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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

Relativistic calculations of AuSi + and AuSi −

Barysz, Maria, Černušák, Ivan, Kellö, Vladimir

Journal:

International Journal of Quantum Chemistry

Year:

2019

File:

PDF, 2.28 MB

2019

3

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

4

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

5

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

6

Quadrupole moments of CuH, AgH, and AuH. A study of the electron correlation and relativistic effects

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 807 KB

english, 1991

7

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

8

Scaling in second order electron correlation calculations of potential energy curves and spectroscopic constants

Wilson, Stephen, Kellö, Vladimir, Noga, Jozef, Urban, Miroslav

Journal:

Molecular Physics

Year:

1983

Language:

english

File:

PDF, 795 KB

english, 1983

9

AIP Conference Proceedings [AIP Publishing LLC PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010) - Kos, Greece (3–8 October 2010)] - Determination of nuclear quadrupole moments – An example of the synergy of ab initio calculations and microwave spectroscopy

Kellö, Vladimir

Year:

2015

Language:

english

File:

PDF, 259 KB

english, 2015

10

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

11

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

12

The point charge model of nuclear quadrupoles: How and why does it work

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 293 KB

english, 2000

13

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

14

Relativistic and Electron Correlation Effects as a Tool for Explaining Some Trends in Molecular Properties and Interactions

Urban, Miroslav, Kellö, Vladimír

Journal:

Computing Letters

Year:

2006

Language:

english

File:

PDF, 210 KB

english, 2006

15

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

16

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

17

Electron correlation and relativistic contributions to dipole moments of heavy oxides and sulfides: SnO, PbO, SnS, and PbS

Kellö, Vladimir, Sadlej, Andrzej J., Fægri, Knut

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 369 KB

english, 1998

18

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

19

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

20

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

21

Electron-correlation and relativistic contributions to atomic dipole polarizabilities: Alkali-metal atoms

Kellö, Vladimir, Sadlej, Andrzej J., Faegri, Knut

Journal:

Physical Review A

Year:

1993

Language:

english

File:

PDF, 408 KB

english, 1993

22

Electron correlation and relativistic effects in the coinage metal compounds. II. Heteronuclear dimers: CuAg, CuAu, and AgAu

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 379 KB

english, 1995

23

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

24

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

25

Correlation effects and bond-correlation energies in the series of molecules including C1 to C4 hydrocarbons. Fourth-order MB-RSPT (many-body Rayleigh-Schroedinger perturbation theory) calculations

Kello, Vladimir, Urban, M., Noga, J., Diercksen, G. H. F.

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 1.03 MB

english, 1984

26

Quasirelativistic studies of molecular electric properties: Dipole moments of the group IVa oxides and sulfides

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 892 KB

english, 1993

27

Electron correlation and relativistic effects in electric properties of the alkali metal fluorides

MIADOKOVÁ, INGRID, KELLÖ, VLADIMIR, SADLEJ, ANDRZEJ J.

Journal:

Molecular Physics

Year:

1999

Language:

english

File:

PDF, 966 KB

english, 1999

28

Estimates of relativistic contributions to molecular properties

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.15 MB

english, 1990

29

A theoretical study of the A 1Π←X 1Σ+ system of SiH+

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

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 984 KB

english, 1988

30

Electron correlation and relativistic contributions to molecular electric properties: dipole and quadrupole moments of cyanogen halides

Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

Molecular Physics

Year:

1992

Language:

english

File:

PDF, 793 KB

english, 1992

31

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

32

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

33

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

34

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

35

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

36

Determination of the quadrupole moment of the halogen nuclei (Cl,Br,I) from molecular data

KELLO, VLADIMIR

Journal:

Molecular Physics

Year:

1996

Language:

english

File:

PDF, 232 KB

english, 1996

37

Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA

Černušák, Ivan, Kellö, Vladimir, Sadlej, Andrzej J.

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2003

Language:

english

File:

PDF, 164 KB

english, 2003

38

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

39

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

40

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

41

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Melicherčík, Miroslav, Pitoňák, Michal, Kellö, Vladimír, Hobza, Pavel, Neogrády, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.90 MB

english, 2013

42

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

43

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

44

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

45

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

46

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

47

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

48

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

49

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

50

Theoretical study of molecular properties of low-lying electronic excited states of H 2 O and H 2 S

Páleníková, Jana, Kraus, Michal, Neogrády, Pavel, Kellö, Vladimir, Urban, Miroslav

Journal:

Molecular Physics

Year:

2008

Language:

english

File:

PDF, 175 KB

english, 2008

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