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Invited review: Relativistic wave-function based electron correlation methods

Chemical physics, 2012-02, Vol.395, p.2-15

Fleig, Timo

2012

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In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded

The Journal of chemical physics, 2016-12, Vol.145 (21), p.214307-214307

2016

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Model-independent determinations of the electron EDM and the role of diamagnetic atoms

The journal of high energy physics, 2018-07, Vol.2018 (7), p.1-18, Article 12

2018

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Theoretical aspects of radium-containing molecules amenable to assembly from laser-cooled atoms for new physics searches

New journal of physics, 2021-11, Vol.23 (11), p.113039

2021

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Erratum: Theoretical aspects of radium-containing molecules amenable to assembly from laser-cooled atoms for new physics searches (2021 New J. Phys. 23 113039)

New journal of physics, 2021-12, Vol.23 (12), p.129602

2021

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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P , T -odd and magnetic hyperfine-interaction constants and excited-state lifetime for HfF

Physical review. A, 2017-10, Vol.96 (4), Article 040502

Fleig, Timo

2017

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P , T -Violating and Magnetic Hyperfine Interactions in Atomic Thallium

Symmetry (Basel), 2020-04, Vol.12 (4), p.498

2020

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Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11809-11816

2009

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Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-06, Vol.111 (25), p.5482-5491

2007

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TaO + as a candidate molecular ion for searches of physics beyond the standard model

Physical review. A, 2017-02, Vol.95 (2), Article 022504

Fleig, Timo

2017

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Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations

The Journal of chemical physics, 2005-05, Vol.122 (20), p.204107-204107

2005

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Theoretical study on ThF+, a prospective system in search of time-reversal violation

New journal of physics, 2015-04, Vol.17 (4), p.43005

2015

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The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2963-2971

2003

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P , T -odd weak neutral current interactions in the TlF molecule

Physical review. A, 2024-02, Vol.109 (2), Article 022807

Fleig, Timo

2024

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General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH

The Journal of chemical physics, 2013-11, Vol.139 (19), p.194106-194106

2013

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A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

The Journal of chemical physics, 2008-07, Vol.129 (3), p.034109-034109-14

2008

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Suppressed electric quadrupole moment of thulium atomic clock states

Physical review. A, 2023-03, Vol.107 (3), Article 032816

Fleig, Timo

2023

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P , T -odd tensor-pseudotensor interactions in atomic Hg 199 and Ra 225

Physical review. A, 2019-01, Vol.99 (1), Article 012515

Fleig, Timo

2019

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Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12607-12614

2009

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Electric dipole moments generated by nuclear Schiff moment interactions: A reassessment of the atoms Xe 129 and Hg 199 and the molecule TlF 205

Physical review. A, 2022-08, Vol.106 (2), Article 022817

2022

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The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction

The Journal of chemical physics, 2001-03, Vol.114 (11), p.4775-4790

2001

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A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr

Theoretical chemistry accounts, 2007-08, Vol.118 (2), p.347-356

2007

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The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies

The Journal of chemical physics, 2010-08, Vol.133 (6), p.064305-064305-12

2010

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Electronic and Vibrational Spectroscopy of 1-Methylthymine and its Water Clusters: The Dark State Survives Hydration

Chemphyschem, 2008-08, Vol.9 (11), p.1570-1577

2008

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Invited review: Relativistic wave-function based electron correlation methods

In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded

Model-independent determinations of the electron EDM and the role of diamagnetic atoms

Theoretical aspects of radium-containing molecules amenable to assembly from laser-cooled atoms for new physics searches

Erratum: Theoretical aspects of radium-containing molecules amenable to assembly from laser-cooled atoms for new physics searches (2021 New J. Phys. 23 113039)

The DIRAC code for relativistic molecular calculations

P , T -odd and magnetic hyperfine-interaction constants and excited-state lifetime for HfF

P , T -Violating and Magnetic Hyperfine Interactions in Atomic Thallium

Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine

Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level

TaO + as a candidate molecular ion for searches of physics beyond the standard model

Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations

Theoretical study on ThF+, a prospective system in search of time-reversal violation

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

P , T -odd weak neutral current interactions in the TlF molecule

General active space commutator-based coupled cluster theory of general excitation rank for electronically excited states: implementation and application to ScH

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

Suppressed electric quadrupole moment of thulium atomic clock states

P , T -odd tensor-pseudotensor interactions in atomic Hg 199 and Ra 225

Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule

Electric dipole moments generated by nuclear Schiff moment interactions: A reassessment of the atoms Xe 129 and Hg 199 and the molecule TlF 205

The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction

A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr

The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies

Electronic and Vibrational Spectroscopy of 1-Methylthymine and its Water Clusters: The Dark State Survives Hydration

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