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Timo Fleig
Timo Fleig
University of Toulouse III Paul Sabatier
Dirección de correo verificada de irsamc.ups-tlse.fr - Página principal
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The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
T Fleig, J Olsen, CM Marian
The Journal of Chemical Physics 114 (11), 4775-4790, 2001
1502001
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2 …
T Fleig, J Olsen, L Visscher
The Journal of chemical physics 119 (6), 2963-2971, 2003
1372003
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 204104, 2020
1302020
Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine
M Etinski, T Fleig, CM Marian
The Journal of Physical Chemistry A 113 (43), 11809-11816, 2009
1262009
Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level
T Fleig, S Knecht, C Hättig
The Journal of Physical Chemistry A 111 (25), 5482-5491, 2007
1242007
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent …
T Fleig, HJA Jensen, J Olsen, L Visscher
The Journal of chemical physics 124 (10), 104106, 2006
1082006
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations
F Neese, A Wolf, T Fleig, M Reiher, BA Hess
The Journal of chemical physics 122 (20), 204107, 2005
962005
Invited review: Relativistic wave-function based electron correlation methods
T Fleig
Chemical Physics 395, 2-15, 2012
942012
Large-scale parallel configuration interaction. II. Two-and four-component double-group general active space implementation with application to BiH
S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 132 (1), 014108, 2010
892010
A direct relativistic four-component multiconfiguration self-consistent-field method for molecules
J Thyssen, T Fleig, HJA Jensen
The Journal of chemical physics 129 (3), 034109, 2008
792008
Electron electric dipole moment and hyperfine interaction constants for ThO
T Fleig, MK Nayak
Journal of Molecular Spectroscopy 300, 16-21, 2014
702014
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
T Fleig, LK Sørensen, J Olsen
Theoretical Chemistry Accounts 118 (2), 347-356, 2007
622007
Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to
S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 128 (1), 014108, 2008
582008
Electric dipole polarizabilities of the halogen atoms in and states: Scalar relativistic and two-component configuration-interaction calculations
T Fleig, AJ Sadlej
Physical Review A 65 (3), 032506, 2002
532002
In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded
M Denis, T Fleig
The Journal of Chemical Physics 145 (21), 214307, 2016
512016
Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule
LK Sørensen, S Knecht, T Fleig, CM Marian
The Journal of Physical Chemistry A 113 (45), 12607-12614, 2009
502009
Electron electric-dipole-moment interaction constant for HfF from relativistic correlated all-electron theory
T Fleig, MK Nayak
Physical Review A 88 (3), 032514, 2013
472013
Electronic and Vibrational Spectroscopy of 1‐Methylthymine and its Water Clusters: The Dark State Survives Hydration
M Busker, M Nispel, T Häber, K Kleinermanns, M Etinski, T Fleig
ChemPhysChem 9 (11), 1570-1577, 2008
462008
Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited
T Fleig, L Visscher
Chemical physics 311 (1-2), 113-120, 2005
452005
-odd and magnetic hyperfine-interaction constants and excited-state lifetime for
T Fleig
Physical Review A 96 (4), 040502, 2017
412017
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Artículos 1–20