Table of Contents

Articles in peer reviewed journals

  1. Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water
    Shota Tsuru, Bikramjit Sharma, and Christof Hättig, Dominik Marx
    Angew. Chem. Int. Ed., X, XXXX-XXXX (2024). (see also the SI)

  2. Excited State Dipole Moments of Two Dicyanobenzene Isomers from Thermochromic Shifts and Ab Initio Calculations
    Matthias Zajonz, Tim Axel Oberkirch, Marie-Luise Hebestreit, Mirk Matthias Lindic, Christof Hättig, Michael Schmitt
    J. Photochem. Photobio. A., 42, 115589 (2024).

  3. Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States
    Niklas Sülzner and Christof Hättig
    J. Chem. Theory Comput., 20, 2462-2474 (2024).

  4. A Computational Chemistry Study on the Evolution of Oxygen Functional Groups During Char Burnout
    Özlem Yönder, Gunnar Schmitz, Rochus Schmid, Bastian Schnieder, Christof Hättig
    Fuel, 365 , 131217 (2024).

  5. Insights into localization, energy ordering, and substituent effects in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
    Josefine H. Andersen, Christof Hättig, Sonia Coriani, Petr Štěpánek
    Phys. Chem. Chem. Phys, 26, 9179-9196 (2024).

  6. TURBOMOLE: Today and Tomorrow
    Yannick J. Franzke, Christof Holzer, Josefine H. Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A. Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D. Nguyen, Shane M. Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S. Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S. Treß, Vamsee Voora, Artur Wodyński, Jason M. Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P. Tew, and Florian Weigend
    J. Chem. Theory Comp., 19, 6859-6890 (2023).

  7. An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2
    Josefine H. Andersen, Sonia Coriani, Christof Hättig
    J. Chem. Theory Comput., 19, 5977-5987 (2023).
    preliminary version on ChemRxiv: ChemRxiv (Working Paper).

  8. Performance of the COSMO solvation model for photoacidity and basicity in water
    Ali Ghiami Shomami and Christof Hättig
    J. Comput. Chem., 44, 1941-1955 (2023).

  9. Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water
    Niklas Sülzner and Christof Hättig
    Phys. Chem. Chem. Phys., 25, 11130-11144 (2023).

  10. Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study
    Shota Tsuru, Bikramjit Sharma, Dominik Marx, and Christof Hättig
    J. Chem. Theory Comput., 19, 2291-2303 (2023).

  11. Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding
    Robert S. Treß, Jing Liu, Christof Hättig, and Sebastian Höfener
    J. Chem. Phys., 157, 204101 (2022).

  12. Interactions of Water and Short-Chain Alcohols with CoFe2O4 (001) Surfaces at Low Coverages
    Arjeta Rushiti, Tobias Falk, Martin Muhler, and Christof Hättig
    Phys. Chem. Chem. Phys., 24, 23195-23208 (2022).

  13. Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2
    Niklas Sülzner and Christof Hättig
    J. Phys. Chem. A, 126, 5911-5923 (2022).

  14. Prediction of acid pKa values in the solvent acetone based on COSMO‐RS
    Niklas Sülzner, Julia Haberhauer, Christof Hättig, and Arnim Hellweg
    J. Comput. Chem., 43, 1011-1022 (2022).

  15. Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations
    Robert S. Treß, Christof Hättig, and Sebastian Höfener
    J. Chem. Theory Comput., 18, 1737-1747 (2022).

  16. Activation of Molecular O2 on CoFe2O4 (001) Surfaces: An Embedded Cluster Study
    Arjeta Rushiti, Christof Hättig
    Chem. Eur. J., 27, 17115-17126 (2021).

  17. An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants
    Gunnar Schmitz, Özlem Yönder, Bastian Schnieder, Rochus Schmid, Christof Hättig
    J. Comput. Chem., 42, 2264-2282 (2021).

  18. Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution
    Shota Tsuru, Bikramjit Sharma, Masanari Nagasaki, and Christof Hättig
    J. Phys. Chem. A, 125, 7198-7206 (2021).

  19. Structure and Reactivity of Pristine and Reduced Spinel CoFe2O4 (001)/(100) Surfaces
    Arjeta Rushiti, Christof Hättig, Bo Wen and Annabella Selloni
    J. Phys. Chem. C, 125, 9774-9781 (2021).

  20. How Nitrogen Doping Affects Hydrogen Spillover on Carbon-Supported Pd Nanoparticles: New Insights from DFT
    Lisa Warczinski and Christof Hättig
    J. Phys. Chem. C, 125, 9020-9031 (2021).

  21. Tracing Absorption and Emission Characteristics of Halogen-bonded Ion Pairs Involving Halogenated Imidazolium Species
    Sarah Karbalaei Khani, Bastian Geissler, Elric Engelage, Patrick Nuernberger, and Christof Hättig
    Phys. Chem. Chem. Phys., 23, 7480-7494 (2021).

  22. Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method
    Daniil Fedotov, Sonia Coriani, and Christof Hättig
    J. Chem. Phys., 154, 124110 (2021).

  23. Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study
    Simone Ghidinelli, Giovanna Longhi, Sergio Abbate, Christof Hättig, Sonia Coriani
    J. Phys. Chem. A, 125, 243-250 (2021).

  24. Formic Acid-Assisted Selective Hydrogenolysis of 5-Hydroxymethylfurfural to 2,5-Dimethylfuran over Bifunctional Pd Nanoparticles Supported on N-doped Mesoporous Carbon
    Bin Hu, Lisa Warczinski, Xiaoyu Li, Mohong Lu, Johannes Bitzer, Markus Heidelmann, Till Eckhard, Qi Fu, Jonas Schulwitz, Mariia Merko, Mingshi Li, Wolfgang Kleist, Christof Hättig, Martin Muhler, Baoxiang Peng
    Angew. Chem. Int. Ed., 60, 6807-6815 (2021). and Angew. Chem., 60, 6807-6815 (2021).

  25. Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics
    Özlem Yönder, Gunnar Schmitz, Christof Hättig, Rochus Schmid, Paulo Debiagi, Christian Hasse, Andrea Locaspi, Tiziano Faravelli
    J. Phys. Chem. A, 124 , 9626-9637 (2020).

  26. Anchoring of palladium nanoparticles on N-doped mesoporous carbon
    Lisa Warczinski, Bin Hu, Till Eckhard, Baoxiang Peng, Martin Muhler, Christof Hättig
    Phys. Chem. Chem. Phys., 22, 21317-21325 (2020).

  27. Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
    Rasmus Faber, Simone Ghidinelli, Christof Hättig, Sonia Corinai
    J. Chem. Phys., 153, 114105 (2020).

  28. Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation
    Alireza Marefat Khah, Peter Reinholdt, Patrick Nuernberger, Jacob Kongsted, and Christof Hättig
    J. Chem. Theory Comput., 16, 5203-5211 (2020).

  29. Implementation of the Iterative Triples Model CC3 for Excitation Energies using Pair Natural Orbitals and Laplace Transformation Techniques
    Marius S. Frank, Gunnar Schmitz, and Christof Hättig
    J. Chem. Phys., 153, 034109 (2020).

  30. Comparison of Reaction Field Schemes for Coupling Continuum Solvation Models with Wavefunction Methods for Excitation Energies
    Sarah Karbalaei Khani, Alireza Marefat Khah, and Christof Hättig
    J. Chem. Theory Comput., 16, 4554-4564 (2020).

  31. Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding
    Jing Liu, Christof Hättig, and Sebastian Höfener
    J. Chem. Phys., 152, 184103 (2020).

  32. TURBOMOLE
    Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani, Michael Diedenhofen, Marius S. Frank, Yannick J. Franzke, Filipp Furche, Robin Grotjahn, Michael E. Harding, Christof Hättig, Arnim Hellweg, Benjamin Helmich-Paris, Christof Holzer, Uwe Huniar, Martin Kaupp, Alireza Marefat Khah, Sarah Karbalaei Khani, Thomas Müller, Fabian Mack, Brian D. Nguyen, Shane M. Parker, Eva Perlt, Dmitrij Rappoport, Kevin Reiter, Saswata Roy, Matthias Rückert, Gunnar Schmitz, Marek Sierka, Enrico Tapavicza, David P. Tew, Christoph van Wüllen, Vamsee K. Voora, Florian Weigend, Artur Wodynski, and Jason M. Yu
    J. Chem. Phys., 152, 184107 (2020).
    note the supplementary material to this article (for internal access klick here)

  33. Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials
    Alireza Marefat Khah, Peter Reinholdt, Jógvan Magnus Olsen, Jacob Kongsted, and Christof Hättig
    J. Chem. Theory Comput., 16, 1373-1381 (2020).

  34. A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters
    L. Warczinski and C. Hättig
    Phys. Chem. Chem. Phys., 21, 21577-21587 (2019).
    please, note the Correction to this article.

  35. Picosecond timescale tracking of pentacene triplet excitons with chemical sensitivity
    R. Costantini, R. Faber, A. Cossaro, L. Floreano, A. Verdini, C. Hättig, A. Morgante, S. Coriani, M. Dell'Angela
    Comm. Phys., 2, 56 (2019).

  36. Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives
    David P. Tew, Christof Hättig, and Nora K. Graf
    Phys. Chem. Chem. Phys., 21, 14063-14072 (2019).

  37. Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(3P))
    Özlem Yönder, Christof Hättig
    Fuel, 241, 851-860 (2019).

  38. UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: a Coupled Cluster Study in Vacuo and in Aqueous Solution
    Sarah Karbalaei Khani, Rasmus Faber, Fabrizio Santoro, Christof Hättig, and Sonia Coriani
    J. Chem. Theory Comput.,15, 1242-1254 (2019).

  39. Influence of biomass torrefaction parameters on fast pyrolysis products under flame-equivalent conditions
    S. Pielsticker, G. Möller, B. Gövert, T. Kreitzberg, O. Hatzfeld, Ö. Yönder, V. Angenent, C. Hättig, R. Schmid, R. Kneer
    Biomass and Bioenergy,199, 392-410 (2018).

  40. How a linear triazene photoisomerizes in a volume-conserving fashion
    Alireza Marefat Khah, Lena Grimmelsmann, Johannes Knorr, Patrick Nuernberger, Christof Hättig
    Phys. Chem. Chem. Phys.,20, 28075-28087 (2018).

  41. Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)
    Alireza Marefat Khah, Sarah Karbalaei Khani, and Christof Hättig
    J. Chem. Theory Comput.,14, 4640-4650 (2018).

  42. Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2
    Chetana Badala Viswanatha, Benjamin Helmich-Paris and Christof Hättig
    Phys. Chem. Chem. Phys., 20, 21051-21061 (2018)

  43. COSMO-RI-ADC(2) excitation energies and excited state gradients
    Sarah Karbalaei Khani, Alireza Marefat Khah and Christof Hättig
    Phys. Chem. Chem. Phys., 20, 16354-16363 (2018).

  44. A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory
    Marius S. Frank and Christof Hättig
    J. Chem. Phys., 148, 134102 (2018).

  45. Combining Accuracy and Efficiency: An incremental Focal-Point Method Based on Pair Natural Orbitals
    Benjamin Fiedler, Gunnar Schmitz and Christof Hättig, and Joachim Friedrich
    J. Chem. Theory Comput, 13, 6023-6042 (2017).

  46. On the accuracy of explicitly correlated local PNO-CCSD(T)
    Gunnar Schmitz and Christof Hättig
    J. Chem. Theory Comput, 13, 2623-2633 (2017).

  47. Ultrafast Dynamics of a Triazene: Excited-State Pathways and the Impact of Binding to the Minor Groove of DNA and Further Biomolecular Systems
    Lena Grimmelsmann, Alireza Marefat Khah, Christian Spies, Christof Hättig, and Patrick Nuernberger
    J. Phys. Chem. Lett., 8, 1986-1992 (2017).

  48. The PNO-MP2 gradient and its application to molecular geometry optimisations
    Marius S. Frank, Gunnar Schmitz and Christof Hättig
    Mol. Phys., 115, 343-356 (2017).

  49. Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
    Gunnar Schmitz and Christof Hättig
    J. Chem. Phys., 145, 234107 (2016).

  50. Explicitly correlated second-order Møller-Plesset Perturbation Theory in a Divide-Expand-Consolidate (DEC) context
    Yang Min Wang, Christof Hättig, Simen Reine, Edward Valeev, Thomas Kjaergaard, Kasper Kristensen
    J. Chem. Phys., 144, 204112 (2016).

  51. Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations
    Carl-Mikael Suomivuori, Nina Winter, Christof Hättig, Dage Sundholm, Kaila Ville
    J. Chem. Theory Comput., 12, 2644-2651 (2016).

  52. Origin-independent two-photon circular dichroism calculations in coupled cluster theory
    Daniel H. Friese, Christof Hättig, and Antonio Rizzo
    Phys. Chem. Chem. Phys, 18, 13683-13692 (2016).

  53. Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States
    Benjamin Helmich-Paris, Christof Hättig, and Christoph van Wüllen
    J. Chem. Theory Comput., 12, 1892-1904 (2016).

  54. Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation
    Nora K. Graf, Daniel H. Friese, Nina O. C. Winter and Christof Hättig
    J. Chem. Phys., 143, 244108 (2015).

  55. Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations
    Dalibor Hršak, Alireza Marefat Khah, Ove Christiansen, and Christof Hättig
    J. Chem. Theory Comput., 11, 3669-3678 (2015).

  56. Toward Assessment of Density Functional for Vibronic Coupling in Two-Photon Absorption: A Case Study of 4-Nitroaniline
    Robert Zalesny, Guangjun Tian, Christof Hättig, Wojciech Bartkowiak, Hans Ågren
    J. Comput. Chem., 36, 1124-1131 (2015).

  57. Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants
    Daniel H. Friese, Lisa Törk, and Christof Hättig
    J. Chem. Phys., 141, 194106 (2014).

  58. Explicitly correlated PNO-MP2 and PNO-CCSD and its application to the S66 set and large molecular systems
    Gunnar Schmitz, Christof Hättig and David P. Tew
    Phys. Chem. Chem. Phys., 16, 22167-22178 (2014).

  59. A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules
    Benjamin Helmich and Christof Hättig
    Comput. Theor. Chem., 1040-1041, 35-44 (2014).

  60. Bidentate cycloimidate palladium complexes with aliphatic and aromatic anagostic bonds
    Stephan Schöler, Maike H. Wahl, Nicole I. C. Wurster, Arik Puls, Christof Hättig, and Gerald Dyker
    Chem. Commun., 50, 5909-5911 (2014).

  61. Theoretical Study on Noncovalent Interactions in the Carbon Nanotube-Formic Acid Dimer System
    Piotr Okrasinski, Zdzislaw Latajka, and Christof Hättig
    J. Phys. Chem. C, 118, 4483-4488 (2014).

  62. Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation
    Daniel H. Friese and Christof Hättig
    Phys. Chem. Chem. Phys, 16, 5942-5951 (2014).

  63. A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies
    Benjamin Helmich and Christof Hättig
    J. Chem. Phys., 139, 084114 (2013).

  64. The DALTON quantum chemistry program system
    Kestutis Aidas, Celestino Angeli, Keld Bak, Vebjørn Bakken, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pål Dahle, Erik Dalskov, Ulf Ekström, Thomas Enevoldsen, Janus Eriksen, Patrick Ettenhuber, Berta Fernandez, Lara Ferrighi, Heike Fliegl, Luca Frediani, Emmanuel Fromage, Kasper Hald, Asger Halkier, Christof Hättig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Stinne Høst, Ida-Marie Høyvik, Branislav Jansik, Hans Jørgen Jensen, Dan Jonsson, Poul Jørgensen, Joanna Kauczor, Sheela Kirpekar, Thomas Kjærgaard, Wim Klopper, Stefan Knecht, Rika Kobayashi, Jacob Kongsted, Henrik Koch, Andreas Krapp, Kasper Kristensen, Andrea Ligabue, Ola Lutnæs, Juan Melo, Kurt Mikkelsen, Christian Neiss, Christian Nielsen, Patrick Norman, Jeppe Olsen, Jógvan Magnus Olsen, Anders Osted, Martin Packer, Filip Pawlowski, Thomas Bondo Pedersen, Patricio Provasi, Simen Reine, Zilvinas Rinkevicius, Torgeir Ruden, Kenneth Ruud, Vladimir Rybkin, Pawel Salek, Claire Samson, Alfredo Sanchez de Meras, Trond Saue, Stephan Sauer, Bernd Schimmelpfennig, Kristian Sneskov, Arnfinn Steindal, Kristian Sylvester-Hvid, Peter Taylor, Andrew Teale, Erik Tellgren, David Tew, Andreas Thorvaldsen, Lea Thøgersen, Olav Vahtras, Mark Watson, David Wilson, Hans Ågren
    WIREs Comput Mol Sci, doi: 10.1002/wcms.1172 (2013).

  65. TURBOMOLE
    Filipp Furche, Reinhart Ahlrichs, Christof Hättig, Wim Klopper, Marek Sierka, Florian Weigend
    WIREs Comput Mol Sci, doi: 10.1002/wcms.1162 (2013).

  66. Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants
    Kristian Sneskov, Jógvan Magnus Haugaard Olsen, Tobias Schwabe, Christof Hättig, Ove Christiansen and Jacob Kongsted
    Phys. Chem. Chem. Phys, 15, 7567-7576 (2013).

  67. A O(N3) scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs
    Gunnar Schmitz and Benjamin Helmich and Christof Hättig
    Mol. Phys., 111, 2463-2476 (2013).

  68. Analytic molecular Hessian calculations for CC2 and MP2 combined with the resolution of identity approximation
    Daniel H. Friese and Christof Hättig and Jörg Koßmann
    J. Chem. Theory Comput., 9, 1469-1480 (2013)

  69. A combined experimental and computational study on the adsorption and reactions of NO on rutile TiO2
    Dorothee Stodt and Heshmat Noei and Christof Hättig and Yuemin Wang
    Phys. Chem. Chem. Phys., 15, 466-472 (2013)

  70. Investigation of Interstitial Hydrogen and related Defects in ZnO
    Jörg Koßmann and Christof Hättig
    Phys. Chem. Chem. Phys., 14, 16392-16399 (2012)

  71. Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data
    Nina O. C. Winter, Nora K. Graf, Samuel Leutwyler and Christof Hättig
    Phys. Chem. Chem. Phys., 15, 6623-6630 (2012)

  72. Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N2 on the rutile (110) surface
    Dorothee Stodt and Christof Hättig
    J. Chem. Phys., 137,114705 (2012)

  73. PERI-CC2: A Polarizable Embedded RI-CC2 Method
    Tobias Schwabe, Kristian Sneskov, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Ove Christiansen, and Christof Hättig
    J. Chem. Theory Comput., 8, 3274-3283 (2012)

  74. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals
    Christof Hättig, David Tew, and Benjamin Helmich
    J. Chem. Phys., 136, 204105 (2012)

  75. Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation
    Daniel H. Friese, Nina O. C. Winter, Patrick Balzerowski, Raffael Schwan, and Christof Hättig
    J. Chem. Phys., 136, 174106 (2012)

  76. Auxiliary basis sets for density-fitted correlated wavefunction calculations: Weighted core-valence and ECP basis sets for post-d elements
    Christof Hättig, Gunnar Schmitz, and Jörg Koßmann
    Phys. Chem. Chem. Phys., 14, 6549-6555 (2012)

  77. Pair natural orbitals in explicitly-correlated second order Møller-Plesset theory
    David P. Tew and Christof Hättig
    Int. J. Quant. Chem., 113, 224-229 (2013)

  78. Prediction of Vibrational Frequencies of Possible Intermediates and Side Products of the Methanol Synthesis on ZnO(0001) by Ab Initio Calculations
    Jörg Koßmann, Guido Roßmüller, and Christof Hättig
    J. Chem. Phys., 136, 034706 (2012)

  79. Local pair natural orbitals for excited states
    Benjamin Helmich and Christof Hättig
    J. Chem. Phys. , 135, 214106 (2011)

  80. Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation
    Daniel H. Friese, Christof Hättig, Kenneth Ruud
    Phys. Chem. Chem. Phys. , 14, 1175-1184 (2012)

  81. Explicitly correlated electrons in molecules
    Christof Hättig, Wim Klopper, Andreas Köhn, and David P. Tew
    Chem. Rev. , 112, 4 (2012)

  82. Quartic scaling analytical gradients of scaled opposite-spin CC2
    Nina O. C. Winter and Christof Hättig
    Chem. Phys. , 401, 217-227 (2012)

  83. Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals
    David P. Tew, Benjamin Helmich, Christof Hättig
    J. Chem. Phys. , 135, 074107 (2011)

  84. The MP2-F12 Method in the Turbomole Program Package
    Rafal A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper, David P. Tew
    J. Comput. Chem., 32, 2492-2513 (2011)

  85. Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs
    Nina O. C. Winter and Christof Hättig
    J. Chem. Phys., 134, 184101 (2011)

  86. The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study
    Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka
    J. Comput. Chem., 32, 1217-1227 (2011)

  87. Oxidation of 2-Propanol by Peroxo Titanium Complexes: A Combined Experimental and Theoretical Study
    Daniel H. Friese, Christof Hättig, Markus Rohe, Klaus Merz, André Rittermeier, Martin Muhler
    J. Phys. Chem. C, 114, 19415-19418 (2010)

  88. Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
    Jun Yang and Christof Hättig
    Z. Phys. Chem. - Int. J. Res. Phys. Chem. & Chem. Phys., 224, 383-395 (2010)

  89. Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
    Sebastian Höfener, Christof Hättig, Wim Klopper
    Z. Phys. Chem. - Int. J. Res. Phys. Chem. & Chem. Phys., 224, 695-708 (2010)

  90. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
    Wim Klopper, Rafal A. Bachorz, Christof Hättig, David P. Tew
    Theo. Chem. Acc., 126, 289-304 (2010)

  91. Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12
    Christof Hättig, David P. Tew, Andreas Köhn
    J. Chem. Phys., 132, 231102 (2010)

  92. Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne
    Wim Klopper, Rafal A. Bachorz, David P. Tew, Christof Hättig
    Phys. Rev. A, 81, 022503 (2010)

  93. Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions
    Mikkel Bo Hansen, Ove Christiansen, Christof Hättig
    J. Chem. Phys., 131, 154101 (2009)

  94. Photophysics of the Trp-Gly dipeptide: Role of electron and proton transfer processes for efficient excited-state deactivation
    Dorit Shemesh, Christof Hättig, Wolfgang Domcke
    Chem. Phys. Lett., 482, 38-43 (2009)

  95. Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3• + CH4 Reactions
    Wim Klopper, Rafal A. Bachorz, David P. Tew, Jorge Aguilera-Iparraguirre, Yannick Carissan, Christof Hättig
    J. Phys. Chem. A, 113, 11679-11684 (2009)

  96. Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets
    Jun Yang and Christof Hättig
    J. Chem. Phys., 131, 074102 (2009)

  97. Preferential pathways for light-trapping involving β-ligated chlorophylls
    Teodor Silviu Balaban, Paula Braun, Christof Hättig, Arnim Hellweg, Jan Kern, Wolfram Saenger, Athina Zouni
    Biochim. Biophys. Acta-Bioener., 1787, 1254-1265 (2009)

  98. Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): A combined experimental and theoretical study
    Martin Kunat, Franziska Traeger, David Silber, Henshan Qiu, Yuemin Wang, Andre C. van Veen, Christoph Wöll, Piotr M. Kowalski, Bernd Meyer, Christof Hättig, Dominik Marx
    J. Chem. Phys., 130, 144703 (2009)

  99. Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models
    Jun Yang and Christof Hättig
    J. Chem. Phys., 130, 124101 (2009)

  100. A Density Functional Study of the Methanol Synthesis at an Oxygen Vacancy on the Polar ZnO(000-1) Surface
    Guido Rossmüller, Volker Kleinschmidt, Jörg Kossmann, Christof Hättig
    J. Phys. Chem. C, 113, 1418-1425 (2009)

  101. Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
    Arnim Hellweg, Sarah A. Grün, Christof Hättig
    Phys. Chem. Chem. Phys., 10, 4119-4127 (2008)

  102. Diagonal orbital-invariant explicitly-correlated coupled-cluster method
    David P. Tew, Wim Klopper, Christof Hättig
    Chem. Phys. Lett., 452, 326-332 (2008)

  103. On the internal rotations in p-cresol in its ground and first electronically excited states
    Arnim Hellweg and Christof Hättig
    J. Chem. Phys., 127, 024307 (2007)

  104. Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model
    Christian Neiss and Christof Hättig
    J. Chem. Phys., 126, 154101 (2007)

  105. Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level
    Timo Fleig, Stefan Knecht, Christof Hättig
    J. Phys. Chem. A, 111, 5482-5491 (2007)

  106. Quintuple-ζ quality coupled-cluster correlation energies with tripe-ζ basis sets
    David P. Tew, Wim Klopper, Christian Neiss, Christof Hättig
    Phys. Chem. Chem. Phys., 9, 1921-1930 (2007)

  107. Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
    Arnim Hellweg, Christof Hättig, Sebastian Höfener, Wim Klopper
    Theo. Chem. Acc., 117, 587-597 (2007)

  108. Intramolecular Charge-Transfer Mechanism in Quinolidines: The Role of the Amino-Twist Angle
    Christof Hättig, Arnim Hellweg, Andreas Köhn,
    J. Am. Chem. Soc., 128, 15672-15682 (2006)

  109. Optical properties of N-Succinimidyl bithiophene and the effects of the binding to biomolecules: Comparison between coupled-cluster, time-dependent density functional theory calculations and experiments
    E. Fabiano, F. Della Sala, S. Lattante, M. Anni, G. Sotgiu, G. Barbarella, C. Hättig, R. Cingolani, and G. Gigli,
    J. Phys. Chem. B, 110, 18651-18660 (2006)

  110. Femtosecond pump/probe photoelectron spectroscopy of isolated C60 negative ions
    Oli Th. Ehrler, Ji Ping Yang, Christof Hättig, Andreas-N. Unterreiner and Horst Hippler, Manfred M. Kappes
    J. Chem. Phys., 125, 074311 (2006)

  111. Extensions of r12 corrections to CC2-R12 for excited states
    Christian Neiss, Christof Hättig, Wim Klopper
    J. Chem. Phys., 125, 064111 (2006)

  112. Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)
    Heike Fliegl, Christof Hättig, Wim Klopper,
    Intern. J. Quant. Chem., 106, 2306-2317 (2006)

  113. Microwave and theoretical investigation of the internal rotation in m-cresol
    Arnim Hellweg, Christof Hättig, Ilona Merke, Wolfgang Stahl
    J. Chem. Phys., 124, 204305 (2006)

  114. Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole
    Andrzej L. Sobolewski, Wolfgang Domcke, Christof Hättig,
    J. Phys. Chem. A, 110, 6301-6306 (2006)

  115. High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results
    Magdalena Pecul, Filip Pawlowski, Poul Jørgensen, Andreas Köhn, Christof Hättig
    J. Chem. Phys., 124, 114101 (2006)

  116. Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density functional response theory
    Martin J. Paterson, Ove Christiansen, Filip Pawlowski, Poul Jørgensen, Christof Hättig, Trygve Helgaker, Pawel Salek
    J. Chem. Phys., 124, 054322 (2006)

  117. Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation
    Christof Hättig, Arnim Hellweg, Andreas Köhn,
    Phys. Chem. Chem. Phys., 8, 1159-1169 (2006)

  118. Density dependence of electric properties of binary mixtures of inert gases
    Antonio Rizzo, Sonia Coriani, Domenico Marchesan, Javier Lopez Cacheiro, Berta Fernandez, Christof Hättig,
    Mol. Phys., 104, 305-318 (2006)

  119. Coupled-cluster response theory with linear r12 corrections: The CC2-R12 model for vertical excitation energies
    Heike Fliegl, Christof Hättig, Wim Klopper,
    J Chem. Phys., 124, 044112 (2006)

  120. Structure optimizations for excited states with correlated second-order methods: CC2, CIS(D∞), and ADC(2)
    Christof Hättig
    Adv. Quant. Chem., 50, 37-60 (2005)

  121. Tautomeric selectivity of the excited-state lifetime of guanine-cytosine base pairs: the role of electron and proton transfer processes
    Andrzej L. Sobolewski, Wolfgang Domcke and Christof Hättig,
    Proceed. Natl. Acad. Sci. USA 102, 17903-17906 (2005)

  122. The accuracy of ab initio molecular geometries for systems containing second-row atoms
    Sonia Coriani, Domenico Marchesan, Jürgen Gauss Christof Hättig, Trygve Helgaker, Poul Jørgensen,
    J. Chem. Phys. 123, 184107 (2005)

  123. The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3
    Filip Pawlowski, Poul Jørgensen, Christof Hättig
    Chem. Phys. Lett. 413, 272-279 (2005)

  124. Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled-cluster triples model CC3
    Stinne Høst, Poul Jørgensen, Andreas Köhn, Filip Pawlowski, Wim Klopper, Christof Hättig,
    J. Chem. Phys. 123, 094303 (2005)

  125. The Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3
    Filip Pawlowski, Poul Jørgensen, Christof Hättig
    Adv. Quant. Chem. 48, 9-21 (2005)

  126. Excited-State Intramolecular Protron Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces
    Adelia J. A. Aquino, Hans Lischka, Christof Hättig
    J. Phys. Chem. A 109, 3201-3208 (2005)

  127. Coupled-cluster theory with simplified linear r12 corrections: The CCSD(R12) model
    Heike Fliegl, Christof Hättig, and Wim Klopper
    J. Chem. Phys. 122, 084107 (2005)

  128. Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
    Christof Hättig
    Phys. Chem. Chem. Phys. 7, 59-66 (2005)

  129. Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
    Jacob Kongsted, Thomas Bondo Pedersen, Mikkel Strange, Anders Osted, Aage E. Hansen, Kurt V. Mikkelsen, Filip Pawlowski, Poul Jørgensen, Christof Hättig
    Chem. Phys. Lett. 401, 385-392 (2005)

  130. The Cotton-Mouton effect of Neon and Argon gases revisited: a benchmark study using highly correlated coupled cluster wave functions
    Antonio Rizzo, Miháli Kállay, Jürgen Gauss, Filip Pawlowski, Poul Jørgensen, Christof Hättig
    J. Chem. Phys. 121, 9461-9473 (2004)

  131. The hyperpolarizability of the Ne atom using the approximate coupled cluster triples model CC3
    Filip Pawlowski, Poul Jørgensen and Christof Hättig
    Chem. Phys. Lett. 391, 27-32 (2004)

  132. On the nature of the low-lying singlet states of 4-(dimethyl-amino)-benzonitrile
    Andreas Köhn and Christof Hättig
    J. Am. Chem. Soc. 126, 7399-7410 (2004)

  133. Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3
    Filip Pawlowski, Poul Jørgensen and Christof Hättig
    Chem. Phys. Lett. 389, 412-420 (2004).

  134. Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon, and argon
    Javier Lopez Cacheiro, Berta Fernandez, Domenico Marchesan, Sonia Coriani, Christof Hättig, Antonio Rizzo
    Mol. Phys. 102, 101-110 (2004).

  135. Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
    Andreas Köhn and Christof Hättig
    J. Chem. Phys. 119, 5021-5036 (2003)

  136. Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene
    Heike Fliegl, Andreas Köhn, Christof Hättig, Reinhart Ahlrichs
    J. Am. Chem. Soc. 125, 9821-9827 (2003)

  137. Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas
    Christof Hättig, Javier Lopez Cacheiro, Berta Fernandez, Antonio Rizzo
    Mol. Phys. 101, 1983-1995 (2003)

  138. Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation
    Christof Hättig
    J. Chem. Phys. 118, 7751-7761 (2003)

  139. OPEP: A tool for the optimal partitioning of electric properties
    János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen, and Claude Millot
    J. Comput. Chem. 24, 997-1008 (2003)

  140. A Lagrangian, integral-density direct formulation of the analytic CCSD and CCSD(T) gradients
    Kasper Hald, Asger Halkier, Poul Jørgensen, Sonia Coriani, Christof Hättig, Trygve Helgaker
    J. Chem. Phys. 118, 2985-2998 (2003)

  141. Calculation of frequency dependent polarizabilities using the approximate coupled-cluster triples model CC3
    Kasper Hald, Filip Pawlowski, Poul Jørgensen and Christof Hättig
    J. Chem. Phys. 118, 1292-1300 (2003)

  142. Transition moments and excited state first-order properties in the second-order coupled cluster model CC2 using the resolution of the identity approximation
    Christof Hättig and Andreas Köhn
    J. Chem. Phys. 117, 6939-6951 (2002)

  143. The effect of intermolecular interactions on the electric properties of helium and argon. Part III: Quantum statistical calculations of the dielectric second virial coefficients.
    Antonio Rizzo, Christof Hättig, Berta Fernandez, Henrik Koch
    J. Chem. Phys. 117, 2609-2618 (2002) and Vir. J. Nano. Sci. Tech. 6 (2002)

  144. Comment on: ``Efficient calculation of canonical MP2 energies'', [P. Pulay, S. Saebø, K. Wolinski, Chem. Phys. Lett. 344, (2001) 543-552]
    Andreas Köhn and Christof Hättig
    Chem. Phys. Lett. 358, 350-353 (2002).

  145. Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene
    Christof Hättig and Kasper Hald
    Phys. Chem. Chem. Phys. 4, 2111-2118 (2002).

  146. First-order properties for triplet excited states in the approximated Coupled Cluster model CC2 using an explicitly spin coupled basis
    Christof Hättig, Andreas Köhn, Kasper Hald
    J. Chem. Phys. 116, 5401-5410 (2002) and Vir. J. Nano. Sci. Tech. 5 (2002)

  147. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
    Florian Weigend, Andreas Köhn, and Christof Hättig
    J. Chem. Phys. 116, 3175-3183 (2002)

  148. CC3 triplet excitation energies using an explicit spin coupled excitation space
    Kasper Hald, Christof Hättig, Jeppe Olsen, and Poul Jørgensen
    J. Chem. Phys. 115, 3545-3552 (2001)

  149. Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space
    Kasper Hald, Christof Hättig, Poul Jørgensen
    J. Chem. Phys. 113, 7765-7772 (2000)

  150. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
    Christof Hättig and Florian Weigend
    J. Chem. Phys. 113, 5154-5161 (2000)

  151. Linear Response CC2 triplet excitation energies
    Kasper Hald, Christof Hättig, Danny L. Yeager, Poul Jørgensen
    Chem. Phys. Lett. 328, 291-301 (2000)

  152. Gauge-origin independent magneto-optical activity within coupled cluster response theory
    Sonia Coriani, Christof Hättig, Poul Jørgensen, Trygve Helgaker
    J. Chem. Phys. 113, 3561-3572 (2000)

  153. Ab initio study of the electric-field-gradient-induced birefringence of a polar molecule: CO
    Antonio Rizzo, Sonia Coriani, Asger Halkier, Christof Hättig
    J. Chem. Phys. 113, 3077-3087 (2000)

  154. Distributed first and second order hyperpolarizabilities and their application in an improved method to calculate macroscopic nonlinear optical susceptibilities of molecular crystals
    Heribert Reis, M. G. Papadopoulos, Christof Hättig, Janós G. Ángyán, R. W. Munn
    J. Chem. Phys. 112, 6161-6172 (2000)

  155. Correlated frequency-dependent first hyperpolarizability of small push-pull conjugated chains
    Denis Jacquemin, Benoit Champagne, Christof Hättig
    Chem. Phys. Lett. 319, 327-334 (1999)

  156. The effect of intermolecular interactions on the electric properties of helium and argon. Part II: The dielectric, refractivity, Kerr and hyperpolarizability second virial coefficients
    Henrik Koch, Christof Hättig, Helena Larsen, Jeppe Olsen, Poul Jørgensen, Berta Fernandez, Antonio Rizzo
    J. Chem. Phys. 111, 10108-10118 (1999)

  157. The effect of intermolecular interactions on the electric properties of helium and argon. Part I: Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2
    Christof Hättig, Helena Larsen, Jeppe Olsen, Poul Jørgensen, Henrik Koch, Berta Fernandez, Antonio Rizzo
    J. Chem. Phys. 111, 10099-10107 (1999)

  158. The electric-field-gradient-induced birefringence of Helium, Neon, Argon and SF6
    Sonia Coriani, Christof Hättig, Antonio Rizzo
    J. Chem. Phys. 111, 7828-7836 (1999)

  159. Dispersion coefficients for polarizabilities, and first and second hyperpolarizabilities using full configuration interaction theory
    Helena Larsen, Jeppe Olsen, Christof Hättig,
    Chem. Phys. Lett. 307, 235-243 (1999)

  160. Polarizabilities and first hyperpolarizabilities of HF, Ne and BH from full configuration interaction and coupled cluster calculations
    Helena Larsen, Jeppe Olsen, Christof Hättig, Poul Jørgensen, Ove Christiansen, Jürgen Gauss
    J. Chem. Phys. 111, 1917-1925 (1999)

  161. Gauge invariant coupled cluster response theory
    Thomas Bondo Pedersen, Henrik Koch, Christof Hättig
    J. Chem. Phys. 110, 8318-8327 (1999)

  162. Ab initio calculation of the frequency-depndent interaction induced hyperpolarizability of Ar2
    Berta Fernandez, Christof Hättig, Henrik Koch, Antonio Rizzo
    J. Chem. Phys. 110, 2672-2682 (1999)

  163. Comment on: ``Response to Comment on: ``Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?'' ' '', [J. Chem. Phys. 107, 10823 (1997)]
    Christof Hättig, Henrik Koch and Poul Jørgensen
    J. Chem. Phys. 109, 9204 (1998)

  164. Coupled cluster investigation of the electric-field-gradient-induced birefringence of H2, N2, CH4 and C2H4
    Sonia Coriani, Christof Hättig, Poul Jørgensen, Antonio Rizzo, and Kenneth Ruud
    J. Chem. Phys. 109, 7176-7184 (1998)

  165. Dispersion coefficients for second hyperpolarizabilities using coupled cluster cubic response theory
    Christof Hättig and Poul Jørgensen
    Adv. Quant. Chem. 35, 111-148 (1999)

  166. Dispersion formulas for the second hyperpolarizability components
    Christof Hättig
    Chem. Phys. Lett. 296, 245-252 (1998)

  167. Ground and excited state polarizabilities and dipole transition moments of benzene from coupled cluster response theory
    Ove Christiansen, Christof Hättig and Poul Jørgensen
    Spectrochimica Acta Part A 55, 509-524 (1999)

  168. Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory
    Christof Hättig, Ove Christiansen, Sonia Coriani and Poul Jørgensen
    J. Chem. Phys. 109 9237-9243 (1998)

  169. Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals
    Christof Hättig and Poul Jørgensen
    J. Chem. Phys. 109 9219-9236 (1998)

  170. Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: systematic studies of electron correlation, basis set errors and vibrational contributions
    Ove Christiansen, Christof Hättig and Jürgen Gauss
    J. Chem. Phys. 109, 4745-4757 (1998).

  171. Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory
    Christof Hättig and Poul Jørgensen
    Theor. Chem. Acc. 100 230-240 (1998)

  172. Comment on: ``Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?'', [J. Chem. Phys. 107, 10823 (1997)]
    Christof Hättig, Henrik Koch and Poul Jørgensen
    J. Chem. Phys. 109, 3293-3295 (1998)

  173. A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties of BH
    Helena Larsen, Christof Hättig, Jeppe Olsen and Poul Jørgensen
    Chem. Phys. Lett. 291, 536-546 (1998).

  174. Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2 and CH4
    Christof Hättig and Poul Jørgensen
    J. Chem. Phys. 109, 2762-2778 (1998).

  175. Dispersion formulas for hyperpolarizability averages
    Christof Hättig
    Mol. Phys.94, 455-460 (1998).

  176. Coupled cluster response calculations of twophoton transition probability rate constants for helium, neon and argon
    Christof Hättig, O. Christiansen, and P. Jørgensen
    J. Chem. Phys. 108, 8355-8359 (1998).

  177. Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals
    C. Hättig, O. Christiansen, and P. Jørgensen
    J. Chem. Phys. 108, 8331-8354 (1998).

  178. TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the Halogen Anions F-, Cl-, Br-, I-
    Christof Hättig and Bernd Artur Heß
    J. Chem. Phys. 108, 3863-3870 (1998).

  179. Estimate of the experimental static hyperpolarizability of Neon based on coupled cluster response calculations
    Christof Hättig and Poul Jørgensen
    Chem. Phys. Lett. 283, 109-113 (1998).

  180. Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory
    Christof Hättig, Ove Christiansen, and Poul Jørgensen
    Chem. Phys. Lett. 282, 139-146 (1998).

  181. Coupled Cluster calculations of Verdet Constants
    Sonia Coriani, Christof Hättig, Poul Jørgensen, Asger Halkier, and Antonio Rizzo
    Chem. Phys. Lett. 281, 445-451 (1998).

  182. Calculation of Total Photoabsorption Cross Sections of Ar, Kr, N2 and CO
    Nicola Stein, Christof Hättig, and Bernd Artur Heß
    Chem. Phys. 225, 309-317 (1997)

  183. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy
    Ove Christiansen, Christof Hättig, and Poul Jørgensen
    Intern. J. Quant. Chem. 68, 1-52 (1998)

  184. Cauchy moments and dispersion coefficients using coupled cluster linear response theory
    Christof Hättig, Ove Christiansen, and Poul Jørgensen
    J. Chem. Phys. 107, 10592-10598 (1997)

  185. Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory
    Christof Hättig, Ove Christiansen, Henrik Koch, Poul Jørgensen
    Chem. Phys. Lett. 269, 428-434 (1997)

  186. On the calculation of derivatives for Coulomb-type interaction energies and general anisotropic pair potentials
    Christof Hättig
    Chem. Phys. Lett. 268, 521-530 (1997)

  187. Intermolecular Interaction Energies by Topologically Partitioned Electric Properties. II. Dispersion energies in one-centre and multicentre multipole expansions
    Christof Hättig, Georg Jansen, Bernd Artur Heß, and Janós G. Ángyán,
    Mol. Phys. 91, 145-160 (1997)

  188. Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies
    Christof Hättig
    Chem. Phys. Lett. 260, 341-351 (1997)

  189. TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the triplebonded molecules CO, N2, CN-, and NO+
    Christof Hättig and Bernd Artur Heß
    J. Chem. Phys. 105, 9948-9965 (1996)

  190. Transferability of topologically partitioned polarizabilities: the case of n-alkanes
    Anthony J. Stone, Christof Hättig, Georg Jansen, and Janós G. Ángyán,
    Mol. Phys. 89, 595-605 (1996)

  191. Ab initio study of the individual interaction energy components in the ground state of the mercury dimer
    Christian Kunz, Christof Hättig, and Bernd Artur Heß
    Mol. Phys. 89, 139-156 (1996)

  192. Topologically Partitioned Dynamic Polarizabilities Using the Theory of Atoms in Molecules
    Christof Hättig, Georg Jansen, Bernd Artur Heß, and Janós G. Ángyán,
    Can. J. Chem. 74, 976-987 (1996)

  193. Intermolecular Interaction Energies by Topologically Partitioned Electric Properties. I. Electrostatic and Induction Energies in One-Centre and Multi-Centre Multipole Expansions
    Georg Jansen, Christof Hättig, Bernd Artur Heß, and Janós G. Ángyán,
    Mol. Phys. 88, 69-92 (1996)

  194. TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the noble gases Ar, Kr, Xe and Rn
    Christof Hättig and Bernd Artur Heß
    J. Phys. Chem. 100, 6243-6348 (1996)

  195. Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation
    Christof Hättig and Bernd Artur Heß
    Chem. Phys. Lett. 233, 359-370 (1995)

  196. Distributed polarizabilities using the topological theory of atoms in molecules
    János G. Ángyán, Georg Jansen, Michel Loos, Christof Hättig, and Bernd Artur Heß
    Chem. Phys. Lett. 219, 267-273 (1994)

  197. Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions
    Christof Hättig and Bernd Artur Heß
    Mol. Phys. 81, 813-824 (1994)

Other articles by group members

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  1. New light on proton transfer: Spectral and kinetic signature of a transient Eigen complex
    Niklas Sülzner
    Chem, 10, 3276-3278 (2024).

  2. Nonadiabatic Molecular Dynamics Simulations Provide Evidence for Coexistence of Planar and Nonplanar Intramolecular Charge Transfer Structures in Fluorazene
    Michal Andrzej Kochman
    J. Phys. Chem. A, 128, 6685-6694 (2024).

  3. Nonadiabatic molecular dynamics simulations shed light on the timescale of furylfulgide photocyclisation
    Michal Andrzej Kochman
    New J. Chem., 48, 14327-14335 (2024).

  4. Solubility of Mono-Aminiacridines
    Ali Ghiami-Shomami, Sofja Tshepelevitsh, Eliise Tammekivi, Mihkel Ilisson, Aton Mastitski, Agnes Kütt, Lauri Toom, Ivo Leito
    ChemistySelect, 8, e202300835 (2023).

  5. Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets
    Gunnar Schmitz and Bastian Schnieder
    J. Comput. Chem., 44, 732-744 (2022).

  6. Ultrafast X-ray photoelectron diffraction from free molecules: Simulation of diffraction profiles from transient intermediates in the elimination reaction of C2H4I2
    S. Minemoto, J. H. Mun, T. Teramoto, A. Ygishita, S. Tsuru
    J. Elec. Spec. Rel. Phen., 258, 147221 (2022).

  7. Ultrafast transient absorption and solvation of a super-photoacid in acetoneous environments
    Johannes Knorr, Niklas Sülzner, Bastian Geissler, Christian Spiess, Alexander Grandjean, Roger-Jan Kutta, Gregor Jung, and Patrick Nuernberger
    Photochem. Photobiol. Sci., 21, 2179-2192 (2022).

  8. Excited-State Proton Transfer Dynamics of a Super-Photoacid in Acetone-Water Mixtures
    Niklas Sülzner, Bastian Geissler, Alexander Grandjean, Gregor Jung, and Patrick Nuernberger
    ChemPhotoChem, 6, e202200041 (2022).

  9. Basic studies toward ultrafast soft x-ray photoelectron diffraction; its application to probing local structure in iodobenzene
    T. Teramoto, S. Minemoto, T. Majima, T. Mizuno, J. H. Mun, A. Ygishita, P. Decleva, S. Tsuru
    Structural Dynamics - US , 9, 024303 (2022).

  10. X-ray transient absorption reveals the 1Au(nπ*) state of pyrazine in electronic relaxation
    Valeriu Scutelnic, Shota Tsuru, Mátyás Pápai, Zheyue Yand, Michael Epshtein, Tian Xue, Eric Haugen, Yuki Kobayashi, Anna I. Krylov, Klaus B. Møller, Sonia Coriani, Stephen R. Leone
    Nature Communications, 12, 5003 (2021).

  11. Structure and properties of bimetallic titanium and vanadium oxide clusters
    Benjamin Helmich, Marek Sierka, Jens Döbler and Joachim Sauer
    Phys. Chem. Chem. Phys, 16, 8441-8447 (2014).

  12. Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride
    A. Daniel Boese, Georg Jansen, Martin Torheyden, Sebastian Höfener, and Wim Klopper
    Phys. Chem. Chem. Phys, 13, 1230-1238 (2011).

Data publications

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  1. Raw data for: "Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water"
    Shota Tsuru, Bikramjit Sharma, and Christof Hättig, Dominik Marx
    TUDOdata (2024). https://doi.org/10.17877/RESOLV-2024-m2kiewcc

  2. HyATrax v1.0.0
    Bastian Schnieder, Rochus Schmid, Christof Hättig
    Zenodo (2024). https://doi.org/10.5281/zenodo.12526535

  3. Raw Data to " A Computational Chemistry Study on the Evolution of Oxygen Functional Groups During Char Burnout"
    Bastian Schnieder, Christof Hättig, Gunnar Schmitz, Rochus Schmid, Özlem Yönder
    Zenodo (2024). https://doi.org/10.5281/zenodo.10514181

  4. Raw Data to "On the Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States"
    Niklas Sülzner and Christof Hättig
    Zenodo (2023). https://doi.org/10.5281/zenodo.10256897

  5. Raw Data to "Performance of the COSMO solvation model for photoacidity and basicity in water"
    Ali Ghiami Shomami and Christof Hättig
    Zenodo (2023). https://doi.org/10.5281/zenodo.7792022

  6. Raw Data to "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water"
    Niklas Sülzner and Christof Hättig
    Zenodo (2023). https://doi.org/10.5281/zenodo.7594763

  7. Raw Data to "Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2"
    Niklas Sülzner and Christof Hättig
    Zenodo (2022). https://doi.org/10.5281/zenodo.6598713

  8. Raw Data to "Prediction of acid pKa values in the solvent acetone based on COSMO‐RS"
    Niklas Sülzner, Julia Haberhauer, Christof Hättig, and Arnim Hellweg
    Zenodo (2022). https://doi.org/10.5281/zenodo.5676010

Theses

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  1. A Combined Experimental and Theoretical Study on Hydroxypyrene Super-Photoacids
    PhD Thesis Niklas Sülzner (2023)
    (from web portal of the RUB library)

  2. Implementation of the Frozen Density Embedding method in combination with Pair Natural Orbitals
    PhD Thesis Robert S. Treß (2022)
    (from web portal of the RUB library)

  3. Quantum Chemical Investigation of Catalytic Cycles on Spinel CoFe2O4(001) Surfaces
    PhD Thesis Arjeta Rushiti (2022)
    (from web portal of the RUB library)

  4. Atomistic Multiscale Modeling of Char Combustion Reactions
    PhD Thesis Özlem Yönder (2021)
    (from web portal of the RUB library)

  5. Computational study of metal-support interactions for carbon-supported palladium nanoparticles
    PhD Thesis Lisa Warczinski (2020)
    (from web portal of the RUB library)

  6. Implementation of COSMO- & PE-PNO-CC2 and their Application to Organic Molecules
    MSc Thesis Matthias Rückert (2019)
    (not available in electronic form)

  7. Polarizable Embedded ADC(2) gradients and DNA-confinement effects on the electronically excited-state relaxation pathways of Berenil
    PhD Thesis Alireza Marefat Khah (2019)
    (from web portal of the RUB library)

  8. Analyzing Solvent Effects on Halogen-bonded Ion Pairs with Wavefunction Methods Combined with COSMO
    PhD Thesis Sarah Karbalaei Khani (2019)
    (from web portal of the RUB library)

  9. Implementation of Coupled Cluster Excitation Energies and Gradients using Pair Natural Orbitals
    PhD Thesis Marius Frank (2019)
    (from web portal of the RUB library)

  10. Ab initio calculations for the reaction mechanisms of polycyclic aromatic hydrocarbons with O(3P)
    MSc Thesis Özlem Yönder (2017)
    (not available from web portal of the RUB library)

  11. Chiral fluorescence and phosphorescence
    MSc Thesis Chetana Badala Viswanatha (2017)
    (not available from web portal of the RUB library)

  12. A computational study of the first electronic excited state of Berenil in solutions
    MSc Thesis Alireza Marefat Khah (2016)
    (not available from web portal of the RUB library)

  13. CD-Spektren als Sonde für die Phenyl-Torsion in 4-Phenyldihydropyranen
    BSc Thesis Niklas Sülzner (2016)
    (not available from web portal of the RUB library)

  14. Explizit korrelierte lokale Korrelationsmethoden unter Verwendung von paarspezifischen natürlichen Orbitalen
    PhD Thesis Gunnar Schmitz (2016)
    (from web portal of the RUB library)

  15. Paarspezifische natürliche Orbitale zur effizienten Berechnung von Coupled-Cluster-Anregungsenergien
    PhD Thesis Benjamin Helmich (2014)
    (from web portal of the RUB library)

  16. Dichtefunktional- und Wellenfunktionsrechnungen zum Mechanismus der Methanolsynthese an ZnO
    PhD Thesis Guido Rossmüller (2013)
    (from web portal of the RUB library)

  17. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergie
    PhD Thesis Daniel Friese (2012)
    (from web portal of the RUB library)

  18. Untersuchung des Adsorptionsverhaltens von Stickoxiden und H2O2 auf der Rutil-(110)-TiO2-Oberfläche
    PhD Thesis Dorothee Stodt (2012)
    (from web portal of the RUB library)

  19. Berechnung harmonischer und anharmonischer Kraftkonstanten für das Ameisensäuredimer
    MSc Thesis Nora Graf (2012)
    (not available in electronic form)

  20. Implementierung und Anwendung einer niedrig skalierenden PNO-MP2-Methode
    MSc Thesis Gunnar Schmitz (2012)
    (not available in electronic form)

  21. Berechnung der Schwingungsspektren von Adsorbaten auf Zinkoxidoberflächen und von Defekten in ZnO
    PhD Thesis Jörg Koßmann (2012)
    (from web portal of the RUB library)

  22. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustäde groß Moleküle
    PhD Thesis Nina Winter (2011)
    (from web portal of the RUB library)

  23. Untersuchung des Adsorptionsverhaltens von kleinen Moleküen auf der Rutil-(110)-TiO2-Oberfläche
    MSc Thesis Dorothee Stodt (2009)
    (not available from web portal of the RUB library)

  24. Ab initio-Berechnungen von Schwingungsfrequenzen f\"ur eingebettete Zinkoxid-Cluster
    MSc Thesis Jörg Koßmann (2007)
    (not available from web portal of the RUB library)

  25. Gleichgewichtsstrukturen des Adenin-Thymin-Basenpaares im Grund- und ersten angeregten Zustand
    MSc Thesis Nina Winter (2007)
    (not available from web portal of the RUB library)

Reviews, Book Chapter, Published Lecture Notes

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  1. Ab initio theory for accurate spectroscopic constands and molecular properties
    David P. Tew, Wim Klopper, Rafal A. Bachorz, Christof Hättig,
    in: Handbood of High-Resolution Spectroscopie F. Merkt and M. Quack (Eds.), Jon Wiley & Sons, Chichester 2011, ISBN 10 0470066539

  2. Explicitly Correlated Coupled-Cluster Theory
    David P. Tew, Christof Hättig, Rafal A. Bachorz, and W. Klopper
    in Recent Progress in Coupled Cluster Methods: Theory and Appllications Eds. Petr Carsky, Josef Paldus and Jiri Pittner, Publication Series Challenges and Advances in Computational Chemistry and Physics, Vol. 11, 2010, Springer, Berlin, Germany.

  3. Electronic Structure: Hartree-Fock and Correlation Methods
    Christof Hättig
    in Multiscale Simulation Methods in Molecular Sciences, Eds. J. Grotendorst, N. Attig, S. Blügel, D. Marx, Publication Series of the John von Neumann Institute for Computing (NIC), Vol. 42, 2009, John von Neumann Institute for Computing, Jülich, Germany.

  4. Accurate NLO properties for small molecules. Methods and results
    Ove Christiansen, Sonia Coriani, Jürgen Gauss, Christof Hättig, Poul Jørgensen, Filip Pawlowski, Antonio Rizzo
    in Non-Linear Optical Properties of Matter, Eds. Manthos G. Papadopoulos, Andrzej Sadlej, Jerzy Leszscynski, Publication Series Challenges and Advances in Computational Chemistry and Physics, Vol. 1, 2006, Springer, Berlin, Germany.

  5. Coupled cluster methods
    Christof Hättig
    Nachrichten aus der Chemie, 54, 280-281 (2006)

  6. Beyond Hartree-Fock: MP2 and Coupled-Cluster Methods for Large Systems
    Christof Hättig
    in Computational Nanoscience: Do It Yourself!, Eds. Johannes Grotendorst, Stefan Blügel, Dominik Marx, Publication Series of the John von Neumann Institute for Computing (NIC), Vol. 31, 2006, John von Neumann Institute for Computing, Jülich, Germany.

  7. Accurate Coupled Cluster Calculation of Nonlinear Optical Properties of Molecules
    Christof Hättig
    in Nonlinear Optical Responses of Molecules, Solids and Liquids: Methods and Applications, Ed. Manthos G. Papadopoulos,
    Research Signpost 2003.

Other Lectures Notes

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  1. Theorie der Chemischen Bindung (restricted access)
    Christof Hättig
    Lecture notes (in german) for a lecture on the concepts of molecular quantum mechanics and theortical chemistry given in the second year of the Bachelor of Science in Chemistry program

  2. Workshop on Theoretical Chemistry in Mariapfarr 2011 - Explicitly Correlated Methods (restricted access)
    David P. Tew, Andreas Köhn, Christof Hättig, Arne Lüchow, Hans-Joachim Werner,
    scientific organization: Wim Klopper

  3. NIC Winter School 2009 - Multiscale Simulation Methods in Molecular Sciences
    Godehard Sutmann, Peter Kratzer, Christof Hättig, Rudolf Zeller, Anthony T. Paxton, Mark E. Tuckermann, Walter Thiel, James Kermode et al., Thomas Hammerschmidt and Ralf Drautz, Jörg Behler, Phivos Mavropoulos, Stefan Müller, Ken-ichi Nomura et al., Christine Peter and Kurt Kremer, Christoph Junhans et al., Burghard Dünweg, Timo Strunk et al., Markus Elstner and Qiang Cui, Peter L.k Freddolino et al., Arnold Reusken, Stefan Goedecker, Bernd Mohr, Bernd Körfgen and Inge Gutheil
    organization: J. Grotendort, N. Attig, S. Blügel, D. Marx
    Download server of Forschungszentrum Jülich

  4. Anwendung mathematischer Verfahren in der Chemie (restricted access)
    Christof Hättig
    Lecture notes (in german) for a lecture in mathematics given in the second year of the Bachelor of Science in Chemistry program

  5. NIC Winter School 2006 - Computational Nanoscience: Do It Yourself!
    Volker Staemmler, Thomas Müller, Robert O. Jones, Bernd Meyer, Stefan Blügel, Gustav Bihlmayer, Phivos Mavropoulos and Nikos Papanikolaou, Godehard Sutmann, Dominik Marx, Christof Hättig, Peter H. Dederichs et al., Christof Friedrichs and Arno Schindlmayer, Nikos Doltsinis, Rudol Zeller, Daniel Wortmann, Bernd Mohr, Bernd Körfgen
    organization: J. Grotendort, S. Blügel, D. Marx
    Download server of Forschungszentrum Jülich

  6. Workshop on Theoretical Chemistry in Mariapfarr 2006 - Molecular Properties
    John F. Stanton, Trygve Helgaker, Christof Hättig, Kenneth Ruud
    scientific organization: Jürgen Gauss

  7. Winter School in Theoretical Chemistry 2005 - Nanophotonics
    Filipp Furche, Christof Hättig, Markuu Leskelä, Jeppe Olsen, Sergei Tretiak, Artur Zrenner
    organization: Dage Sundholm