, Stefan Knecht, and Timo Fleig. Theoretical study on ThF+, a prospective system in search of time-reversal violation. New Journal of Physics 17 (2015): 043005.
Sala, Oliver, Hans Peter Lüthi, Antonio Togni, Marcella Iannuzzi, and Jürg Hutter. Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics. Journal of Computational Chemistry 36.11 (2015): 785-794.
Shee, Avijit, Stefan Knecht, and Trond Saue. A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers. Physical Chemistry Chemical Physics 17.16 (2015): 10978-10986.
Hedegård, Erik Donovan, Jógvan Magnus Haugaard Olsen, Stefan Knecht, Jacob Kongsted, and Hans Jørgen Aagaard Jensen. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method. Journal of Chemical Physics 142.11 (2015): 114113.
Dresselhaus, Thomas, Johannes Neugebauer, Stefan Knecht, Sebastian Keller, Yingjin Ma, and Markus Reiher. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment. The Journal of Chemical Physics 142.4 (2015): 044111.
Weymuth, Thomas, and Markus Reiher. Systematic Dependence of Transition-Metal Coordination Energies on Density-Functional Parametrizations. International Journal of Quantum Chemistry 115.2 (2015): 90-98.
Andreussi, Oliviero, Stefan Knecht, Christel M. Marian, Jacob Kongsted, and Benedetta Mennucci. Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm–Dancoff Approximation. Journal of Chemical Theory and Computation 11.2 (2015): 655-666.
Bergeler, Maike. Towards Automated Quantum Chemical Explorations of Chemical Mechanisms. Diss., Zürich, ETH-Zürich, 2015.
Freitag, Leon, Stefan Knecht, Sebastian F. Keller, Mickaël G. Delcey, Francesco Aquilante, Thomas B. Pedersen, Roland Lindh, Markus Reiher, and Leticia González. Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry, Chemical Physics 17.22 (2015): 14383-14392.
Hedegård, Erik D., Stefan Knecht, Jesper Skau Kielberg, Hans Jørgen Aagaard Jensen, and Markus Reiher. Density matrix renormalization group with efficient dynamical electron correlation through range separation. Journal of Chemical Physics 142.22 (2015): 224108.
Li, Zhongshu, Xiaodan Chen, Maike Bergeler, Markus Reiher, Cheng-Yong Su, and Hansjörg Grützmacher. A stable phosphanyl phosphaketene and its reactivity. Dalton Transactions 44.14 (2015): 6431-6438.
Pinto de Magalhães, Halua. Exploring the Chemistry of λ3-Iodanes: The Role of Hypervalent Bonding. Diss., Zürich, ETH-Zürich, 2015.
Reiher, Markus, and Alexander Wolf. Relativistic Quantum Chemistry : The Fundamental Theory of Molecular Science. Weinheim: Wiley-VCH, 2015.
Sala, Oliver M. Iodanes in Condensed Phase: Quantum Chemical Investigation and Prediction of their Mechanistic Pathways. Diss., Zürich, ETH-Zürich, 2015.
Simmen, Benjamin. Developments for a Relativistic Many-1/2-Fermion Theory. Diss., Zürich, ETH-Zürich, 2015.
Vandemeulebroucke, An, Caroline Aldag, Martin T. Stiebritz, Markus Reiher, and Donald Hilvert. Kinetic consequences of introducing a proximal selenocysteine ligand into cytochrome P450cam. Biochemistry 54.44 (2015): 6692-6703.

2014

Finkelmann, Arndt R., Martin T. Stiebritz, and Markus Reiher. Activation Barriers of Oxygen Transformation at the Active Site of [FeFe] Hydrogenases. Inorganic chemistry 53.22 (2014): 11890-11902.
Finkelmann, Arndt Robert, Hans Martin Senn, and Markus Reiher. Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling. Chemical Science 5.11 (2014): 4474-4482.
Reiher, Markus. Advanced visualization and visual analytics: General discussion. Faraday discussions 169 (2014): 245-264.
Reiher, Markus. Applications and serious games: From docking to protein folding: General discussion. Faraday discussions 169 (2014): 501-519.
Reiher, Markus. Computing power revolution and new algorithms: GP-GPUs, clouds and more: General discussion. Faraday discussions 169 (2014): 379-401.
Reiher, Markus. Virtual and augmented reality immersive molecular simulations: General discussion. Faraday discussions 169 (2014): 143-166.
Haag, Moritz P., Alain C. Vaucher, Mael Bosson, Stephane Redon, and Markus Reiher. Interactive Chemical Reactivity Exploration. ChemPhysChem 15.15 (2014): 3301-3319.
Pinto de Magalhães, Halua, Hans Peter Lüthi, and Antonio Togni. Breaking Down the Reactivity of λ3-Iodanes: The Impact of Structure and Bonding on Competing Reaction Mechanisms. The journal of organic chemistry 79.17 (2014): 8374-8382.
Corminboeuf, Clémence, and Markus Reiher. Computational Chemistry in Switzerland. Chimia 68.9 (2014): 589-589.
Lüthi, Hans P., and Antonio Togni. "Why and How it Works": The Development of Hypervalent Iodine Reagents as an Illustration for the Collaboration of Chemical Synthesis with Modeling and Simulation. Chimia 68.9 (2014): 624-628.
Seebach, Dieter, Tomohiro Yoshinari, Albert K. Beck, Marc-Olivier Ebert, Alejandro Castro Álvarez, Jaume Vilarrasa, and Markus Reiher. How Small Amounts of Impurities Are Sufficient to Catalyze the Interconversion of Carbonyl Compounds and Iminium Ions, or Is There a Metathesis through 1,3-Oxazetidinium Ions?: Experiments, Speculations, and Calculations. Helvetica chimica acta 97.9 (2014): 1177-1203.
Weymuth, Thomas, Erik P.A. Couzijn, Peter Chen, and Markus Reiher. New benchmark set of transition-metal coordination reactions for the assessment of density functionals. Journal of chemical theory and computation 10.8 (2014): 3092-3103.
Weymuth, Thomas, and Markus Reiher. Inverse quantum chemistry: Concepts and strategies for rational compound design. International journal of quantum chemistry 114.13 (2014): 823-837.
Tecmer, Paweł, André S.P. Gomes, Stefan Knecht, and Lucas Visscher. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes. The journal of chemical physics 141.4 (2014): 041107.
Kory, Max J., Maike Bergeler, Markus Reiher, and A. Dieter Schlüter. Facile synthesis and theoretical conformation analysis of a triazine-based double-decker rotor molecule with three anthracene blades. Chemistry 20.23 (2014): 6934-6938.
Mottet, Matthieu, Paweł Tecmer, Katharina Boguslawski, Örs Legeza, and Markus Reiher. Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds. Physical chemistry, chemical physics 16.19 (2014): 8872-8880.
Keller, Sebastian E., and Markus Reiher. Determining Factors for the Accuracy of DMRG in Chemistry. Chimia 68.4 (2014): 200-203.
Rossi, E., S. Evangelisti, A. Lagana, A. Monari, S. Rampino, M. Verdicchio, K.K. Baldridge, G.L. Bendazzoli, S. Borini, R. Cimiraglia, C. Angeli, P. Kallay, H.P. Lüthi, K. Ruud, J. Sanchez-Marin, A. Scemama, P.G. Szalay, and A. Tajti. Code Interoperability and Standard Data Formats in Quantum Chemistry and Quantum Dynamics: The Q5/D5Cost Data Model. Journal of computational chemistry 35.8 (2014): 611-621.
Tecmer, Paweł, Katharina Boguslawski, Örs Legeza, and Markus Reiher. Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO. Physical chemistry, chemical physics 16.2 (2014): 719-727.
Aidas, Kestutis, et al., and Stefan Knecht. The Dalton quantum chemistry program system. Wiley interdisciplinary reviews 4.3 (2014): 269-284.
Boguslawski, Katharina, and Markus Reiher. Chemical Bonding in Open-Shell Transition-Metal Complexes. In The chemical bond. 2, Chemical bonding across the periodic table, 219-252. Weinheim: Wiley-VCH, 2014.
Finkelmann, Arndt R., Martin T. Stiebritz, and Markus Reiher. Inaccessibility of the μ-hydride species in [FeFe] hydrogenases. Chemical science 5.1 (2014): 215-221.
Finkelmann, Arndt R. Chemical reactivity of hydrogenases. Diss., Zürich, ETH Zürich, 2014.
Haag, Moritz P., and Markus Reiher. Studying chemical reactivity in a virtual environment. Faraday discussions 169 (2014): 89-118.
Haag, Moritz P. Theory of chemical reactivity in virtual environments. Diss., Zürich, ETH Zürich, 2014.
Knecht, Stefan, Örs Legeza, and Markus Reiher. Communication: Four-component density matrix renormalization group. The journal of chemical physics 140.4 (2014): 041101.
Manabe, Shino, Hiroko Satoh, Jürg Hutter, Hans P. Lüthi, Teodoro Laino, and Yukishige Ito. Significant Substituent Effect on the Anomerization of Pyranosides: Mechanism of Anomerization and Synthesis of a 1,2-cis Glucosamine Oligomer from the 1,2-trans Anomer. Chemistry 20.1 (2014): 124-132.
Ramsaywack, Sharwatie, Sila Karaca, Mojtaba Gholami, Adrian H. Murray, Frank Hampel, Robert McDonald, Nuran Elmaci, Hans Peter Lüthi, and Rik R. Tykwinski. Donor- and/or Acceptor-Substituted Expanded Radialenes: Theory, Synthesis, and Properties. The journal of organic chemistry 79.21 (2014): 10013-10029.
Renaud, Philippe, and Hans Peter Lüthi. Invitation to attend the 2014 Fall Meeting of the Swiss Chemical Society. Chimia 68.7-8 (2014): 532-532.
Sala, Oliver, Hans Peter Lüthi, and Antonio Togni. The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ3-iodanes): Facing the limit of the stationary quantum chemical approach. Journal of computational chemistry 35.29 (2014): 2122-2131.
Simmen, Benjamin, Edit Mátyus, and Markus Reiher. Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory. The journal of chemical physics 141.15 (2014): 154105.
Simmen, Benjamin, and Markus Reiher. Relativistic Quantum Theory of Many-Electron Systems. In Many-Electron Approaches in Physics, Chemistry and Mathematics : A Multidisciplinary View, edited by Volker Bach and Luigi Delle Site, 3-29. Cham: Springer International Publishing, 2014.
Stiebritz, Martin T. A role for Fe4S4 clusters in tRNA recognition—a theoretical study. Nucleic acids research 42.9 (2014): 5426-5435.
Weymuth, Thomas, and Markus Reiher. Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts. International Journal of Quantum Chemistry 114.13 (2014): 838-850.

2013

Varkey, Elizabeth C., Jürg Hutter, Peter A. Limacher, and Hans P. Lüthi. Impact of Donor–Acceptor Functionalization on the Properties of Linearly π-Conjugated Oligomers: Establishing Quantitative Relationships for the Substituent and Substituent Cooperative Effect Based on Quantum Chemical Calculations. The journal of organic chemistry 78.24 (2013): 12681-12689.
List, N.H., C. Curutchet, S. Knecht, B. Mennucci, and J. Kongsted. Toward reliable prediction of the energy ladder in multichromophoric systems: A benchmark study on the FMO light-harvesting complex. Journal of chemical theory and computation 9.11 (2013): 4928-4938.
Ramos-Cordoba, Eloy, Pedro Salvador, and Markus Reiher. Local Spin Analysis and Chemical Bonding. Chemistry : a European journal 19.45 (2013): 15267-15275.
Knecht, Stefan, Christel M. Marian, Jacob Kongsted, and Benedetta Mennucci. On the Photophysics of Carotenoids: A Multireference DFT Study of Peridinin. The journal of physical chemistry. B 117.44 (2013): 13808-13815.
Klopfleisch, Maurice, Raphael A. Seidel, Helmar Görls, Hannes Richter, Rainer Beckert, Wolfgang Imhof, Markus Reiher, Georg Pohnert, and Matthias Westerhausen. Total Synthesis and Detection of the Bilirubin Oxidation Product (Z)-2-(3-Ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)ethan-amide (Z-BOX A). Organic letters 15.17 (2013): 4608-4611.
Bergeler, Maike, Martin T. Stiebritz, and Markus Reiher. Structure-Property Relationships of Fe4S4 Clusters. Chempluschem 78.9 (2013): 1082-1098.
Finkelmann, Arndt R., Martin T. Stiebritz, and Markus Reiher. Electric-Field Effects on the [FeFe]-Hydrogenase Active Site. Chemical communications : ChemComm 49.73 (2013): 8099-8101.
Boguslawski, Katharina, Paweł Tecmer, Gergely Barcza, Örs Legeza, and Markus Reiher. Orbital Entanglement in Bond-Formation Processes. Journal of Chemical Theory and Computation 9.7 (2013): 2959-2973.
Langer, Jens, Villö K. Pálfi, Björn Schowtka, Helmar Görls, and Markus Reiher. Silyl group migration in a P-silylated phosphonium ylide derived from dppm: A combined experimental and theoretical study. Inorganic Chemistry Communications 32 (2013): 28-31.
Rabie, Mohamed, Dominik A. Dahl, Steven M. A. Donald, Markus Reiher, and Christian M. Franck. Predictors for Gases of High Electrical Strength. IEEE Transactions on Dielectrics and Electrical Insulation 20.3 (2013): 856-863.
Finkelmann, Arndt R., Martin T. Stiebritz, and Markus Reiher. Kinetic Modeling of Hydrogen Conversion at Fe Hydrogenase Active-Site Models. The journal of physical chemistry. B 117.17 (2013): 4806-4817.
Peng, Daoling, Nils Middendorf, Florian Weigend, and Markus Reiher. An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. The journal of chemical physics 138.18 (2013)
Seebach, Dieter, Xiaoyu Sun, Marc-Olivier Ebert, W. Bernd Schweizer, Nirupam Purkayastha, Albert K. Beck, Jörg Duschmalé, Helma Wennemers, Takasuke Mukaiyama, Meryem Benohoud, Yujiro Hayashi, and Markus Reiher. Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions: A Survey. Helvetica Chimica Acta 96.5 (2013): 799-852.
Langer, Jens, Villö K. Pálfi, Helmar Görls, Markus Reiher, and Matthias Westerhausen. Formation of a Ph2PCH(BH3)P(BH3)Ph-2 ligand via formal 1,2-borane migration. Chemical communications 49.11 (2013): 1121-1123.
Boguslawski, Katharina, Christoph R. Jacob, and Markus Reiher. Optimized unrestricted Kohn–Sham potentials from ab initio spin densities. The journal of chemical physics 138.4 (2013): 044111.
Bruska, Marta K., Martin T. Stiebritz, and Markus Reiher. Analysis of differences in oxygen sensitivity of Fe-S clusters. Dalton transactions 42.24 (2013): 8729-8735.
Bruska, Marta K. Elucidating oxygen sensitivity of iron-sulfur clusters with quantum chemical methods. Diss., Zürich, ETH-Zürich, 2013.
Dialer, Lukas O., Svetlana V. Selivanova, Carmen J. Müller, Adrienne Müller, Timo Stellfeld, Keith Graham, Ludger M. Dinkelborg, Stefanie D. Krämer, Roger Schibli, Markus Reiher, and Simon M. Ametamey. Studies toward the development of new silicon-containing building blocks for the direct 18F-labeling of peptides. Journal of medicinal chemistry 56.19 (2013): 7552-7563.
Gubler, Joël, Arndt R. Finkelmann, and Markus Reiher. Theoretical 57Fe Mössbauer Spectroscopy for Structure Elucidation of [Fe] Hydrogenase Active Site Intermediates. Inorganic chemistry : including bioinorganic chemistry 52.24 (2013): 14205-14215.
Haag, Moritz P., and Markus Reiher. Real-time quantum chemistry. International Journal of Quantum Chemistry 113.1 (2013): 8-20.
Hedegård, Erik D., Frank Heiden, Stefan Knecht, Emmanuel Fromager, and Hans Jørgen Aa. Jensen. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions. The journal of chemical physics 139 (2013): 184308.
Simmen, Benjamin, Edit Mátyus, and Markus Reiher. Elimination of the Translational Kinetic Energy Contamination in pre-Born–Oppenheimer Calculations. Molecular physics 111.14-15 (2013): 2086-2092.
Weymuth, Thomas, and Markus Reiher. Characteristic Raman Optical Activity Signatures of Protein β‑Sheets. The journal of physical chemistry. B 117.40 (2013): 11943-11953.
Weymuth, Thomas, and Markus Reiher. Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts. Paper presented at the 2012 MRS Fall Meeting & Exhibit, Boston, MA, USA, November 25-30, 2012.
Weymuth, Thomas. New concepts in inverse quantum chemistry. Diss., Zürich, ETH-Zürich, 2013.

2012

Jacob, Christoph R., and Markus Reiher. Spin in density-functional theory. International journal of quantum chemistry 112.23 (2012): 3661-3684.
Autschbach, Jochen, Daoling L. Peng, and Markus Reiher. Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects. Journal of Chemical Theory and Computation 8.11 (2012): 4239-4248.
Mastalerz, R., O. Zehnder, Markus Reiher, and Frédéric Merkt. Spin-Orbit Coupling and Potential Energy Functions of Ar-2(+) and Kr-2(+) by High-Resolution Photoelectron Spectroscopy and ab Initio Quantum Chemistry. Journal of Chemical Theory and Computation 8.10 (2012): 3671-3685.
Weymuth, Thomas, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, and Markus Reiher. MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. Journal of computational chemistry 33.27 (2012): 2186-2198.
Magalhaes, Halua Pinto de, Hans Peter Lüthi, and Antonio Togni. Reductive Eliminations from λ3-Iodanes: Understanding Selectivity and the Crucial Role of the Hypervalent Bond. Organic Letters 14.15 (2012): 3830-3833.
Simmen, Benjamin, Thomas Weymuth, and Markus Reiher. How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule ? The journal of physical chemistry. A 116.22 (2012): 5410-5419.
Matyus, Edit, and Markus Reiher. Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation. Journal of Chemical Physics 137.2 (2012): 024104.
Prins, R., Villö K. Pálfi, and Markus Reiher. Hydrogen Spillover to Nonreducible Supports. Journal of Physical Chemistry C 116.27 (2012): 14274-14283.
Boguslawski, Katharina, Konrad H. Marti, Örs Legeza, and Markus Reiher. Accurate ab Initio Spin Densities. Journal of chemical theory and computation 8.6 (2012): 1970-1982.
Peng, Daoling, and Markus Reiher. Local relativistic exact decoupling. Journal of Chemical Physics 136.24 (2012): 244108.
Stiebritz, Martin Tillmann, and Markus Reiher. Hydrogenases and oxygen. Chemical science 3.6 (2012): 1739-1751.
Boguslawski, Katharina, Pawel Tecmer, Örs Legeza, and Markus Reiher. Entanglement Measures for Single- and Multireference Correlation Effects. Journal of Physical Chemistry Letters 3.21 (2012): 3129-3135.
Boguslawski, Katharina. Dissecting the quantum chemical spin state problem: Entropy measures, matrix product states and reconstruction algorithms. Diss., Zürich, ETH, 2012.
Finkelmann Arndt R., , and Moritz P. Haag. Designing molecular functionality : Challenges for Theoretical Approaches: 47. Symposium für theoretische Chemie 2011 (STC 2011) : 21. - 25. August 2011, Campus Sursee, Schweiz. Paper presented at the 47. Symposium für theoretische Chemie 2011 (STC 2011), Sursee, Switzerland, August 21-25, 2012.
Fux, Samuel, and Markus Reiher. Electron Density in Quantum Theory. Structure and bonding 147 (2012): 99-142.
Glöß, Andreas, Martin P. Brändle, Wim Klopper, and Hans P. Lüthi. The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: A benchmark study using a newly developed infrastructure for the processing of quantum chemical data. Molecular Physics 110.19-20 (2012): 2523-2534.
Haag, Moritz P., and Arndt R. Finkelmann. 47. Symposium für Theoretische Chemie. Paper presented at the 47. Symposium für Theoretische Chemie, Sursee, Switzerland, August 21-15, 2012.
Kirchner, Barbara, and Markus Reiher. Theoretical Methods for Supramolecular Chemistry. In Analytical methods in supramolecular chemistry, edited by Christoph A. Schalley, 743-793. Weinheim: Wiley-VCH, 2012.
Magalhaes, Halua Pinto de, and Hans Peter Lüthi. 2011/12 Annual Report of the Competence Center for Computational Chemistry (C4). (2012)
Peng, Daoling, and Markus Reiher. Exact decoupling of the relativistic Fock operator. Theoretical Chemistry Accounts 131.1 (2012): 1081.
Reiher, Markus. Relativistic Douglas-Kroll-Hess theory. Wiley Interdisciplinary Reviews, Computational Molecular Science 2.1 (2012): 139-149.

2011

Batista, Victor S., Stefan Grimme, and Markus Reiher. Recent Progress in Theoretical and Computational Chemistry. ChemPhysChem 12.17 (2011): 3043-3044.
Bruska, Marta K., Martin T. Stiebritz, and Markus Reiher. Regioselectivity of H Cluster Oxidation. Journal of the American Chemical Society 133.50 (2011): 20588-20603.
Haag, Moritz P., Konrad H. Marti, and Markus Reiher. Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration. ChemPhysChem 12.17 (2011): 3204-3213.
Mátyus, Edit, Jürg Hutter, Ulrich Müller-Herold, and Markus Reiher. Extracting elements of molecular structure from the all-particle wave function. The journal of chemical physics 135.20 (2011): 204302.
Boguslawski, Katharina, Christoph R. Jacob, and Markus Reiher. Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes. Journal of chemical theory and computation 7.9 (2011): 2740-2752.
Fux, Samuel, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, and Markus Reiher. 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)]. The journal of chemical physics 135.2 (2011): 027102.
Boguslawski, Katharina, Konrad H. Marti, and Markus Reiher. Construction of CASCI-type wave functions for very large active spaces. The journal of chemical physics 134.22 (2011): 224101.
Knecht, Stefan, Samuel Fux, Robert van Meer, Lucas Visscher, Markus Reiher, and Trond Saue. Mössbauer spectroscopy for heavy elements: A relativistic benchmark study of mercury. Theoretical chemistry accounts 129.3-5 (2011): 631-650.
Bieler, Noah S., Moritz P. Haag, Christoph R. Jacob, and Markus Reiher. Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides. Journal of chemical theory and computation 7.6 (2011): 1867-1881.
Mátyus, Edit, Jürg Hutter, Ulrich Müller-Herold, and Markus Reiher. On the emergence of molecular structure. Physical review. A, Atomic, molecular and optical physics 83.5 (2011): 052512.
Weymuth, Thomas, Christoph R. Jacob, and Markus Reiher. Identifying Protein beta-Turns with Vibrational Raman Optical Activity. ChemPhysChem 12.6 (2011): 1165-1175.
Yu, Lian, Claudio Greco, Maurizio Bruschi, Ulf Ryde, Luca De Gioia, and Markus Reiher. Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures. Inorganic chemistry 50.9 (2011): 3888-3900.
Al-Shboul, Tareq M.A., Villö K. Pálfi, Lian Yu, Robert Kretschmer, Katja Wimmer, Reinald Fischer, Helmar Goerls, Markus Reiher, and Matthias Westerhausen. Catalytic synthesis of vinylphosphanes via calcium-mediated intermolecular hydrophosphanylation of alkynes and butadiynes. Journal of organometallic chemistry 696.1 (2011): 216-227.
Barcza, Gergely, Örs Legeza, Konrad H. Marti, and Markus Reiher. Quantum-information analysis of electronic states of different molecular structures. Physical review. A, Atomic, molecular and optical physics 83.1 (2011): 012508.
Fux, Samuel. Electron density in quantum chemistry. Diss., Zürich, ETH, 2011.
Haag, Moritz P., and Arndt R. Finkelmann. 47th Symposium on Theoretical Chemistry 2011 (STC 2011): Conference Report. Chimia 65.12 (2011): 970-972.
Marti, Konrad H., and Markus Reiher. New electron correlation theories for transition metal chemistry. Physical chemistry, chemical physics 13.15 (2011): 6750-6759.
Mastalerz, Remigius, and Markus Reiher. Relativistic Electronic Structure Theory for Molecular Spectroscopy. In Handbook of high-resolution spectroscopy. Vol. 1, Fundamentals and theory, 405-442. Hoboken, N.J.: Wiley, 2011.
Podewitz, Maren, Martin T. Stiebritz, and Markus Reiher. An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods? Faraday discussions 148 (2011): 119-135.
Podewitz, Maren, Thomas Weymuth, and Markus Reiher. Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster. In Modeling of molecular properties, 139-163. Weinheim: Wiley-VCH, 2011.
Reiher, Markus. Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry. Faraday discussions 148 (2011): 227-228.
Reiher, Markus. Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry. Faraday discussions 148 (2011): 207-214.
Stiebritz, Martin T., Arndt R. Finkelmann, and Markus Reiher. Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase. European journal of inorganic chemistry 7 (2011): 1163-1171.

2010

Marti, Konrad H., Bela Bauer, Markus Reiher, Matthias Troyer, and Frank Verstraete. Complete-graph tensor network states: A new fermionic wave function ansatz for molecules. New Journal of Physics 12 (2010): 103008.
Podewitz, Maren, Jacco D. van Beek, Michael Wörle, Timo Ott, Daniel Stein, Heinz Rüegger, Beat H. Meier, Markus Reiher, and Hansjörg Grützmacher. Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules. Angewandte Chemie 122.41 (2010): 7627-7631.
Weymuth, Thomas, Christoph R. Jacob, and Markus Reiher. A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure. The journal of physical chemistry. B 114.32 (2010): 10649-10660.
Stiebritz, Martin T., and Markus Reiher. A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites. Inorganic chemistry 49.13 (2010): 5818-5823.
Liégeois, Vincent, Christoph R. Jacob, Benoît Champagne, and Markus Reiher. 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 114.26 (2010): 7198-7212.
Luber, Sandra, and Markus Reiher. Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes. ChemPhysChem 11.9 (2010): 1876-1887.
Malassa, Astrid, Christine Agthe, Helmar Görls, Maren Podewitz, Lian Yu, Carmen Herrmann, Markus Reiher, and Matthias Westerhausen. Synthesis, Structures, and Magnetic Properties of N-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 12 (2010): 1777-1790.
Aquilante, Francesco, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-Ake Malmqvist, Pavel Neogrády, Thomas B. Pedersen, Michal Pitonák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov, and Roland Lindh. Software News and Update MOLCAS 7: The Next Generation. Journal of computational chemistry 31.1 (2010): 224-247.
Beyhan, S. Maya, Andreas W. Götz, Christoph R. Jacob, and Lucas Visscher. The weak covalent bond in NgAuF (Ng = Ar, Kr, Xe): A challenge for subsystem density functional theory. The journal of chemical physics 132.4 (2010): 044114.
Fux, Samuel, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, and Markus Reiher. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. The journal of chemical physics 132.16 (2010): 164101.
Kiewisch, Karin. A Quantum-Chemical Magnifying Glass for Chromophores in Proteins. Diss., Zürich, ETH, 2010.
Krieck, Sven, Lian Yu, Markus Reiher, and Matthias Westerhausen. Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States. European journal of inorganic chemistry 2010.2 (2010): 197-216.
Luber, Sandra, Johannes Neugebauer, and Markus Reiher. Enhancement and de-enhancement effects in vibrational resonance Raman optical activity. The journal of chemical physics 132.4 (2010): 044113.
Luber, Sandra, and Markus Reiher. Theoretical Raman optical activity study of the beta domain of rat metallothionein. The journal of physical chemistry. B 114.2 (2010): 1057-1063.
Marti, Konrad H., and Markus Reiher. DMRG control using an automated Richardson-type error protocol. Molecular physics : an international journal at the interface between chemistry and physics 108.3-4 (2010): 501-512.
Marti, Konrad H. New electron correlation theories and haptic exploration of molecular systems. Diss., Zürich, ETH, 2010.
Marti, Konrad Heinrich, and Markus Reiher. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry. Zeitschrift für physikalische Chemie : international journal of research in physical chemistry and chemical physics 224.3-4 (2010): 583-599.
Mastalerz, Remigius, Per-Olof Widmark, Björn Olof Roos, Roland Lindh, and Markus Reiher. Basis set representation of the electron density at an atomic nucleus. The journal of chemical physics 133.14 (2010): 144111.
Podewitz, Maren, and Markus Reiher. Spin Interactions in Cluster Chemistry. Advances in Inorganic Chemistry 62 (2010): 177-230.
Podewitz, Maren, Jacco D. van Beek, Michael Woerle, Timo Ott, Daniel Stein, Heinz Rueegger, Beat H. Meier, Markus Reiher, and Hansjörg Grützmacher. Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules. Angewandte Chemie - International Edition 49.41 (2010): 7465-7469.
Podewitz, Maren. Structure determining interactions in polynuclear metal clusters. Diss., Zürich, ETH Zürich, 2010.
Sablon, Nick, Remigius Mastalerz, Frank De Proft, Paul Geerlings, and Markus Reiher. Relativistic effects on the Fukui function. Theoretical chemistry accounts 127.3 (2010): 195-202.
Schmierer, T., S. Laimgruber, K. Haiser, K. Kiewisch, J. Neugebauer, and P. Gilch. Femtosecond spectroscopy on the photochemistry of ortho-nitrotoluene. Physical chemistry chemical physics 12.48 (2010): 15653-15664.
Stiebritz, Martin T., and Markus Reiher. Corrections to Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase. Inorganic chemistry 49.18 (2010): 8645-8645.

2009

Marti, Konrad H., and Markus Reiher. Haptic quantum chemistry. Journal of computational chemistry : organic - inorganic - physical - biological 30.13 (2009): 2010-2020.
Herrmann, Carmen, Maren Podewitz, and Markus Reiher. Restrained optimization of broken-symmetry determinants. International journal of quantum chemistry 109.11 (2009): 2430-2446.
Krieck, Sven, Helmar Görls, Lian Yu, Markus Reiher, and Matthias Westerhausen. Stable Inverse Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures of [(thf)(2)Mg(Br)-C6H2-2,4,6-Ph-3] and [(thf)(3)Ca{mu-C6H3-1,3,5-Ph-3}Ca(thf)(3)]. Journal of the American Chemical Society 131.8 (2009): 2977-2985.
Luber, Sandra, Irina Malkin Ondík, and Markus Reiher. Electromagnetic fields in relativistic one-particle equations. Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and a physical nature 356.1-3 (2009): 205-218.
Schenk, Stephan, and Markus Reiher. Ligands for Dinitrogen Fixation at Schrock-Type Catalysts. Inorganic chemistry 48.4 (2009): 1638-1648.
Aquilante, Francesco, Luca de Vico, Nicolas Ferré, Giovanni Ghigo, Per-Ake Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitonak, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov, and Roland Lindh. MOLCAS 7: The Next Generation. Journal of computational chemistry : organic - inorganic - physical - biological 31.1 (2009): 224-247.
Höhne, Aileen, Lian Yu, Linjing Mu, Markus Reiher, Ulrike Voigtmann, Ulrich Klar, Keith Graham, P. August Schubiger, and Simon M. Ametamey. Organofluorosilanes as model compounds for 18F-labeled Silicon-based PET tracers and their hydrolytic stability: Experimental data and theoretical calculations (PET = Positron Emission Tomography). Chemistry 15.15 (2009): 3736-3743.
Jacob, Christoph R., Sandra Luber, and Markus Reiher. Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations. The journal of physical chemistry. B 113.18 (2009): 6558-6573.
Jacob, Christoph R., Sandra Luber, and Markus Reiher. Understanding the signatures of secondary-structure elements in proteins via Raman optical activity spectroscopy. Chemistry 15.48 (2009): 13491-13508.
Jacob, Christoph R., and Markus Reiher. Localizing normal modes in large molecules. The journal of chemical physics 130.8 (2009): 084106.
Kiewisch, Karin, Sandra Luber, Johannes Neugebauer, and Markus Reiher. Intensity Tracking for Vibrational Spectra of Large Molecules. Chimia : Internationale Zeitschrift für Chemie und offizielles Publikationsorgan der Schweizerischen Chemischen Gesellschaft (SCG) und ihrer Divisionen : international journal for chemistry and official membership journal of the Swiss Chemical Society (SCS 63.5 (2009): 270-274.
Luber, Sandra, Johannes Neugebauer, and Markus Reiher. Intensity tracking for theoretical infrared spectroscopy of large molecules. The journal of chemical physics 130.6 (2009): 064105.
Luber, Sandra, and Markus Reiher. Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose. The journal of physical chemistry. A 113.29 (2009): 8268-8277.
Luber, Sandra, and Markus Reiher. Intensity-carrying modes in Raman and Raman optical activity spectroscopy. ChemPhysChem 10.12 (2009): 2049-2057.
Luber, Sandra E. Methodological advances in theoretical spectroscopy for bio and inorganic molecules. Diss., Zürich, ETH, 2009.
Mastalerz, Remigius. Methodological advances in relativistic quantum chemistry. Diss., Zürich, ​ETH-Zürich, 2009.
Neugebauer, Johannes. Chromophore-specific theoretical spectroscopy: a local perspective on complex systems. Habil, Zürich, ETH Zürich, Departement Chemie und Angewandte Biowissenschaften, 2009.
Olbert, Dirk, Alexander Kalisch, Helmar Görls, Irina Malkin Ondik, Markus Reiher, and Matthias Westerhausen. Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[N-(diphenylphosphanyl)(2-pyridylmethyl)amide]. Zeitschrift für anorganische und allgemeine Chemie 635.3 (2009): 462-470.
Reiher, Markus, and Alexander Wolf. Relativistic quantum chemistry: The fundamental theory of molecular science. Weinheim: Wiley-VCH, 2009.
Reiher, Markus. A Theoretical Challenge: Transition-Metal Compounds. Chimia 63.3 (2009): 140-145.
Reiher, Markus. Milde Stickstofffixierung: Was sagt die Theorie? Nachrichten aus der Chemie : Zeitschrift der Gesellschaft Deutscher Chemiker 57.11 (2009): 1093-1096.
Schenk, Stephan, Barbara Kirchner, and Markus Reiher. A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst. Chemistry : a European journal 15.20 (2009): 5073-5082.
Stiebritz, Martin T., and Markus Reiher. Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase. Inorganic chemistry 48.15 (2009): 7127-7140.
Yu, Lian. Quantum chemical studies of metal-metal interactions. Diss., Zürich, ETH, 2009.

2008

Schenk, Stephan, Boris Le Guennic, Barbara Kirchner, and Markus Reiher. First-principles investigation of the schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand. Inorganic chemistry 47.9 (2008): 3634-3650.
Barone, Giampaolo, Remigius Mastalerz, Markus Reiher, and Roland Lindh. Nuclear quadrupole moment of Sn-119. The journal of physical chemistry. A 112.7 (2008): 1666-1672.
Betz, Alexander, Lian Yu, Markus Reiher, Annie-Claude Gaumont, Paul-Alain Jaffres, and Mihaela Gulea. (N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazoline) ligands: A theoretical and experimental study. Journal of organometallic chemistry 693.15 (2008): 2499-2508.
Eickerling, Georg, and Markus Reiher. The shell structure of atoms. Journal of chemical theory and computation 4.2 (2008): 286-296.
Fux, Samuel, Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer, and Markus Reiher. Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds. Chemical physics letters 461.4-6 (2008): 353-359.
Harmer, Jeffrey, Cinzia Finazzo, Rafal Piskorski, Sieglinde Ebner, Evert C. Duin, Meike Goenrich, Rudolf K. Thauer, Markus Reiher, Arthur Schweiger, Dariush Hinderberger, and Bernhard Jaun. A nickel hydride complex in the active site of methyl-coenzyme M reductase: Implications for the catalytic cycle. Journal of the American Chemical Society 130.33 (2008): 10907-10920.
Herrmann, Carmen, Johannes Neugebauer, and Markus Reiher. QM/MM Vibrational Mode Tracking. Journal of computational chemistry : organic - inorganic - physical - biological 29.14 (2008): 2460-2470.
Herrmann, Carmen, Kenneth Ruud, and Markus Reiher. Importance of Backbone Angles versus Amino Acid Configurations in Peptide Vibrational Raman Optical Activity Spectra. Chemical physics 343.2-3 (2008): 200-209.
Hinderberger, Dariush, Sieglinde Ebner, Stefan Mayr, Bernhard Jaun, Markus Reiher, Meike Goenrich, Rudolf K. Thauer, and Jeffrey Harmer. Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase. JBIC 13.8 (2008): 1275-1289.
Jacob, Christoph R., Sandra Luber, and Markus Reiher. Calculated Raman optical activity signatures of tryptophan side chains. ChemPhysChem 9.15 (2008): 2177-2180.
Kiewisch, Karin, Georg Eickerling, Markus Reiher, and Johannes Neugebauer. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory. The journal of chemical physics 128.4 (2008): 044114-1-044114-15.
Kiewisch, Karin, Johannes Neugebauer, and Markus Reiher. Selective calculation of high-intensity vibrations in molecular resonance Raman spectra. The journal of chemical physics 129.20 (2008): 204103-1-204103-12.
Komorovský, Stanislav, Michal Repiský, Olga L. Malkina, Vladimir G. Malkin, Irina Malkin Ondík, and Martin Kaupp. 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. Journal of Chemical Physics 128.10 (2008): 104101-1-104101-15.
Luber, Sandra, Carmen Herrmann, and Markus Reiher. Relevance of the electric-dipole-electric-quadrupole contribution to Raman optical activity spectra. The journal of physical chemistry. B 112.7 (2008): 2218-2232.
Luber, Sandra, and Markus Reiher. Raman optical activity spectra of chiral transition metal complexes. Chemical physics 346.1-3 (2008): 212-223.
Marti, Konrad H., Irina Malkin Ondik, Gerrit Moritz, and Markus Reiher. Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters. The journal of chemical physics 128.1 (2008): 014104-014104.
Mastalerz Remigius, , Lindh Roland, and Markus Reiher. The Douglas-Kroll-Hess electron density at an atomic nucleus. Chemical physics letters 465.1-3 (2008): 157-164.
Notni, Johannes, Stephan Schenk, Helmar Goerls, Hergen Breitzke, and Ernst Anders. Formation of a unique zinc carbamate by CO2 fixation: Implications for the reactivity of tetra-azamacrocycle ligated Zn(II) complexes. Inorganic chemistry 47.4 (2008): 1382-1390.
Podewitz, Maren, Carmen Herrmann, Astrid Malassa, Matthias Westerhausen, and Markus Reiher. Spin-Spin interactions in polynuclear transition-metal complexes. Chemical physics letters 451.4-6 (2008): 301-308.
Reiher, Markus. Important for the definition of terminology in computational chemistry. Angewandte Chemie. International edition 47.38 (2008): 7171-7171.
Schlangen, Maria, Johannes Neugebauer, Markus Reiher, Detlef Schroeder, Jesus Pitarch Lopez, Marco Haryono, Frank W. Heinemann, Andreas Grohmann, and Helmut Schwarz. 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 130.13 (2008): 4285-4294.
Zehnder, O., R. Mastalerz, Markus Reiher, Frédéric Merkt, and R. A. Dressler. 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 128.23 (2008): 234306.

2007

Hebben, Nicole, Hans-Jörg Himmel, Georg Eickerling, Carmen Herrmann, Markus Reiher, Verena Herz, Manuel Presnitz, and Wolfgang Scherer. The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study. Chemistry 13.36 (2007): 10078-10087.
Atomistic approaches in modern biology: From quantum chemistry to molecular simulations. Berlin: Springer, 2007.
Eickerling, Georg, Remigius Mastalerz, Verena Herz, Wolfgang Scherer, Hans-Jörg Himmel, and Markus Reiher. Relativistic effects on the topology of the electron density. Journal of chemical theory and computation 3.6 (2007): 2182-2197.
Fischer, Reinald, Martin Gärtner, Helmar Görls, Lian Yu, Markus Reiher, and Matthias Westerhausen. THF solvates of extremely soluble bis(2,4,6-trimethylphenyl)calcium and tris(2,6-dimethoxyphenyl)-dicalcium iodide. Angewandte Chemie. International edition 46.10 (2007): 1618-1623.
Fischer, Reinald, Martin Gärtner, Helmar Görls, Lian Yu, Markus Reiher, and Matthias Westerhausen. THF-Komplexe von extrem löslichem Bis(2,4,6-trimethylphenyl)calcium und Tris(2,6-dimethoxyphenyl)dicalciumiodid. Angewandte Chemie 119.10 (2007): 1642-1647.
Herrmann, Carmen, Johannes Neugebauer, Martin Presselt, Ute Uhlemann, Michael Schmitt, Sven Rau, Jürgen Popp, and Markus Reiher. The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy. The journal of physical chemistry. B 111.21 (2007): 6078-6087.
Herrmann, Carmen, Johannes Neugebauer, and Markus Reiher. Finding a needle in a haystack: direct determination of vibrational signatures in complex systems. New journal of chemistry 31.6 (2007): 818-831.
Herrmann, Carmen, and Markus Reiher. First-Principles Approach to Vibrational Spectroscopy of Biomolecules. In Atomistic approaches in modern biology : from quantum chemistry to molecular simulations, edited by Markus Reiher, 85-132. Berlin: Springer, 2007.
Kirchner, Barbara, and Markus Reiher. Theoretical Methods for Supramolecular Chemistry. In Analytical Methods in Supramolecular Chemistry, edited by Christoph A. Schalley, 419-471. Weinheim: Wiley-VCH, 2007.
Mastalerz, Remigius, Giampaolo Barone, Roland Lindh, and Markus Reiher. Analytic high-order Douglas-Kroll-Hess electric field gradients. The Journal of Chemical Physics 127.7 (2007): 074105.
Moritz, Gerrit, and Markus Reiher. Decomposition of density matrix renormalization group states into a Slater determinant basis. The journal of chemical physics 126.24 (2007): 244109.
Moritz, Gerrit. On a New Solution to the Electron Correlation Problem in Quantum Chemistry: The Density Matrix Renormalization Group Algorithm. Diss., Zürich, ETH, 2007.
Neugebauer, Johannes. Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory. The journal of chemical physics 126.13 (2007): 134116.
Neugebauer, Johannes. Induced chirality in achiral media: How theory unravels mysterious solvent effects. Angewandte Chemie. International edition 46.41 (2007): 7738-7740.
Neugebauer, Johannes. Induzierte Chiralität in achiralen Lösungsmitteln: Mysteriöse Solvenseffekte, aufgeklärt mit theoretischen Methoden. Angewandte Chemie 119.41 (2007): 7884-7786.
Notni, Johannes, Stephan Schenk, Gabi Protoschill-Krebs, Jürgen Kesselmeier, and Ernst Anders. The missing link in COS metabolism: A model study on the reactivation of carbonic anhydrase from its hydrosulfide analogue. ChemBioChem 8.5 (2007): 530-536.
Olbert, Dirk, Alexander Kalisch, Nicole Herzer, Helmar Görls, Peter Mayer, Lian Yu, Markus Reiher, and Matthias Westerhausen. Syntheses of N-(Diphenylphosphanyl)-2-pyridylmethylamine and Its Use as a Ligand in Magnesium and Zinc Complexes. Zeitschrift für anorganische und allgemeine Chemie 633.5-6 (2007): 893-902.
Reiher, Markus, and Alexander Wolf. Regular no-pair Dirac operators: Numerical study of the convergence of high-order Douglas–Kroll–Hess transformations. Physics letters. A 360.4-5 (2007): 603-607.
Reiher, Markus. Chemical Concepts from Quantum mechanics - General Discussion. Faraday discussions 135 (2007): 145-149.
Reiher, Markus. On the definition of local spin in relativistic and nonrelativistic quantum chemistry. Paper presented at the General Meeting on Chemical Concepts from Quantum Mechanics, Manchester, England, September 4-6, 2006.
Reiher, Markus. Von der Natur lernen: Theorie der Stickstoff-Fixierung unter milden Bedingungen. Vierteljahrsschrift der Naturforschenden Gesellschaft in Zürich 152.3 (2007): 55-62.
Westerhausen, Matthias, Martin Gärtner, Reinald Fischer, Jens Langer, Lian Yu, and Markus Reiher. Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Compounds. Chemistry 13.22 (2007): 6292-6306.
Yang, Na, Markus Reiher, Mi Wang, Jeffrey Harmer, and Evert C. Duin. Formation of a Nickel−Methyl Species in Methyl-Coenzyme M Reductase, an Enzyme Catalyzing Methane Formation. Journal of the American Chemical Society 129.36 (2007): 11028-11029.

2006

Roth, Arne, Jana Becher, Carmen Herrmann, Helmar Görls, Gavin Vaughan, Markus Reiher, Dieter Klemm, and Winfried Plass. Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands Based on a 6-Amino-6-deoxyglucopyranoside: Structural and Magnetic Characterization. Inorganic chemistry 45.25 (2006): 10066-10076.
Herrmann, Carmen, Kenneth Ruud, and Markus Reiher. Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine: A theoretical study of helical deca-alanine. ChemPhysChem 7.10 (2006): 2189-2196.
Himmel, Hans-Jörg, and Markus Reiher. Intrinsische Stickstoff-Aktivierung an “nackten” Metallatomen. Angewandte Chemie 118.38 (2006): 6412-6437.
Herrmann, Carmen, Lian Yu, and Markus Reiher. Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. Journal of computational chemistry 27.12 (2006): 1223-1239.
Himmel, Hans-Jörg, and Markus Reiher. Intrinsic Dinitrogen Activation at Bare Metal Atoms. Angewandte Chemie. International edition in English 45.38 (2006): 6264-6288.
Reiher, Markus. Douglas–Kroll–Hess Theory: A relativistic electrons-only theory for chemistry. Theoretical chemistry accounts 116.1-3 (2006): 241-252.
Neugebauer, Johannes, Oleg Gritsenko, and Evert Jan Baerends. Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory. The journal of chemical physics 124.21 (2006): 214102.
Dannhäuser, Jörg, Wolfgang Donaubauer, Frank Hampel, Markus Reiher, Boris Le Guennic, Björn Corzilius, Klaus-Peter Dinse, and Andreas Hirsch. σ-Donor- und π-Acceptor-Stapelwechselwirkungen in einer trans-2-verbrückten C60-Cobalt(II)-tetraphenylporphyrin-Diade. Angewandte Chemie 118.20 (2006): 3446-3450.
Dannhauser, Jörg, Wolfgang Donaubauer, Frank Hampel, Markus Reiher, Boris Le Guennic, Björn Corzilius, Klaus-Peter Dinse, and Andreas Hirsch. σ-Donor and π-Acceptor Stacking Interactions in a trans-2-Linked C60–Cobalt(II) Tetraphenylporphyrin Diad. Angewandte Chemie. International edition in English 45.20 (2006): 3368-3372.
Herrmann, Carmen, and Markus Reiher. Direct targeting of adsorbate vibrations with mode-tracking. Surface science 600.9 (2006): 1891-1900.
Wolf, Alexander, and Markus Reiher. 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 124.6 (2006): 064103.
Wolf, Alexander, and Markus Reiher. Exact decoupling of the Dirac Hamiltonian: III. Molecular properties. The Journal of Chemical Physics 124.6 (2006): 064102.
Adler, Thomas B., Nicole Borho, Markus Reiher, and Martin A. Suhm. Chirality-Induced Switch in Hydrogen-Bond Topology. Tetrameric Methyl Lactate Clusters in the Gas Phase. Angewandte Chemie 118.21 (2006): 3518-3523.
Adler, Thomas B., Nicole Borho, Markus Reiher, and Martin A. Suhm. Chirality-Induced Switch in Hydrogen-Bond. Tetrameric Methyl Lactate Clusters in the Gas Phase. Angewandte Chemie - International Edition 45.21 (2006): 3440-3445.
Brehm, Georg, Markus Reiher, Boris Le Guennic, Michael Leibold, Siegfried Schindler, Frank W. Heinemann, and Siegfried Schneider. 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 37.1-3 (2006): 108-122.
Herrmann, Carmen, Johannes Neugebauer, and Markus Reiher. Finding a Needle in a Haystack: Smart Calculation of Characteristic Vibrations in Large Molecules. CSE - Computational Science and Engineering, ETH Zurich, Annual Report 2005/2006 (2006): 22-46.
Herrmann, Carmen, Johannes Neugebauer, and Markus Reiher. Frontiers in the First-Principles Raman Spectroscopy. C4 Annual Report 2006 2006 (2006)
Herrmann, Carmen. Projection techniques for complexity reduction and information extraction in correlated quantum systems. Diss., Zürich, ETH, 2006.
Jacob, Christoph R., Johannes Neugebauer, Lasse Jensen, and Lucas Visscher. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties. Physical chemistry, chemical physics 8.20 (2006): 2349-2359.
Moritz, Gerrit, and Markus Reiher. Construction of environment states in quantum-chemical density-matrix renormalization group calculations. Journal of chemical physics 124.3 (2006): 034103.
Neugebauer, Johannes, and Evert J. Baerends. Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism. The journal of physical chemistry A 110 (2006): 8786-8796.
Reiher, Markus, Alexander Wolf, and Bernd Arthur Hess. Relativistic quantum chemistry: From quantum electrodynamics to quasi-relativistic methods. In Handbook of theoretical and computational nanotechnology, edited by Michael Rieth and Wolfram Schommers, 401-444. Stevenson Ranch, CA: American Scientific Publishers, 2006.
Reiher, Markus. On the calculation of properties in the Douglas-Kroll-Hess framework. Paper presented at the International Conference on Computational Methods in Science and Engineering, Chania, Crete, Greece, October 27 - November 1, 2006.

2005

Jeong, Kyung S., Sun Y. Kim, Ueon-Sang Shin, Michael Kogej, Nguyen T. M. Hai, Peter Broekmann, Nakcheol Jeong, Barbara Kirchner, Markus Reiher, and Christoph A. Schalley. Synthesis of Chiral Self-Assembling Rhombs and Their Characterization in Solution, in the Gas Phase, and at the Liquid−Solid Interface. Journal of the American Chemical Society 127.50 (2005): 17672-17685.
Le Guennic, Boris, Barbara Kirchner, and Markus Reiher. Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes. Chemistry : A European Journal 11.24 (2005): 7448-7460.
Herrmann, Carmen, Johannes Neugebauer, John A. Gladysz, and Markus Reiher. Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes. Inorganic Chemistry 44.18 (2005): 6174-6182.
Moritz, Gerrit, Markus Reiher, and Bernd A. Hess. Analysis of spin states, spin barriers, and trans -effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes. Theoretical Chemistry Accounts 114.1-3 (2005): 76-83.
Reiher, Markus. Reviews in Computational Chemistry, Volume 20. ChemPhysChem 6.7 (2005): 1420-1421.
Ganzenmüller, Georg, Nabil Berkaine, Antony Fouqueau, Mark E. Casida, and Markus Reiher. Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]. The Journal of Chemical Physics 122.23 (2005): 234321.
Le Guennic, Boris, Johannes Neugebauer, and Markus Reiher. The “Invisible” 13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A Theoretical Investigation. Chemistry : A European journal 11.5 (2005): 1677-1686.
Kirchner, Barbara, Markus Reiher, Andreas Hille, Jürg Hutter, and Bernd A. Hess. Car–Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes. Chemistry - A European Journal 11.2 (2005): 674-583.
Herrmann, Carmen, Markus Reiher, and Bernd A. Hess. Comparative analysis of local spin definitions. The Journal of Chemical Physics 122.3 (2005): 034102.
Kirchner, Barbara, Markus Reiher, and Sigrid D. Peyerimhoff. Nachruf Bernd Artur Hess (1954-2004). Bunsen-Magazin 7.3 (2005): 80-81.
Kirchner, Barbara, and Markus Reiher. Understanding the Template Preorganization Step of an Artificial Arginine Receptor. Journal of the American Chemical Society 127.24 (2005): 8748-8756.
Moritz, Gerrit, Bernd A. Hess, and Markus Reiher. Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings. The Journal of Chemical Physics 122.2 (2005): 024107.
Moritz, Gerrit, Alexander Wolf, and Markus Reiher. Relativistic DMRG calculations on the curve crossing of cesium hydride. The Journal of Chemical Physics 123.18 (2005): 184105.
Neese, Frank, Alexander Wolf, Timo Fleig, Markus Reiher, and Bernd A. Hess. Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations. The Journal of Chemical Physics 122.20 (2005): 204107.
Reiher, Markus, Boris Le Guennic, and Barbara Kirchner. Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions. Inorganic Chemistry 44.26 (2005): 9640-9642.
Reiher, Markus, Vincent Liégeois, and Kenneth Ruud. Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations. The Journal of Physical Chemistry A 109.33 (2005): 7567-7574.
Reiher, Markus, and Johannes Neugebauer. Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys.122, 184106 (2005)]. The Journal of Chemical Physics 123.11 (2005): 117101.

2004

Bruschi, Maurizio, Luca De Gioia, Giuseppe Zampella, Markus Reiher, Piercarlo Fantucci, and Matthias Stein. A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site. Journal of Biological Inorganic Chemistry 9.7 (2004): 873-884.
Reiher, Markus, Barbara Kirchner, Jürg Hutter, Dieter Sellmann, and Bernd A. Hess. A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes. Chemistry: A European Journal 10.18 (2004): 4443-4453.
Schatz, Markus, Volker Raab, Simon P. Foxon, Georg Brehm, Siegfried Schneider, Markus Reiher, Max C. Holthausen, Jörg Sundermeyer, and Siegfried Schindler. Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper Superoxo Complex. Angewandte Chemie 116.33 (2004): 4460-4464.
Reiher, Markus, and Alexander Wolf. Exact decoupling of the Dirac Hamiltonian. I. General theory. The Journal of Chemical Physics 121.5 (2004): 2037-2047.
Schatz, Markus, Volker Raab, Simon Foxon, Georg Brehm, Siegfried Schneider, Markus Reiher, Max C. Holthausen, Jörg Sundermeyer, and Siegfried Schindler. Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper Superoxo Complex. Angewandte Chemie - International Edition 43.33 (2004): 4360-4363.
Wolf, Alexander, and Markus Reiher. 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 120.18 (2004): 8624-8631.
Neugebauer, Johannes, and Markus Reiher. Vibrational center–ligand couplings in transition metal complexes. Journal of Computational Chemistry 25.4 (2004): 587-597.
Sellmann, Dieter, A. Hille, A. Roesler, Frank W. Heinemann, M. Moll, Georg Brehm, Siegfried Schneider, Markus Reiher, Bernd A. Hess, and W. Bauer. Binding N2, N2H2, N2H4, and NH3 to Transition-Metal Sulfur Sites: Modeling Potential Intermediates of Biological N2 Fixation. Chemistry 10.4 (2004): 819-830.
Autschbach, Jochen, Bernd A. Hess, Mikael P. Johansson, Johannes Neugebauer, Michael Patzschke, Pekka Pyykkö, Markus Reiher, and Dage Sundholm. Properties of WAu12. Physical Chemistry Chemical Physics 6 (2004): 11-22.
Neugebauer, Johannes, and Markus Reiher. Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires. The Journal of Physical Chemistry A 108.11 (2004): 2053-2061.
Reiher, Markus, Georg Brehm, and Siegfried Schneider. 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 108.5 (2004): 734-742.
Reiher, Markus, and Bernd A. Hess. Quantum chemical investigations into the problem of biological nitrogen fixation: Sellmann-type metal-sulfur model complexes. Advances in Inorganic Chemistry 56 (2004): 55-100.
Reiher, Markus, and Johannes Neugebauer. Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations. Physical Chemistry Chemical Physics 6 (2004): 4621-4629.
Reiher, Markus, and Alexander Wolf. Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order. The Journal of Chemical Physics 121.22 (2004): 10945-10956.
Wolf, Alexander, and Markus Reiher. Transgressing Theory Boundaries: The Generalized Douglas--Kroll Transformation. In Recent Advances in Relativistic Molecular Theory, edited by Kimihiko Hirao and Yasuyuki Ishikawa, 137-190. New Jersey, NY: World Scientific, 2004.

2003

Reiher, Markus, and Andreas Hirsch. From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View of Atomic Structure Theory. Chemistry : A European Journal 9.22 (2003): 5442-5452.
Reiher, Markus. The systems-theoretical view of chemical concepts. Foundations of Chemistry 5.2 (2003): 147-163.
Sellmann, Dieter, Andreas Hille, Frank W. Heinemann, Matthias Moll, Annette Rösler, Jörg Sutter, Georg Brehm, Markus Reiher, Bernd A. Hess, and Siegfried Schneider. Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me2S2)}2], the first dinuclear example. Inorganica Chimica Acta 348 (2003): 194-198.
Reiher, Markus. Trendbericht: DFT für Übergangsmetalle: Theoretische Chemie 2002. Nachrichten aus der Chemie 51.3 (2003): 323-325.
Reiher, Markus, Johannes Neugebauer, and Bernd A. Hess. Quantum chemical calculation of Raman intensities for large molecules: The photoisomerization of [{Fe`S_4'(PR_3)}_2(N_2H_2)] (`S_4'^{2-}= 1,2-bis(2-mercaptophenylthio)ethane(2-)). Zeitschrift für physikalische Chemie 217.2 (2003): 91-103.
Leypold, Clemenz F., Markus Reiher, Georg Brehm, Matthias O. Schmitt, Siegfried Schneider, Pavel Matousek, and Mike Towrie. Tetracycline and Derivatives - Assignment of IR and Raman Spectra via DFT Calculations. Physical Chemistry, Chemical Physics 5.6 (2003): 1149-1157.
Neugebauer, Johannes, Markus Reiher, and Bernd A. Hess. Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors. Paper presented at the First Joint HLRB and KONWIHR Status and Result Workshop, München, Germany, October 10-11, 2002.
Reiher, Markus, and Jürgen Hinze. Four-Component Ab Initio Methods for Atoms, Molecules and Solids. In Relativistic Effects in Heavy-Element Chemistry and Physics, edited by Bernd A. Hess, 61-88. Chichester: Wiley, 2003.
Reiher, Markus, and Barbara Kirchner. A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations. The journal of physical chemistry. A 107.20 (2003): 4141-4146.
Reiher, Markus, and Johannes Neugebauer. A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes. The Journal of Chemical Physics 118.4 (2003): 1634-1641.
Reiher, Markus. A Systems Theory for Chemistry. Foundations of Chemistry 5.1 (2003): 23-41.
Schneider, Siegfried, Matthias O. Schmitt, Georg Brehm, Markus Reiher, Pavel Matousek, and Mike Towrie. Fluorescence kinetics of aqueous solutions of tetracycline and its complexes with Mg2+ and Ca2+. Photochemical & Photobiological Sciences 2.11 (2003): 1107-1117.

2002

Reiher, Markus. Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals. Inorganic Chemistry 41.25 (2002): 6928-6935.
Reiher, Markus, and Bernd A. Hess. A Quantum-Chemical Study of Dinitrogen Reduction at Mononuclear Iron–Sulfur Complexes with Hints to the Mechanism of Nitrogenase. Chemistry - A European Journal 8.23 (2002): 5332-5339.
Reiher, Markus, and Detlef Schröder. The Gas-Phase Route from Cp*2P6 to Neutral Hexaphosphorus. Chemistry : A European Journal 8.23 (2002): 5501-5506.
Neugebauer, Johannes, Markus Reiher, and Bernd A. Hess. Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods. The Journal of Chemical Physics 117.19 (2002): 8623-8633.
Reiher, Markus, and Barbara Kirchner. A C2v-Symmetric Barbaralane. Angewandte Chemie 114.18 (2002): 3579-3583.
Reiher, Markus, and Barbara Kirchner. A C2v-Symmetric Barbaralane. Angewandte Chemie. International Edition 41.18 (2002): 3429-3433.
Salomon, Oliver, Markus Reiher, and Bernd A. Hess. Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set. The Journal of Chemical Physics 117.10 (2002): 4729-4737.
Neugebauer, Johannes, Markus Reiher, Carsten Kind, and Bernd A. Hess. Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene. Journal of Computational Chemistry 23.9 (2002): 895-910.
Reiher, Markus, and Andreas Sundermann. 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 2002.7 (2002): 1854-1863.
Kirchner, Barbara, and Markus Reiher. The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters. Journal of the American Chemical Society 124.21 (2002): 6206-6215.
Brehm, Georg, Markus Reiher, and Siegfried Schneider. Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2 Complexes:  Results Obtained by IR and Raman Spectroscopy and DFT Calculations. The Journal of Physical Chemistry A 106.50 (2002): 12024-12034.
Brehm, Georg, Markus Reiher, and Siegfried Schneider. Spin-Crossover Phenomenon in [Fe(phen)2(NCS)2]-Raman Spectroscopy and DFT Calculations. Paper presented at the Eighteenth International Conference on Raman Spectroscopy (ICORS 2002), Budapest, Hungary, August 25-30, 2002.
Neugebauer, Johannes, Markus Reiher, and Jürgen Hinze. Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials. Physical Review A 65.3 (2002): 032518.
Neugebauer, Johannes, Markus Reiher, and Jürgen Hinze. Analytical local electron-electron interaction model potentials for atoms. Physical Review A 66.2 (2002): 022717.
Reiher, Markus. Systems Chemistry - From Fundamental Theory to Concepts in Bioinorganic Chemistry. Habil, Erlangen, Erlangen-Nürnberg, Universität, 2002.
Schneider, Siegfried, Georg Brehm, Matthias O. Schmitt, Clemenz F. Leypold, Markus Reiher, Pavel Matousek, and Mike Towrie. Kerr Gated resonance Raman study of tetracyclines and their complexes with divalent metal ions. (2002): 100-103.
Wolf, Alexander, Markus Reiher, and Bernd A. Hess. The generalized Douglas–Kroll transformation. The Journal of Chemical Physics 117.20 (2002): 9215-9226.
Wolf, Alexander, Markus Reiher, and Bernd A. Hess. Two-component methods and the generalised Douglas-Kroll transformation. In Relativistic Electronic Structure Theory: Part 1 : Fundamentals, edited by Peter Schwerdtfeger, 622-663. Amsterdam: Elsevier, 2002.

2001

Reiher, Markus, Oliver Salomon, Dieter Sellmann, and Bernd A. Hess. Dinuclear Diazene Iron and Ruthenium Complexes as Models for Studying Nitrogenase Activity. Chemistry - A European Journal 7.23 (2001): 5195-5202.
Reiher, Markus, Oliver Salomon, and Bernd A. Hess. Reparameterization of hybrid functionals based on energy differences of states of different multiplicity. Theoretical Chemistry Accounts 107.1 (2001): 48-55.
Reiher, Markus, Dieter Sellmann, and Bernd A. Hess. 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 106.6 (2001): 379-392.
Reiher, Markus, and Carsten Kind. 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 34.15 (2001): 3133-3156.

2000

Andrae, Dirk, Markus Reiher, and Jürgen Hinze. A comparative study of finite nucleus models for low-lying states of few-electron high-Z atoms. Chemical Physics Letter 320.5-6 (2000): 457-468.
Andrae, Dirk, Markus Reiher, and Jürgen Hinze. Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations. International Journal of Quantum Chemistry 76.4 (2000): 473-499.
Kind, Carsten, Markus Reiher, Johannes Röder, and Bernd A. Hess. A quantum chemical study on the stability of [3n]-allenophanes (n=2–4). Physical Chemistry Chemical Physics 2.10 (2000): 2205-2210.
Reiher, Markus, and Bernd A. Hess. Relativistic Electronic-Structure Calculations for Atoms and Molecules. Paper presented at the Modern Methods and Algorithms of Quantum Chemistry: Winterschool, Jülich, Germany, February 21-25, 2000.

1999

Schroeder, Detlef, Helmut Schwarz, Matthias Wulf, Heinrich Sievers, Peter Jutzi, and Markus Reiher. Experimental Evidence for the Existence of Neutral P6: A New Allotrope of Phosphorus. Angewandte Chemie International Edition 38.23 (1999): 3513-3515.
Schröder, Detlef, Helmut Schwarz, Matthias Wulf, Heinrich Sievers, Peter Jutzi, and Markus Reiher. Experimenteller Nachweis von neutralem P6: ein neues Allotrop des Phosphors. Angewandte Chemie 111.23 (1999): 3723-3726.
Reiher, Markus, and Paulo A. Netz. Welche Bedeutung haben Theoretische Konzepte in der Chemie? Chemie in unserer Zeit 33.3 (1999): 177-185.
Reiher, Markus, and Jürgen Hinze. 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 32.23 (1999): 5489-5505.
Schoeller, Wolfgang W., Andreas Sundermann, Markus Reiher, and Alexander Rozhenko. 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 1999.7 (1999): 1155-1159.
Schoeller, Wolfgang W., Andreas Sundermann, and Markus Reiher. Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent and Tetravalent Oxidation States. Inorganic Chemistry 38.1 (1999): 29-37.

1998

Sundermann, Andreas, Markus Reiher, and Wolfgang W. Schoeller. Isoelectronic Arduengo-Type Carbene Analogues with the Group IIIa Elements Boron, Aluminum, Gallium, and Indium. European Journal of Inorganic Chemistry 1998.3 (1998): 305-310.
Reiher, Markus. Development and Implementation of Numerical Algorithms for the Solution of Multi-Configuration Self-Consistent Field Equations for Relativistic Atomic Structure Calculations. Diss., Bielefeld, Universität Bielefeld, 1998.
 
 
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