Peer-Reviewed Publications

    2024:

  1. P,T-odd weak neutral current interactions in the TlF molecule
    Timo Fleig
    Phys Rev A 109 (2023) 022807

    2023:

  2. Candidate molecules for next-generation searches of hadronic CP-violation
    Aurelien Marc, Mickael Hubert, Timo Fleig
    Phys Rev A 108 (2023) 062815

  3. The Suppressed Electric Quadrupole Moment of Thulium Atomic Clock States
    Timo Fleig
    Phys Rev A 107 (2023) 032816

    2022:

  4. Spectroscopic and Electric Properties of the TaO+ Molecule Ion for the Search of New Physics: A Platform for Identification and State Control
    Ayaki Sunaga and Timo Fleig
    J Quant Spectrosc Radiat Transf 288 (2022) 108229

  5. Electric dipole moments due to nuclear Schiff moment interactions: A reassessment of the atoms 129Xe, 199Hg, and the molecule 205TlF
    Mickael Hubert and Timo Fleig
    Phys Rev A 106 (2022) 022817

    2021:

  6. Theoretical Aspects of Radium-Containing Molecules Amenable to Assembly from Laser-Cooled Atoms for New Physics Searches
    Timo Fleig and David DeMille
    New J Phys 23 (2021) 113039

  7. P,T-Odd Interactions in Atomic 129Xe and Phenomenological Applications
    Timo Fleig and Martin Jung
    Phys Rev A 103 (2020) 012807

    2020:

  8. The DIRAC Code for Relativistic Molecular Calculations
    T. Saue, R. Bast, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher, I. A. Aucar, R. Di Remigio, K. G. Dyall, E. Eliav, E. Fasshauer, T. Fleig, L. Halbert, E. D. Hedegard, B. Helmich-Paris, M. Ilias, C. Jacob, S. Knecht, J. K. Laerdahl, M. L. Vidal, M. K.Nayak, M. Olejniczak, J. M. H. Olsen, M. Pernpointner, B. Senjean, A. Shee, A. Sunaga, J. N. P. van Stralen
    J. Chem. Phys. 152 (2020) 204104

  9. P,T-Violating and Magnetic Hyperfine Interactions in Atomic Thallium
    Timo Fleig and Leonid V. Skripnikov
    Symmetry 12 (2020) 498

    2019:

  10. P,T-Odd Tensor-Pseudotensor Interactions in atomic 199Hg and 225Ra
    Timo Fleig
    Phys Rev A 99 (2019) 012515

    2018:

  11. Model-independent determinations of the electron EDM and the role of diamagnetic atoms
    Timo Fleig and Martin Jung
    J High Energy Phys 07 (2018) 012

    2017:

  12. P,T-Odd and Magnetic Hyperfine Interaction Constants and Excited-State Lifetime for HfF+
    Timo Fleig
    Phys Rev A 96 (2017) 040502(R)

  13. TaO+: A Candidate Molecular Ion for Searches of Physics Beyond the Standard Model
    Timo Fleig
    Phys Rev A 95 (2017) 022504

    2016:

  14. In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded
    Malika Denis and Timo Fleig
    J Chem Phys 145,21 (2016) 214307

  15. TaN, a molecular system for probing P- and T-violating hadron physics
    Timo Fleig, Malaya K. Nayak and Mikhail G. Kozlov
    Phys Rev A 93 (2016) 012505

    2015:

  16. Theoretical Study on ThF+, a prospective system in search of time-reversal violation
    Malika Denis, Morten N. Pedersen, Hans Jørgen Aa. Jensen, Andre Severa Pereira Gomes, Malaya K. Nayak, Stefan Knecht, and Timo Fleig
    New J Phys 7 (2015) 043005

    2014:

  17. Electron Electric Dipole Moment and Hyperfine Interaction Constants for ThO
    Timo Fleig and Malaya K. Nayak
    J Mol Spectrosc 300 (2014) 16-21

    2013:

  18. General Active Space Commutator-Based Coupled Cluster Theory of General Excitation Rank for Electronically Excited States. Implementation and Application to ScH
    Mickael Hubert, Jeppe Olsen, Jessica Loras, and Timo Fleig
    J Chem Phys 139 (2013) 194106

  19. Electron Electric Dipole Moment Interaction Constant for HfF+ From Relativistic Correlated All-Electron Theory
    Timo Fleig and Malaya K. Nayak
    Phys Rev A 88 (2013) 032514

    2012:

  20. Excitation Energies from Relativistic Coupled-Cluster of General Excitation Rank. Initial implementation and application to the Si atom and the molecules XH, X={As, Sb, Bi}
    Mickael Hubert, Lasse K. Sørensen, Jeppe Olsen, and Timo Fleig
    Phys Rev A 86 (2012) 012503

  21. Relativistic Quantum Chemistry on Quantum Computers
    Libor Weis, Jakub Visnak, Timo Fleig, Stefan Knecht, Trond Saue, Luuk Visscher, and Jiri Pittner
    Phys Rev A 85 (2012) 030304

  22. Invited Review: Relativistic Wavefunction-Based Electron Correlation Methods
    Timo Fleig
    Chem Phys 395 (2012) 2-15

    2011:

  23. Zero Field Splitting in the chalcogen diatomics using relativistic correlated wave-function methods
    Jean-Batiste Rota, Stefan Knecht, Timo Fleig, D Ganyushin, Trond Saue, Frank Neese, and Hélène Bolvin
    J Chem Phys 135 (2011) 114106

  24. Two- and four-Component Relativistic Generalized Active Space Coupled-Cluster Method. Implementation and application to BiH
    Lasse K. Sørensen, Jeppe Olsen, and Timo Fleig
    J Chem Phys 134 (2011) 214102

    2010:

  25. The Electronic Structure of the Triiodide Ion from Relativistic Correlated Calculations: A Comparison of Different Methodologies
    André Severo Pereira Gomez, Lucas Visscher, Hélène Bolvin, Trond Saue, Stefan Knecht, Timo Fleig, and Ephraim Eliav
    J Chem Phys 133 (2010) 064305

  26. A Relativistic Four- and Two-component Generalized-Active-Space Coupled Cluster Method
    Lasse K. Sørensen, Timo Fleig, and Jeppe Olsen
    Z Phys Chem 224 (2010) 671-680

  27. Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion, a proposed system for ultracold reactive collisions
    Stefan Knecht, Lasse K. Sørensen, Hans Jørgen Aa. Jensen, Timo Fleig, and Christel M. Marian
    J Phys B: At Mol Opt Phys 43 (2010) 055101

  28. Large-Scale Parallel Configuration Interaction. II. Two- and four-component double-group general active space implementation with application to BiH
    Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig
    J Chem Phys 132 (2010) 014108

    2009:

  29. Four-component relativistic Coupled Cluster and Configuration Interaction calculations on the ground and excited states of the RbYb molecule.
    Lasse K. Sørensen, Stefan Knecht, Timo Fleig, and Christel M. Marian
    J Phys Chem A 113,45 (2009) 12607-12614

  30. Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine.
    Mihajlo Etinski, Timo Fleig, and Christel M. Marian
    J Phys Chem A 113,43 (2009) 11809-11816

  31. Theoretical Investigation of the Excited States of 2-Nitrobenzyl and 4,5-Methylendioxy-2-nitrobenzyl Caging Groups
    Klaus Schaper, Mihajlo Etinski, and Timo Fleig
    Photochem Photobiol 85 (2009) 1075-1081

  32. Spectroscopic and Electric Properties of the LiCs Molecule: A Coupled Cluster Study Including Higher Excitations
    Lasse K. Sørensen, Timo Fleig, and Jeppe Olsen
    J Phys B: At Mol Opt Phys 42 (2009) 165102

  33. Trendbericht 2008: Relativistische Quantenchemie
    Timo Fleig
    Nachrichten aus der Chemie 57,3 (2009) 310-311

    2008:

  34. Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration.
    Matthias Busker, Michael Nispel, Thomas Häber, Karl Kleinermanns, Mihajlo Etinski, and Timo Fleig
    Chem Phys Chem 9 (2008) 1570-1577

  35. A Direct Relativistic Four-Component Multi-Configuration Self-Consistent-Field Method for Molecules.
    Joern Thyssen, Timo Fleig, and Hans Jørgen Aa. Jensen
    J Chem Phys 129 (2008) 034109

  36. Time-reversal symmetry in general coupled cluster theory
    Timo Fleig
    Phys Rev A 77,6 (2008) 062503

  37. Instability of the Al42- 'all-metal aromatic' ion and its implications
    Daniel Lambrecht, Timo Fleig, and Thomas Sommerfeld
    J Phys Chem A 112,13 (2008) 2855-2862
    Reply to "Comment on 'Instability of the Al42- 'all-metal aromatic' ion and its implications'"
    J Phys Chem A (2008) 7986

  38. Large-Scale Parallel Configuration Interaction. I. Non-Relativistic and Scalar-Relativistic General Active Space Implementation with Application to (Rb-Ba)+
    Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig
    J Chem Phys 128,1 (2008) 014108

  39. A theoretical and experimental study of the double photoionisation of molecular bromine and a new double ionisation mechanism
    Timo Fleig, David Edvardsson, Simon T. Banks, and John H. D. Eland
    Chem Phys 343 (2008) 270-280

    2007:

  40. Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level
    Timo Fleig, Stefan Knecht, and Christof Hättig
    J Phys Chem A 111,25 (2007) 5482-5491

  41. A Relativistic 4-Component General-Order Multi-Reference Coupled-Cluster Method. Initial Implementation and Application to HBr
    Timo Fleig, Lasse K. Sørensen, and Jeppe Olsen
    Theo Chem Acc 118,2 (2007) 347-356

    2006:

  42. The Generalized Active Space Concept for the Relativistic Treatment of Electron Correlation III: Large-scale configuration interaction and multi-configuration self-consistent field four-component methods with application to UO2
    Timo Fleig, Hans Jørgen Aa. Jensen, Jeppe Olsen, and Lucas Visscher
    J Chem Phys 124,10 (2006) 104106

    2005:

  43. Spin-orbit resolved static polarizabilities of group 13 atoms. 4-Component relativistic configuration interaction and coupled cluster calculations
    Timo Fleig
    Phys Rev A 72,5 (2005) 052506

  44. Calculation of Electric Field Gradients based on Higher-Order Generalized Douglas-Kroll Transformations
    Frank Neese, Alexander Wolf, Timo Fleig, Markus Reiher, Bernd Artur Hess
    J Chem Phys 122 (2005) 204107

  45. Large-Scale Correlation Calculations in the Framework of the Spin-Free Dirac Formalism. The Au2 Molecule Revisited.
    Timo Fleig and Lucas Visscher
    Chem Phys 311 (2005) 113-120

    2003:

  46. Electric properties of the hydrogen iodide: Reexamination of correlation and relativistic effects
    Miroslav Ilias, Vladimir Kelloe, Timo Fleig, and Miroslav Urban
    Theo Chem Acc 110,3 (2003) 176-184

  47. The Generalized Active Space Concept for Correlated Relativistic All-Electron Wave Functions. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
    Timo Fleig, Jeppe Olsen, and Lucas Visscher
    J Chem Phys 119,6 (2003) 2963-2971

    2002:

  48. Electric Dipole Polarizabilities of the Halogen Atoms in 2Π1/2 and 2Π3/2 States: Scalar Relativistic and 2-Component CI Calculations
    Timo Fleig and Andrzej Sadlej
    Phys Rev A 65 (2002) 032506

  49. Kramers-Type Splitting in the X2Π and a2Σ- States of CH and CD Calculated in a Hund's Case (a) Basis
    Martin Kleinschmidt, Timo Fleig, and Christel M. Marian
    J Mol Spectrosc 211 (2002) 179-188

    2001:

  50. The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction,
    Timo Fleig, Jeppe Olsen, and Christel M. Marian
    J Chem Phys 114,11 (2001) 4775-4790

    1998:

  51. Relativistic ab initio calculations on PdH and PdD: The rovibronic spectra and rotational splittings
    Timo Fleig and Christel M. Marian
    J Chem Phys 108,9 (1998) 3517-3521

    1997:

  52. Spinor optimization for a relativistic two-component CASSCF program
    Timo Fleig, Christel M. Marian, and Jeppe Olsen
    Theo Chem Acc 97 (1-4) (1997) 125-135

    1996:

  53. Ab initio calculation of omega-splittings and rovibronic states of the PtH and PtD molecules
    Timo Fleig and Christel M. Marian
    J Mol Spectrosc 178 (1996) 1-9

    1994:

  54. Relativistic All-Electron ab initio calculations on the platinum hydride molecule
    Timo Fleig and Christel M. Marian
    Chem Phys Lett 222 (1994) 267-273