http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lischka, H. (Corresponding author) ; Shepard, R. ; Müller, T.FZJ* ; Szalay, P. G. ; Pitzer, R. M. ; Aquino, A. J. A. ; Araújo do Nascimento, M. M. ; Barbatti, M. ; Belcher, L. T. ; Blaudeau, J.-P. ; Borges, I. ; Brozell, S. R. ; Carter, E. A. ; Das, A. ; Gidofalvi, G. ; González, L. ; Hase, W. L. ; Kedziora, G. ; Kertesz, M. ; Kossoski, F. ; Machado, F. B. C. ; Matsika, S. ; do Monte, S. A. ; Nachtigallová, D. ; Nieman, R. ; Oppel, M. ; Parish, C. A. ; Plasser, F. ; Spada, R. F. K. ; Stahlberg, E. A. ; Ventura, E. ; Yarkony, D. R. ; Zhang, Z.
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
The journal of chemical physics 152(13), 134110 - (2020) [10.1063/1.5144267]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Balasubramani, S. G. ; Chen, G. P. ; Coriani, S. ; Diedenhofen, M. ; Frank, M. S. ; Franzke, Y. J. ; Furche, F. ; Grotjahn, R. ; Harding, M. E. ; Hättig, C. ; Hellweg, A. ; Helmich-Paris, B. ; Holzer, C. ; Huniar, U. ; Kaupp, M. ; Marefat Khah, A. ; Karbalaei Khani, S. ; Müller, T.FZJ* ; Mack, F. ; Nguyen, B. D. ; Parker, S. M. ; Perlt, E. ; Rappoport, D. ; Reiter, K. ; Roy, S. ; Rückert, M. ; Schmitz, G. ; Sierka, M. ; Tapavicza, E. ; Tew, D. P. ; van Wüllen, C. ; Voora, V. K. ; Weigend, F. ; Wodyński, A. ; Yu, J. M. (Corresponding author)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
The journal of chemical physics 152(18), 184107 - (2020) [10.1063/5.0004635]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene
Journal of chemical theory and computation 13(6), 2612 - 2622 (2017) [10.1021/acs.jctc.7b00156]2017   Files BibTeX | EndNote: XML, Text | RIS

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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of computational chemistry 37(5), 506 - 541 (2016) [10.1002/jcc.24221]2016   Files BibTeX | EndNote: XML, Text | RIS

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Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p -Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study
The journal of physical chemistry <Washington, DC> / A 120(9), 1625 - 1636 (2016) [10.1021/acs.jpca.5b12393]2016   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Photo-double-ionization of ethylene and acetylene near threshold
Physical review / A 89(1), 013403 (2014) [10.1103/PhysRevA.89.013403]2014   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
The journal of chemical physics 141(7), 074105 (2014) [10.1063/1.4892060]2014   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
Theoretical chemistry accounts 133(8), 1511 (2014) [10.1007/s00214-014-1511-8]2014   Files BibTeX | EndNote: XML, Text | RIS

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Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K_2TCNE_2 Complex
ChemPhysChem 15(1), 165 - 176 (2014) [10.1002/cphc.201300784]2014   Files BibTeX | EndNote: XML, Text | RIS

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The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
Angewandte Chemie / International edition 52(9), 2581 - 2584 (2013) [10.1002/anie.201207671]2013   Files BibTeX | EndNote: XML, Text | RIS

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Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
The journal of physical chemistry <Washington, DC> / A 117(13), 2790 - 2799 (2013) [10.1021/jp400401f]2013   Files BibTeX | EndNote: XML, Text | RIS

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Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
Molecular physics 111, 1 - 12 (2013) [10.1080/00268976.2013.813590]2013 BibTeX | EndNote: XML, Text | RIS

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Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
Journal of the American Chemical Society 134, 13662 - 13669 (2012) [10.1021/ja3028845]2012 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Report Gibbon, P.FZJ* ; Arnold, L.FZJ* ; Brömmel, D.FZJ* ; Chihaia, V.FZJ* ; Grießbach, S.FZJ* ; Halver, R.FZJ* ; Hoffmann, L.FZJ* ; Karmakar, A.FZJ* ; Meinke, J.FZJ* ; Mohanty, S.FZJ* ; Müller, T.FZJ* ; Schiller, A.FZJ* ; Sutmann, G.FZJ* ; Zimmermann, O.FZJ*
High-Level Support Initiative of the JSC Simulation Laboratories 2011
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Berichte des Forschungszentrums Jülich 30 p. (2012)2012   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Chemical reviews 112, 108 - 181 (2012) [10.1021/cr200137a]2012 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lischka, H. ; Müller, T.FZJ* ; Szalay, P. G. ; Shavitt, I. ; Pitzer, R. M. ; Shepard, R.
Columbus - a program system for advanced multireference theory calculations
Wiley Interdisciplinary Reviews: Computational Molecular Science 1, 191 - 199 (2011) [10.1002/wcms.25]2011 BibTeX | EndNote: XML, Text | RIS

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Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method
Physical Chemistry Chemical Physics 12, 12719 - 12726 (2010) [10.1039/c0cp00174k]2010 BibTeX | EndNote: XML, Text | RIS

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Azomethane: Nonadiabatic Photodynamical Simulations in Solution
The journal of physical chemistry <Washington, DC> / A 114, 12585 - 12590 (2010) [10.1021/jp108844g]2010 BibTeX | EndNote: XML, Text | RIS

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Does Stacking Restrain the Photodynamics of Individual Nucleobases?
Journal of the American Chemical Society 132, 8261 - 8263 (2010) [10.1021/ja1029705]2010 BibTeX | EndNote: XML, Text | RIS

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The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Chemical physics 375, 110 - 117 (2010) [10.1016/j.chemphys.2010.07.034]2010 BibTeX | EndNote: XML, Text | RIS

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Ab Initio Study of the VUV-Induced Multistate Photodynamics of Formaldehyde
The journal of physical chemistry <Washington, DC> / A 114, 11436 - 11449 (2010) [10.1021/jp106777z]2010 BibTeX | EndNote: XML, Text | RIS

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Toward an Improved Ground State Potential Energy Surface of Ozone
The journal of physical chemistry <Washington, DC> / A 114, 9927 - 9935 (2010) [10.1021/jp104182q]2010 BibTeX | EndNote: XML, Text | RIS

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Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media
The journal of physical chemistry <Washington, DC> / A 114, 6757 - 6765 (2010) [10.1021/jp103101t]2010 BibTeX | EndNote: XML, Text | RIS

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Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
Physical Chemistry Chemical Physics 12, 6896 - 6920 (2010) [10.1039/c002859b]2010 BibTeX | EndNote: XML, Text | RIS

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Large-Scale Parallel Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited
The journal of physical chemistry <Washington, DC> / A 113, 12729 - 12740 (2009) [10.1021/jp905254u]2009 BibTeX | EndNote: XML, Text | RIS

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Kein Mangel an Rechenzeit
Nachrichten aus der Chemie 57, 663 - 666 (2009) [10.1002/nadc.200966342]2009 BibTeX | EndNote: XML, Text | RIS

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The Accuracy of Molecular Bond Lengths Computed by Multireference Electronic Structure Methods
Chemical physics 349, (2008) [10.1016/j.chemphys.2008.03.009]2008 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Tarasenko, A. ; Jastrabik, L. ; Müller, T.FZJ*
Surface diffusion of particles adsorbed on an inhomogeneous lattice with two non-equivalent sites
Surface science 601, 4001 - 4004 (2007) [10.1016/j.susc.2007.04.030]2007 BibTeX | EndNote: XML, Text | RIS

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Modeling diffusion on heterogeneous lattices: Derivation of general analytical expressions and verification for a two-dimensional square lattice
Physical review / B 75(8), 085401 (2007) [10.1103/PhysRevB.75.085401]2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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On the ground and some low-lying excited states of ScB: A multiconfigurational study
The journal of chemical physics 126, 214311 (2007) [10.1063/1.2741522]2007   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Atom diffusion in a simple cubic lattice: Real-space renormalization group and Monte Carlo calculations
Physical review / B 73(24), 245419 (2006) [10.1103/PhysRevB.73.245419]2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Clar's sextet rule is a consequence of the sigma-electron framework
The journal of physical chemistry <Washington, DC> / A 110, 10135 - 10147 (2006) [10.1021/jp062917b]2006 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Müller, T.FZJ*
Modern Electron Correlation Methods in Quantum Chemistry
2006Computational Condensed Matter Physics : Lecture Manuscripts of the 37th Spring School of the Institute of Solid State Research ; this spring school was organized by the Institute of Solid State Research in the Forschungszentrum Jülich on March 6 -17, 2006 / ed.: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, R. G. Winkler. - Jülich, 2006. - (Schriften des Forschungszentrums Jülich . Reihe Materie und Material / Matter and Material ; 32). - 3-89336-430-7. - S. A10.1 - A10.15 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book Müller, T.FZJ*
Basis Sets, Accuracy, and Calibration in Quantum Chemistry
2006NIC Series Volume 31 : Computational Nanoscience: Do It Yourself!Lecture Notes, Johannes Grotendorst, Stefan Blügel, Dominik Marx, chapter 2, p. 19-43, Jülich : John von Neumann Institute for Computing, 2006. ISBN: 3-00-017350-1 Jülich : John von Neumann Institute for Computing, NIC series 31, 19-43 (2006)2006   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Novel Approach in Analyzing Aromaticity by Homo- and Isostructural Reactions: An ab Initio Study of Fluorobenzenes
The journal of physical chemistry <Washington, DC> / A 109, 10594 (2005) [10.1021/jp0532871]2005   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Coulomb hole in N2, CO and O2 deduced from X-ray scattering cross-sections
Molecular physics 102, 649 - 657 (2004) [10.1080/0026897041001695697]2004 BibTeX | EndNote: XML, Text | RIS

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Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD)
Theoretical chemistry accounts 111, (2004) [10.1007/s00214-003-0530-7]2004 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Müller, T.FZJ*
Parallel DFT in TURBOMOLE, Linear Algebra
2004High Performance Computing in Chemistry / ed.: J. Grotendorst. - Jülich, FZJ, John von Neumann Institute for Computing, 2004. - (NIC series ; 25). - 3-00-013618-5. - S. 83 - 107 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kovacevic, B. ; Baric, D. ; Maksic, Z. ; Müller, T.FZJ*
The Origin of Aromaticity: Important Role of the Sigma Framework in Benzene
ChemPhysChem 5, 1352 - 1364 (2004) [10.1002/cphc.200400061]2004 BibTeX | EndNote: XML, Text | RIS

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Dominant Role of the pi Framework in Cyclobutadiene
The journal of physical chemistry <Washington, DC> / A 108, 9126 - 9133 (2004) [10.1021/jp0489626]2004   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Potential-energy surfaces for charge exchange between singly charged ions and a LiF surface
Physical review / A 68(3), 032902 (2003) [10.1103/PhysRevA.68.032902]2003   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Antol, I. ; Eckert-Maksic, M. ; Müller, T.FZJ* ; Dallos, M. ; Lischka, H.
Valence and Rydberg states of protonated formaldehyde
Chemical physics letters 374, 587 - 593 (2003) [10.1016/0009-2614(03)00770-X]2003 BibTeX | EndNote: XML, Text | RIS

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MR-CISD and MR-AQCC calculation of excited states of Malonaldehyde: Geometry optimizations using analytical energy gradient methods and a systematic investigation of reference configuration sets
Collection of Czechoslovak chemical communications 68, 447 - 462 (2003) [10.1135/cccc20030447]2003 BibTeX | EndNote: XML, Text | RIS

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Electron correlation effects in N2 and CO studied by X-ray scattering and CISD calculations
Molecular physics 100, 2839 - 2847 (2002) [10.1080/00268970210125359]2002 BibTeX | EndNote: XML, Text | RIS