Publikationen
2024
96. Teri W Odom, Elena Besley, Vicki Colvin, Jennifer A Dionne, Carmen Herrmann, Guangjun Nie, Amy L Prieto, Arend M van der Zande, Haotian Wang, Nano Letters Seed Grants, Take Two, Nano Lett., 2024, 24, 39, 12011-12013.
95. Jianming An, Xiaoqi Luo, Sumit Naskar, Di Wu, Carmen Herrmann, Jianlong Xia, Haixing Li, Acid-Mediated Modulation of the Conductance of Diazapentalene Molecular Junctions, J. Phys. Chem. Lett., 2024, 15, 35, 9037-9042.
94. Gautam Mitra, Jueting Zheng, Karen Schaefer, Michael Deffner, Jonathan Z Low, Luis M Campos, Carmen Herrmann, Theo A Costi, Elke Scheer, Singlet-Triplet Kondo Effect in Blatter Radical Molecular Junctions: Zero-bias Anomalies and Magnetoresistance, arXiv preprint arXiv:2408.00366, 2024
93. Karen Schaefer, Chih-Yin Liu, Andreas Meyer, Hendrik Schlicke, Tobias Vossmeyer, Carmen Herrmann, Cross-Linked Gold Nanoparticle Assemblies: What Can We Learn from Single Flat Interfaces?, J. Phys. Chem. C, 2024, 128, 9, 3994–4008.
2023
92. Jing-Wei Dai, Yu-Qin Li, Zhao-Yang Li, Hai-Tao Zhang, Carmen Herrmann, Shohei Kumagai, Marko Damjanović, Markus Enders, Hiroyuki Nojiri, Masakazu Morimoto, Norihisa Hoshino, Tomoyuki Akutagawa, Masahiro Yamashita, Dual-radical-based molecular anisotropy and synergy effect of semiconductivity and valence tautomerization in a photoswitchable coordination polymer, Natl. Sci. Rew., 2023, 10, 6, nwad047.
91. Ursula Rastetter, Axel Jacobi von Wangelin, Carmen Herrmann, Redox-active ligands as a challenge for electronic structure methods, J. Comput. Chem., 2023, 44, 3, 468–479.
90. Michael Deffner, Marc Philipp Weise, Haitao Zhang, Maike Mücke, Jonny Proppe, Ignacio Franco, Carmen Herrmann, Learning Conductance: Gaussian Process Regression for Molecular Electronics , J. Chem. Theory Comput., 2023, 19, 3, 992–1002.
89. Sumit Naskar, Vladimiro Mujica, Carmen Herrmann, Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study (chemrxiv.10.26434), J. Phys. Chem. Lett., 2023, 14, 3, 694–701.
88. Haitao Zhang, Carmen Herrmann, The Interaction between TEMPO Radicals and Gold Surfaces (chemrxiv.10.26434), J. Phys. Chem. C, 2023, 127, 38, 19202–19212.
2022
87. Marco Reidelbach, Michaela Schneeberger, Martin Sebastian Zöllner, Mei Bai, Katharina Kubicek, Henning Kirchberg, Christian Bressler, Michael Thorwart, Carmen Herrmann, Solvent dynamics of aqueous halides before and after photoionization (chemrxiv.10.26434), J. Phys. Chem., 2022.
86. Michael Deffner, Carmen Herrmann, The Limits of Inelastic Tunneling Spectroscopy for Identifying Transport Pathways (chemrxiv.11954403), J. Phys. Chem. C, 2022, 126, 37, 15873–15881.
85. Torben Steenbock, Lawrence L. M. Rybakowski, Dominik Benner, Carmen Herrmann, Gabriel Bester, Exchange Spin Coupling in Optically Excited States (chemrxiv.10.26434), J. Chem. Theory Comput., 2022, 18, 8, 4708–4718.
84. Iklima Oral, Sabrina Tamm, Carmen Herrmann, Volker Abetz, Lithium selectivity of crown ethers: The effect of heteroatoms and cavity size, Sep. Pur. Tech., 2022, 294, 121142.
83. Clarice D. Aiello, John M. Abendroth, Muneer Abbas, Andrei Afanasev, Shivang Agarwal, Amartya S. Banerjee, David N. Beratan, Jason N. Belling, Bertrand Berche, Antia Botana, Justin R. Caram, Giuseppe Luca Celardo, Gianaurelio Cuniberti, Aitzol Garcia-Etxarri, Arezoo Dianat, Ismael Diez-Perez, Yuqi Guo, Rafael Gutierrez, Carmen Herrmann, Joshua Hihath, Suneet Kale, Philip Kurian, Ying-Cheng Lai, Tianhan Liu, Alexander Lopez, Ernesto Medina, Vladimiro Mujica, Ron Naaman, Mohammadreza Noormandipour, Julio L. Palma, Yossi Paltiel, William Petuskey, João Carlos Ribeiro-Silva, Juan José Saenz, Elton J. G. Santos, Maria Solyanik-Gorgone, Volker J. Sorger, Dominik M. Stemer, Jesus M. Ugalde, Ana Valdes-Curiel, Solmar Varela, David H. Waldeck, Michael R. Wasielewski, Paul S. Weiss, Helmut Zacharias, and Qing Hua Wang, A Chirality-Based Quantum Leap, ACS Nano, 2022, 16, 4, 4989–5035.
82. Gautam Mitra, Jonathan Z Low, Sujun Wei, Karol R Francisco, Michael Deffner, Carmen Herrmann, Luis M Campos, Elke Scheer, Interplay between Magnetoresistance and Kondo Resonance in Radical Single-Molecule Junctions, Nano Lett., 2022, 22, 14, 5773–5779.
81. Sumit Naskar, Aida Saghatchi, Vladimiro Mujica, Carmen Herrmann, Common Trends of Chiral Induced Spin Selectivity and Optical Dichroism with Varying Helix Pitch: A First‐Principles Study, Israel Journal of Chemistry, 2022, 62, 11–12, e202200053.
2021
80. Joscha Nehrkorn, Igor A. Valuev, Mikhail A. Kiskin, Artem S. Bogomyakov, Elizaveta A. Suturina, Alena M. Sheveleva, Victor I. Ovcharenko, Karsten Holldack, Carmen Herrmann, Matvey V. Fedin, Alexander Schnegg, Sergey L. Veber, Easy-plane to easy-axis anisotropy switching in a Co(ii) single-ion magnet triggered by the diamagnetic lattice , J. Mater. Chem. C, 2021, 9, 9446–9452.
79. Yongbing Shen, Hiroshi Ito, Haitao Zhang, Hideki Yamochi, Goulven Cosquer, Carmen Herrmann, Toshiaki Ina, Shinji K. Yoshina, Brian K. Breedlove, Akihiro Otsuka, Manabu Ishikawa, Takefumi Yoshida, and Masahiro Yamashita, Emergence of Metallic Conduction and Cobalt(II)-Based Single-Molecule Magnetism in the Same Temperature Range , J. Am. Chem. Soc., 2021, 143, 13, 4891–4895.
78. Joscha Nehrkorn, Samuel M. Greer, Brian J. Malbrecht, Kevin J. Anderton, Azar Aliabadi, J. Krzystek, Alexander Schnegg, Karsten Holldack, Carmen Herrmann, Theodore A. Betley, Stefan Stoll, and Stephen Hill, Spectroscopic Investigation of a Metal-Metal Bonded Fe6 Single-Molecule Magnet with an Isolated S = 19/2 Giant- Spin Ground State, Inorg. Chem., 2021, 60, 7, 4610–4622.
77. Marc P. Bahlke, Michaela Schneeberger, Carmen Herrmann, Local decomposition of hybridization functions: Chemical insight into correlated molecular adsorbates (chemrxiv.13655435), J. Chem. Phys., 2021, 154, 14, 144108.
76. Martin S. Zöllner, Rukan Nasri, Haitao Zhang, Carmen Herrmann, Design Considerations for Oligo(p-Phenyleneethynylene) Organic Radicals in Molecular Junctions, J. Phys. Chem. C, 2021, 125, 2, 1208–1220.
2020
75. Marc P. Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann, Exchange Spin Coupling from Gaussian Process Regression, J. Phys. Chem. A, 2020, 124, 42, 8708–8723.
74. Susanne Kröncke, Carmen Herrmann, Towards a First-Principles Evaluation of Transport Mechanisms in Molecular Wires, Chem. Theory Comput., 2020, 16, 10, 6267–6279.
73. Martin S. Zöllner, Aida Saghatchi, Vladimiro Mujica, Carmen Herrmann, The Influence of Electronic Structure Modelling and Junction Structure on First-Principles Chiral Induced Spin Selectivity, J. Chem. Theory Comput., 2020, 16, 12, 7357–7371.
72. Angelo Valli, Marc P. Bahlke, Alexander Kowalski, Michael Karolak, Carmen Herrmann, Giorgio Sangiovanni, Kondo screening in Co adatoms with full Coulomb interaction, Phys. Rev. Research, 2020, 2, 3, 033432.
71. Sarah Puhl, Torben Steenbock, Carmen Herrmann, Jürgen Heck, Controlling Through‐Space and Through‐Bond Exchange Pathways in Bis‐Cobaltocenes for Molecular Spintronics (chemrxiv.9878729), Angew. Chem. Int. Ed., 2020, 59, 6, 2407–2413.
70. Thomas Stegmann, John A. Franco-Villafañe, Yenni P. Ortiz, Michael Deffner, Carmen Herrmann, Ulrich Kuhl, Fabrice Mortessagne, Francois Leyvraz, Thomas H. Seligman, Current Vortices in Aromatic Carbon Molecules, Phys. Rev. B, 2020, 102, 7, 075405.
69. Martin Sebastian Zöllner, Solmar Varela, Ernesto Medina, Vladimiro Mujica, Carmen Herrmann, Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission, J. Chem. Theory and Comput., 2020, 16, 5, 2914–2929.
68. Yongbing Shen, Hiroshi Ito, Haitao Zhang, Hideki Yamochi, Seiu Katagiri, Shinji K Yoshina, Akihiro Otsuka, Manabu Ishikawa, Goulven Cosquer, Kaiji Uchida, Carmen Herrmann, Takefumi Yoshida, Brian K. Breedlove, Masahiro Yamashita, Simultaneous manifestation of metallic conductivity and single-molecule magnetism in a layered molecule-based compound, Chemical Science, 2020, 11 , 41, 11154–11161.
2019
67. Carmen Herrmann, Electronic Communication as a Transferable Property of Molecular Bridges?, J. Phys. Chem. A, 2019, 123, 47, 10205–10223.
66. Sebastian Sandl, Thomas M. Maier, Nicolaas P. van Leest, Susanne Kröncke, Uttam Chakraborty, Serhiy Demeshko, Konrad Koszinowski, Bas de Bruin, Franc Meyer, Michael Bodensteiner, Carmen Herrmann, Robert Wolf, Axel Jacobi von Wangelin, Cobalt-Catalyzed Hydrogenations via Olefin Cobaltate and Hydride Intermediates, ACS Catal., 2019, 9, 8, 7596–7606.
65. Anas Alrefai, Suvendu S. Mondal, Alexander Wruck, Alexandra Kelling, Uwe Schilde, Philipp Brandt, Christoph Janiak, Sophie Schönfeld, Birgit Weber, Lawrence Rybakowski, Carmen Herrmann, Katlen Brennenstuhl, Sascha Eidner, Michael U. Kumke, Karsten Behrens, Christina Günter, Holger Müller, Hans-Jürgen Holdt, Hydrogen-bonded supramolecular metal-imidazolate frameworks: gas sorption, magnetic and UV/Vis spectroscopic properties, J. Incl. Phenom. Macr. Chem., 2019, 94, 155–165.
64. Susanne Kröncke, Carmen Herrmann, Designing Long-Range Charge Delocalization from First Principles, J. Chem. Theory Comput., 2019, 15, 1, 165–177.
63. Marc P. Bahlke, Peter Wahl, Lars Diekhöner, Carmen Herrmann, Co(CO)n/Cu(001): Towards understanding chemical control of the Kondo effect (arXiv 1811.00569), J. App. Phys., 2019, 125, 142910.
62. Bodo A. Voigt, Torben Steenbock, Carmen Herrmann, Structural diradical character (arXiv1802.06695), J. Comput. Chem., 2019, 40, 854–865.
2018
61. Carmen Herrmann, Lynn Groß, Bodo A. Voigt, Suranjan Shil, Torben Steenbock, Designing and Understanding Building Blocks for Molecular Spintronics, Atomic- and Nanoscale Magnetism, 2018, 117–136.
60. Suranjan Shil, Carmen Herrmann, Performance of Range-Separated Hybrid Exchange-Correlation Functionals for the Calculation of Magnetic Exchange Coupling Constants of Organic Diradicals, J. Comput. Chem., 2018, 39, 13, 780–787.
59. Carmen Herrmann, Atomistic modeling for molecular electronics and spintronics: successes and challenges, M. Springborg, J.-O. Joswig (Eds.), Chemical Modelling, 2018, 14, 43–70.
58. Torben Steenbock, Carmen Herrmann, Towards an Automated Analysis of Exchange Pathways in Spin-Coupled Systems, J. Comput. Chem., 2018, 39, 2, 81–92.
57. Marc P. Bahlke, Michael Karolak, Carmen Herrmann, Interplay between strong correlation and adsorption distances: Co on Cu(001) (arXiv 1710.07349), Phys Rev. B, 2018, 97, 3, 035119.
2017
56. Sarah Puhl, Torben Steenbock, Reentje Harms, Carmen Herrmann, Jürgen Heck, Synthesis, Characterization and Magnetic Properties of Head-to-Head Stacked Vanadocenes, Dalton Trans., 2017, 46, 15494–15502.
55. Mohammad M. R. Moayed, Thomas Bielewicz, Martin S. Zöllner, Carmen Herrmann, Christian Klinke, Towards colloidal spintronics through Rashba spin-orbit interaction in lead sulphide nanosheets, Nature Commun., 2017, 8, 15721.
54. Alejandra Escribano, Torben Steenbock, Conrad Stork, Carmen Herrmann, Jürgen Heck, Why are dithienylethene-linked biscobaltocenes so hard to photoswitch?, ChemPhysChem, 2017, 18, 6, 596–609.
53. Lynn Groß, Marc P. Bahlke, Torben Steenbock, Christian Klinke, Carmen Herrmann, Modeling adsorbate-induced property changes of carbon nanotubes, J. Comput. Chem., 2017, 38, 12, 861–868.
2016
52. Ryoma Hayakawa, Mohammad A. Karimi, Jannic Wolf, Thomas Huhn, Martin S. Zöllner, Carmen Herrmann, Elke Scheer, Large Magnetoresistance in Single Radical Molecular Junctions, Nano Lett., 2016, 16, 8, 4960–4967.
51. Lynn Groß, Carmen Herrmann, GenLocDip: A generalized program to calculate and visualize local electric dipole moments, J. Comput. Chem., 2016, 37, 25, 2324–2334.
50. Lynn Groß, Carmen Herrmann, Local electric dipole moments: a generalized approach, J. Comput. Chem., 2016, 37, 25, 2260–2265.
49. Torben Steenbock, David A. Shultz, Martin L. Kirk, Carmen Herrmann, The Influence of Radical Bridges on Electron Spin Coupling, J. Phys. Chem. A, 2017, 121, 1, 216–225.
48. Alejandra Escribano, Torben Steenbock, Carmen Herrmann, Jürgen Heck, Limits of Molecular Dithienylethene Switches Caused by Ferrocenyl Substitution, ChemPhysChem, 2016, 17, 12, 1881–1894.
2015
47. Suranjan Shil, Carmen Herrmann, Increasing magnetic coupling through oxidation of a ferrocene bridge, Inorg. Chem., 2015, 54, 24, 11733–11740.
46. Torben Steenbock, Jos Tasche, Alexander Lichtenstein, Carmen Herrmann, A Green's-function approach to exchange spin coupling as a new tool for quantum chemistry, J. Chem. Theory Comput., 2015, 11, 12, 5651–5664.
45. Elisabeth A. Ziemann, J. Benedikt Mietner, Michael Deffner, Nick Van Steerteghem, Koen Clays, Carmen Herrmann, Jürgen Heck, Extended Threefold-Symmetric Second-Harmonic-Generation Chromophores Based on 1,3,5-Trisubstituted Benzene Complexes, Eur. J. Inorg. Chem., 2015, 2015, 25, 4244–4253.
44. Maike Bergeler, Carmen Herrmann, Markus Reiher, Mode-Tracking Based Stationary-Point Optimization, J. Comput. Chem.,2015, 36, 19, 1429-1438.
43. Daniela Stummer, Carmen Herrmann, Andrea Rentmeister, Quantum Chemical Calculations and Experimental Validation of the Photoclick Reaction for Fluorescent Labeling of the 5 cap of Eukaryotic mRNAs, ChemistryOpen,2015, 4, 3, 295-301.
42. Torben Steenbock, Alejandra Escribano, Jürgen Heck, Carmen Herrmann, Photoswitching behavior of a cyclohexene-bridged versus a cyclopentene-bridged dithienylethene system: A comparative study, ChemPhysChem, 2015, 16, 7, 1491–1501.
41. Nadine Hauptmann, Lynn Groß, Kristof Buchmann, Katharina Scheil, Christian Schütt, Franziska L. Otte, Rainer Herges, Carmen Herrmann, Richard Berndt, High-conductance surface-anchoring of a mechanically flexible platform-based porphyrin complex, New J. Phys., 2015, 17, 013012.
40. Jonny Proppe, Carmen Herrmann, Communication through molecular bridges: Different bridge orbital trends result in common property trends, J. Comput. Chem., 2015, 36, 4, 201–209
2014
39. Ann C. Jahnke, Jonny Proppe, Mariana Spulber, Cornelia G. Palivan, Carmen Herrmann, Oliver S. Wenger, Charge Delocalization in an Organic Mixed Valent Bithiophene is Greater than in a Structurally Analogous Biselenophene, J. Phys. Chem. A, 2014, 118, 47, 11293–11303
38. Hendrik Schlicke, Carmen Herrmann, Controlling molecular conductance: switching off π sites through protonation, ChemPhysChem, 2014, 15, 18, 4011–4018.
37. Marina Büchert, Torben Steenbock, Christian Lukaschek, Marie C. Wolff, Carmen Herrmann, Jürgen Heck, 2,2’-Bipyridine-Based Dendritic Structured Compounds for Second Harmonic Generation, Chem. Eur. J., 2014, 20, 44, 14351–14361.
36. Anne Wolter-Steingrube, Bernhard E. C. Bugenhagen, Carmen Herrmann, Jürgen Heck, Synthesis and Molecular Structures of Novel Monosubstituted Pentamethylcobaltocenium Cations, Eur. J. Inorg. Chem., 2014, 2014, 25, 4115–4122.
35. Sandra Luber, Sophie Leung, Carmen Herrmann, Wenge Han Du, Louis Noodleman, Victor S. Batista, EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis, Dalton Trans., 2014, 43, 576–583
2013
34. Carmen Herrmann, Jan Elmisz, Electronic Communication through Molecular Bridges, Chem. Commun., 2013, 49, 10456–10458. Highlighted in Nachr. Chem., 61, 2013, 1090
33. Lynn Groß, Torben Steenbock, Carmen Herrmann, The angular dependence of spin state energy splittings in the Fe2O22+ core, Mol. Phys., 2013, 111, 9, 1482–1491.
2012
32. Thomas Weymuth, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, Markus Reiher, MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations, J. Comput. Chem., 2012, 33, 27, 2186–2198.
31. Gemma C. Solomon, Carmen Herrmann and Mark A. Ratner, Molecular Electronic Junction Transport: Some Pathways and Some Ideas, Top. Curr. Chem., 2012, 313, 1–38.
2011
30. Carmen Herrmann, Gemma C. Solomon, Mark A. Ratner, Designing organic spin filters in the coherent tunneling regime, J. Chem. Phys., 2011, 134, 224306. Selected for Editor's Choice 2011 and for the June 27, 2011 issue of Virtual Journal of Nanoscale Science & Technology.
29. Florian Beuerle, Carmen Herrmann, Adam C. Whalley, Cory Valente, Alexander Gamburd, Mark A. Ratner, J. Fraser Stoddart, Optical and Vibrational Properties of Toroidal Carbon Nanotubes, Chem. Eur. J., 2011, 17, 14, 3868–3875.
2010
28. Carmen Herrmann, Gemma C. Solomon, Marc A. Ratner, Organic radicals as spin filters, J. Am. Chem. Soc., 2010, 132, 11, 3682–3684.
27. Carmen Herrmann, Gemma C. Solomon, Joseph E. Subotnik, Vladimiro Mujica, Marc A. Ratner, Ghost transmission: How large basis sets can make electron transport calculations worse, J. Chem. Phys., 2010, 132, 024103.
26. Gemma C. Solomon, Carmen Herrmann, Thorsten Hansen, Vladimiro Mujica, Marc A. Ratner, Exploring local currents in molecular junctions, Nat. Chem., 2010, 2, 223–228.
25. Astrid Malassa, Christine Agthe, Maren Podewitz, Lian Yu, Carmen Herrmann, Markus Reiher, Matthias Westerhausen, Synthesis, Structure and Magnetic Properties of Wheel-like Hexa-Nuclear Iron(II) and Manganese(II) Bis(8-amidoquinoline), Eur. J. Inorg. Chem., 2010, 1777–1790.
24. Gemma C. Solomon, Carmen Herrmann, Josh Vura-Weis, Michael R. Wasielewski, Mark A. Ratner, The chameleonic nature of electron transport through π-stacked systems, J. Am. Chem. Soc., 2010, 132, 23, 7887–7889.
23. Gemma C. Solomon, Josh Vura-Weis, Carmen Herrmann, Michael R. Wasielewski, Mark A. Ratner, Understanding Coherent Transport through π-stacked Systems upon Spatial Dislocation, J.Phys. Chem. B, 2010, 114, 45, 14735–14744.
22. Carmen Herrmann, Gemma C. Solomon, Mark A. Ratner, Local pathways in coherent electron transport through iron porphyrin complexes: A challenge for first-principles transport calculations, J. Phys. Chem. C, 2010, 114, 48, 20813–20820.
21. Carmen Herrmann, Gemma C. Solomon, Mark A. Ratner, First-principles approach to spin effects in molecular electronics, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239.
2009
20. Johannes Neugebauer, Carmen Herrmann, Stephan Schenk, Markus Reiher, AKIRA, Scholar, 2009.
19. Carmen Herrmann, Maren Podewitz, Markus Reiher, Restrained Optimization of Broken-Symmetry Determinants, Int. J. Quantum Chem., 2009, 109, 11, 2430– 2446.
2008
18. Maren Podewitz, Carmen Herrmann, Astrid Malassa, Matthias Westerhausen, Markus Reiher, Spin-Spin interactions in polynuclear transition-metal complexes, Chem. Phys. Lett., 2008, 451, 4-6, 301–308.
17. Carmen Herrmann, Johannes Neugebauer, Markus Reiher, QM/MM Vibrational Mode Tracking, J. Comput. Chem., 2008, 29, 14, 2460–2470.
16. Sandra Luber, Carmen Herrmann, Markus Reiher, Relevance of the Electric-Dipole-Electric-Quadrupole Contribution to Raman Optical Activity Spectra, J. Phys. Chem. B, 2008, 112, 2218–2232.
15. Carmen Herrmann, Kenneth Ruud, Markus Reiher, Importance of Backbone Angles versus Amino Acid Configurations in Peptide Vibrational Raman Optical Activity Spectra, Chem. Phys., 2008, 343, 2-3, 200–209.
2007
14. Carmen Herrmann, Markus Reiher, First Principles Approach to Vibrational Spectroscopy of Biomolecules in: Molecular Simulations for Biological Systems, Atomistic Approaches in Modern Biology, 2007, 268, 85–132.
13. Carmen Herrmann, Martin Presselt, Johannes Neugebauer, Sven Rau, Ute Uhlemann, Michael Schmitt, Jürgen Popp, Markus Reiher, The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy, J. Phys. Chem. B, 2007, 111, 21, 6078–6087.
12. Johannes Neugebauer, Carmen Herrmann, Sandra Luber, Markus Reiher, SNF 4.0-A program for the quantum chemical calculation of vibrational spectra, Scholar, 2007.
11. Carmen Herrmann, Johannes Neugebauer, Markus Reiher, Finding a Needle in a Haystack: Direct Calculation of Pre-Selected Vibrations in Large Molecules, New J. Chem., 2007, 31, 6, 818–831.
10. Nicole Hebben, Hans-Jörg Himmel, Georg Eickerling, Carmen Herrmann, Markus Reiher, Verena Herz, Manuel Presnitz, Wolfgang Scherer, The electronic structure of the tris(ethylene) complexes M(C2H4)3 (M = Ni, Pd, and Pt): A combined experimental and theoretical study, Chem. Eur. J., 2007, 13, 36, 10078–10087.
2006
9. Arne Roth, Jana Becker, Helmar Görls, Gavin Vaughan, Carmen Herrmann, Markus Reiher, Dieter Klemm, Winfried Plass, Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands Based on a 6-Amino-6-deoxyglucopyranoside: Structural and Magnetic Characterization, Inorg. Chem., 2006, 45, 25, 10066–10076.
8. Carmen Herrmann, Kenneth Ruud, Markus Reiher, Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine, ChemPhysChem, 2006, 7, 10, 2189–2196.
7. Carmen Herrmann, Lian Yu, Markus Reiher, Spin States in Polynuclear Clusters: The [Fe2O2] Core of the Methane Monooxygenase Active Site, J. Comput. Chem., 2006, 27, 12, 1223–1239.
6. Carmen Herrmann, Markus Reiher, Direct Targeting of Adsorbate Vibrations with Mode-Tracking, Surf. Science, 2006, 600, 9, 1891–1900.
5. Carmen Herrmann, Johannes Neugebauer, Markus Reiher, Frontiers in the First-Principles Raman Spectroscopy, , C4 Annual Report 2006.
4. Carmen Herrmann, Johannes Neugebauer, 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, 22–46.
3. Carmen Herrmann Projection techniques for complexity reduction and information extraction in correlated quantum systems, Diss., Eidgenössische Technische Hochschule ETH Zürich, Nr. 16952, 2006.
2005
2. Carmen Herrmann, Johannes Neugebauer, John A. Gladysz, Markus Reiher, A theoretical study on spin state energy splittings and local spin in cationic [Re]-(C)n-[Re] complexes, Inorg. Chem., 2005, 44, 18, 6174–6182.
1. Carmen Herrmann, Markus Reiher, Bernd A. Hess, Comparative Analysis of Local Spin Definitions, J. Chem. Phys., 2005, 122, 3, 034102.
reports
- Carmen Herrmann, Trendberichte zur Theoretischen Chemie - Molekulare Elektronik und Spintronik, Nachr. Chem. 62, 2014 , 322–329.
- Carmen Herrmann, Johannes Neugebauer, 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, 22–46.
- Carmen Herrmann, Johannes Neugebauer, Markus Reiher, Frontiers in the First-Principles Raman Spectroscopy, C4 annual report, ETH Zurich, 2006.