Timo Fleig: search on Z-Library

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1

from relativistic correlated all-electron theory

Fleig, Timo, Nayak, Malaya K.

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 164 KB

english, 2013

2

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, Timo Fleig

Journal:

Year:

2008

Language:

english

File:

PDF, 399 KB

english, 2008

3

Ab InitioCalculation of Ω-Splittings and Rovibronic States of the PtH and PtD Molecules

Timo Fleig, Christel M. Marian

Journal:

Journal of Molecular Spectroscopy

Year:

1996

Language:

english

File:

PDF, 287 KB

english, 1996

4

Ab InitioCalculation of Ω-Splittings and Rovibronic States of the PtH and PtD Molecules: Volume 178, Number 1 (1996), pages 1–9

Timo Fleig, Christel M. Marian

Journal:

Journal of Molecular Spectroscopy

Year:

1997

File:

PDF, 46 KB

1997

5

Kramers-Type Splitting in the X2Π and a4Σ− States of CH and CD Calculated in a Hund's Case (a) Basis

Martin Kleinschmidt, Timo Fleig, Christel M. Marian

Journal:

Journal of Molecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 192 KB

english, 2002

6

Relativistic all-electron ab initio calculations on the platinum hydride molecule

Timo Fleig, Christel M. Marian

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 559 KB

english, 1994

7

Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects

Miroslav Iliaš, Vladimír Kellö, Timo Fleig, Miroslav Urban

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2003

Language:

english

File:

PDF, 293 KB

english, 2003

8

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

Timo Fleig, Lasse K. Sørensen, Jeppe Olsen

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 304 KB

english, 2007

9

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

Timo Fleig, Lasse K. Sørensen, Jeppe Olsen

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 76 KB

english, 2007

10

Spinor optimization for a relativistic spin-dependent CASSCF program

Timo Fleig, Christel M. Marian, Jeppe Olsen

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 476 KB

english, 1997

11

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, John H.D. Eland

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 447 KB

english, 2008

12

Invited review: Relativistic wave-function based electron correlation methods

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 394 KB

english, 2012

13

Theoretical Investigation of the Excited States of 2-Nitrobenzyl and 4,5-Methylendioxy-2-nitrobenzyl Caging Groups

Klaus Schaper, Mihajlo Etinski, Timo Fleig

Journal:

Photochemistry and Photobiology

Year:

2009

Language:

english

File:

PDF, 508 KB

english, 2009

14

Relativistic quantum chemistry on quantum computers

Veis, Libor, Višňák, Jakub, Fleig, Timo, Knecht, Stefan, Saue, Trond, Visscher, Lucas, Pittner, Jiří

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 349 KB

english, 2012

15

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

Gomes, André Severo Pereira, Visscher, Lucas, Bolvin, Hélène, Saue, Trond, Knecht, Stefan, Fleig, Timo, Eliav, Ephraim

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 724 KB

english, 2010

16

Relativistic ab-initio calculations on PdH and PdD: The rovibronic spectra and rotational splittings

Fleig, Timo, Marian, Christel M.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 400 KB

english, 1998

17

Rezensionen

Fleig, Timo, CÃ¶lfen, Helmut, Gebauer, Denis, GooÃen, Lukas, Hammar, Friederike

Journal:

Nachrichten aus der Chemie

Year:

2009

Language:

german

File:

PDF, 3.13 MB

german, 2009

18

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)[sup +]

Knecht, Stefan, Jensen, Hans Jo̸rgen Aa., Fleig, Timo

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 638 KB

english, 2008

19

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

Fleig, Timo, Olsen, Jeppe, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 305 KB

english, 2003

20

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

Knecht, Stefan, Jensen, Hans Jo̸rgen Aa., Fleig, Timo

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 392 KB

english, 2010

21

Two- and four-component relativistic generalized-active-space coupled cluster method: Implementation and application to BiH

So̸rensen, Lasse K., Olsen, Jeppe, Fleig, Timo

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 485 KB

english, 2011

22

Electron electric dipole moment and hyperfine interaction constants for ThO

Fleig, Timo, Nayak, Malaya K.

Journal:

Journal of Molecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 386 KB

english, 2014

23

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

Fleig, Timo, Knecht, Stefan, Hättig, Christof

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 195 KB

english, 2007

24

A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method

Sorensen, Lasse K., Fleig, Timo, Olsen, S.

Journal:

Zeitschrift für Physikalische Chemie

Year:

2010

Language:

english

File:

PDF, 476 KB

english, 2010

25

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

Neese, Frank, Wolf, Alexander, Fleig, Timo, Reiher, Markus, Hess, Bernd Artur

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 296 KB

english, 2005

26

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

Etinski, Mihajlo, Fleig, Timo, Marian, Christel M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.02 MB

english, 2009

27

Instability of the Al 42- “All-Metal Aromatic” Ion and Its Implications

Lambrecht, Daniel S., Fleig, Timo, Sommerfeld, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 173 KB

english, 2008

28

Reply to “Comment on ‘Instability of the Al 42− ‘All-Metal Aromatic’ Ion and Its Implications’”

Lambrecht, Daniel S., Fleig, Timo, Sommerfeld, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 27 KB

english, 2008

29

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

Sørensen, Lasse Kragh, Knecht, Stefan, Fleig, Timo, Marian, Christel M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 590 KB

english, 2009

30

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

Fleig, Timo, Olsen, Jeppe, Marian, Christel M.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 425 KB

english, 2001

31

= As, Sb, Bi)

Hubert, Mickaël, Sørensen, Lasse K., Olsen, Jeppe, Fleig, Timo

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 382 KB

english, 2012

32

states: Scalar relativistic and two-component configuration-interaction calculations

Fleig, Timo, Sadlej, Andrzej J.

Journal:

Physical Review A

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

33

Time-reversal symmetry in general coupled cluster theory

Journal:

Physical Review A

Year:

2008

Language:

english

File:

PDF, 155 KB

english, 2008

34

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO[sub 2]

Fleig, Timo, Jensen, Hans Jo̸rgen Aa., Olsen, Jeppe, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 569 KB

english, 2006

35

Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 84 KB

english, 2005

36

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

Thyssen, Jo̸rn, Fleig, Timo, Jensen, Hans Jo̸rgen Aa.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 812 KB

english, 2008

37

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

Denis, Malika, Nørby, Morten S, Jensen, Hans Jørgen Aa, Gomes, André Severo Pereira, Nayak, Malaya K, Knecht, Stefan, Fleig, Timo

Journal:

New Journal of Physics

Year:

2015

Language:

english

File:

PDF, 752 KB

english, 2015

38

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

Hubert, Mickaël, Olsen, Jeppe, Loras, Jessica, Fleig, Timo

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 447 KB

english, 2013

39

-violating hadron physics

Fleig, Timo, Nayak, Malaya K., Kozlov, Mikhail G.

Journal:

Physical Review A

Year:

2016

Language:

english

File:

PDF, 247 KB

english, 2016

40

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

Denis, Malika, Fleig, Timo

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 331 KB

english, 2016

41

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

Journal:

Physical Review A

Year:

2017

Language:

english

File:

PDF, 181 KB

english, 2017

42

-odd and magnetic hyperfine-interaction constants and excited-state lifetime for

Journal:

Physical Review A

Year:

2017

Language:

english

File:

PDF, 98 KB

english, 2017

43

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

Fleig, Timo, Jung, Martin

Journal:

Journal of High Energy Physics

Year:

2018

Language:

english

File:

PDF, 473 KB

english, 2018

44

and

Journal:

Physical Review A

Year:

2019

File:

PDF, 191 KB

2019

45

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

Fleig, Timo, Skripnikov, Leonid V.

Journal:

Year:

2020

File:

PDF, 550 KB

2020