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1

Simple sparse matrix multiplication algorithm

Daniel Král, Pavel Neogrády, Vladimir Kellö

Journal:

Computer Physics Communications

Year:

1995

Language:

english

File:

PDF, 217 KB

english, 1995

2

Nuclear quadrupole moments of Kr and Xe from molecular data

Vladimir Kellö, Pekka Pyykkö, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 75 KB

english, 2001

3

The quadrupole moment of the Sb nucleus from molecular microwave data and calculated relativistic electric-field gradients

Demovič, Lukáš, Kellö, Vladimir, Sadlej, Andrzej J., Cooke, Stephen A.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 287 KB

english, 2006

4

Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects

Pavel Neogrády, Vladimir Kellö, Miroslav Urban, Andrzej J. Sadlej

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 154 KB

english, 1997

5

Picture change and calculations of expectation values in approximate relativistic theories

Vladimir Kellö, Andrzej J. Sadlej

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 226 KB

english, 1998

6

Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH2, AH3, and AH4 and their positive ions

Vladimir Kellö, Miroslav Urban, Petr Čársky, Zdeněk Slanina

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 383 KB

english, 1978

7

The effect of disconnected wavefunction clusters of double excitations on the correlation energy of molecules

Ivan Hubač, Miroslav Urban, Vladimír Kellö

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 413 KB

english, 1979

8

Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H−

Petr Čársky, Rudolf Zahradník, Miroslav Urban, Vladimír Kellö

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 336 KB

english, 1979

9

Complete fourth-order many-body perturbation theory calculations of the dipole moment and dipole polarizability of FH

Geerd H.F. Diercksen, Vladimir Kellö, Andrzej J. Sadley

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 538 KB

english, 1983

10

Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4

Vladimír Kellö, Miroslav Urban, Alexander I. Boldyrev

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 392 KB

english, 1984

11

Activation barriers of SN2 reactions: F− + CH3F and H− + CH3F. Fourth-order MB RSPT calculations

Miroslav Urban, Ivan Černušák, Vladimir Kellō

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 378 KB

english, 1984

12

Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H2CO → H2 + CO reaction

Miroslav Urban, Vladimir Kellö, Ivan Černušák, Jozef Noga, Geerd H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 600 KB

english, 1987

13

A study of the performance of high-level correlated methods: The energy, dipole moment, and polarizability functions of CO

Vladimir Kellö, Jozef Noga, Geerd H.F. Diercksen, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 517 KB

english, 1988

14

The beryllium atom—water molecule interaction A many-body perturbation theory study

Frank Haase, Joachim Sauer, Vladimir Kellö

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 437 KB

english, 1990

15

Relativistic contributions to molecular electric-field gradients in hydrogen halides

Vladimir Kellö, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 709 KB

english, 1990

16

Electric dipole polarizabilities of negative ions of the coinage metal atoms

Vladimir Kellö, Miroslav Urban, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 546 KB

english, 1996

17

Perturbation theory of the electron correlation effects for atomic and molecular properties VI. Complete active space (CAS) SCF and MBPT calculations of electric properties of the FH molecule

Geerd H.F. Diercksen, Vladimir Kellö, Björn O. Roos, Andrzej J. Sadlej

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 655 KB

english, 1983

18

The ground state potential energy. Curve of Be2: Is the MBPT approach capable of predicting it?

Geerd H.F. Diercksen, Vladimir Kellō, Andrzej J. Sadlej

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 2.07 MB

english, 1985

19

Interaction potentials in rare gas-halide ion systems

Vladimir Kellö, Andrzej J. Sadlej

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1008 KB

english, 1991

20

Theoretical study of PbO and the PbO anion

Miroslav Iliaš, Hans Jørgen Aa. Jensen, Vladimir Kellö, Björn O. Roos, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 132 KB

english, 2005

21

An ab initio Investigation of the dipole moment of the CO2…CO complex

Vladimir Kellö, Kenneth P. Lawley, Geerd H.F. Diercksen

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 78 KB

english, 2000

22

The nuclear quadrupole moment of 45Sc

Vladimir Kellö, Andrzej J. Sadlej, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 101 KB

english, 2000

23

Static dipole polarizabilities and hyperpolarizabilities of dicyanopolyacetylenes

Ingrid Miadoková, Vladimir Kellö, Geerd H.F Diercksen

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 75 KB

english, 1998

24

The quadrupole moment of the 39K and 41K nuclei from microwave data for KF and KCl

Vladimir Kellö, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 79 KB

english, 1998

25

Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method

Branislav Jansík, Vladimír Kellö, Miroslav Urban

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 97 KB

english, 2002

26

Fourth-order diagrammatic MB–RSPT calculations of the correlation energy: N2, CO, F2 and the reaction energy of the process ½F2 + ½H2 = HF

Vladimir Kellö, Miroslav Urban

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 899 KB

english, 1980

27

Electric properties of the chloride ion

Vladimir Kellö, Björn O. Roos, Andrzej J. Sadlej

Journal:

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

Year:

1988

Language:

english

File:

PDF, 492 KB

english, 1988

28

Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms

Jozef Noga, Miroslav Urban, Vladimír Kellö, Ivan Hubač

Journal:

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

Year:

1981

Language:

english

File:

PDF, 495 KB

english, 1981

29

Polarization functions for gaussian basis sets for the first row atoms

Miroslav Urban, Vladimir Kellö, Petr Čársky

Journal:

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

Year:

1977

Language:

english

File:

PDF, 450 KB

english, 1977

30

Fourth-order MB-RSPT calculations of the spectroscopic constants and potential energy curve of F2

Miroslav Urban, Jozef Noga, Vladimír Kellö

Journal:

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

Year:

1983

Language:

english

File:

PDF, 716 KB

english, 1983

31

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

Vladimir Kellö, Andrzej J. Sadlej

Journal:

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

Year:

1992

Language:

english

File:

PDF, 1.15 MB

english, 1992

32

A CAS SCF study of reactive interactions between Be(3P) and H2(1εg+)

Vladimir Kellö, Andrzej J. Sadlej

Journal:

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

Year:

1992

Language:

english

File:

PDF, 466 KB

english, 1992

33

Polarization functions for gaussian basis sets for the first row atoms

Miroslav Urban, Vladimir Kellö, Petr Čársky

Journal:

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

Year:

1977

Language:

english

File:

PDF, 450 KB

english, 1977

34

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

35

Relativistic effects in low-lying electronic states of iron

Lukáš Demovič, Vladimir Kellö, Miroslav Urban

Journal:

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

Year:

2011

Language:

english

File:

PDF, 222 KB

english, 2011

36

Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation II. Groups Ia and IIa

Ingrid Miadoková, Vladimir Kellö, Andrzej J. Sadlej

Journal:

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

Year:

1997

Language:

english

File:

PDF, 299 KB

english, 1997

37

AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water

Vladimír Kellö, Miroslav Urban, Ivan Hubač, Petr Čársky

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 324 KB

english, 1978

38

MBPT studies of van der Waals molecules. III. The reliability of apparently accurate calculations for the magnesium dimer

Geerd H.F. Diercksen, Vladimir Kellö, Andrzej J. Sadlej

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.78 MB

english, 1986

39

The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

Lukáš Demovič, Vladimir Kellö, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 181 KB

english, 2010

40

The nuclear quadrupole moment of 91Zr from molecular data for ZrO and ZrS

Vladimir Kellö, Pekka Pyykkö, Andrzej J. Sadlej, Peter Schwerdtfeger, Jørn Thyssen

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 94 KB

english, 2000

41

Electric quadrupole moment of the 27Al nucleus: Converging results from the AlF and AlCl molecules and the Al atom

Vladimir Kellö, Andrzej J. Sadlej, Pekka Pyykkö, Dage Sundholm, Maria Tokman

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 94 KB

english, 1999

42

The change of picture of the Hellmann–Feynman force operator in approximate relativistic methods

Vladimir Kellö, Andrzej J. Sadlej

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 189 KB

english, 2001

43

Ab initiocalculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

Jana Fišanová, Ivan Černušák, Vladimír Kellö

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 402 KB

english, 2012

44

Polarized basis sets for high-level-correlated calculations of molecular electric properties

Vladimir Kellö, Andrzej J. Sadlej

Journal:

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

Year:

1995

Language:

english

File:

PDF, 1.04 MB

english, 1995

45

Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb

Vladimir Kellö, Andrzej J. Sadlej

Journal:

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

Year:

1996

Language:

english

File:

PDF, 842 KB

english, 1996

46

Polarized basis sets for high-level-correlated calculations of molecular electric properties

Pavel Neogrády, Vladimir Kellö, Miroslav Urban…

Journal:

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

Year:

1996

Language:

english

File:

PDF, 1.72 MB

english, 1996

47

Electron correlation and relativistic effects in the coinage metal compounds

Vladimir Kellö, Andrzej J. Sadlej

Journal:

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

Year:

1995

Language:

english

File:

PDF, 1023 KB

english, 1995

48

The quadrupole moment of the 3∕2[sup +] nuclear ground state of [sup 197]Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

Schwerdtfeger, Peter, Bast, Radovan, Gerry, Michael C. L., Jacob, Christoph R., Jansen, Martin, Kellö, Vladimir, Mudring, Anja V., Sadlej, Andrzej J., Saue, Trond, Söhnel, Tilo, Wagner, Friedrich E.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 418 KB

english, 2005

49

Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements

Van Wazer, John R., Kello, Vladimir., Hess, B. Andes., Ewig, Carl S.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 2.07 MB

english, 1990

50

Electric field gradients from shifted-nucleus calculations: An alternative to the point charge nuclear quadrupole moment model

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004