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1

CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states

Pašteka, Lukáš F., Melicherčík, Miroslav, Neogrády, Pavel, Urban, Miroslav

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 544 KB

english, 2012

2

Potential antidepressants: 2-(Phenylthio)aralkylamines

Jílek, Jiří, Urban, Jiří, Taufmann, Petr, Holubek, Jiří, Dlabač, Antonín, Valchář, Martin, Protiva, Miroslav

Journal:

Collection of Czechoslovak Chemical Communications

Year:

1989

Language:

english

File:

PDF, 1.07 MB

english, 1989

3

Towards a full CCSDT model for electron correlation. CCSDT-n models

Jozef Noga, Rodney J. Bartlett, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 555 KB

english, 1987

4

Triterpenoid Pyrazines and Benzopyrazines with Cytotoxic Activity

Urban, Milan, Sarek, Jan, Kvasnica, Miroslav, Tislerova, Iva, Hajduch, Marian

Journal:

Journal of Natural Products

Year:

2007

Language:

english

File:

PDF, 141 KB

english, 2007

5

Towards a full CCSDT model for electron correlation

Urban, Miroslav, Noga, Jozef, Cole, Samuel J., Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

1985

Language:

english

File:

PDF, 698 KB

english, 1985

6

Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals

Urban, Miroslav, Neogrády, Pavel, Raab, Juraj, Diercksen, Geerd H. F.

Journal:

Collection of Czechoslovak Chemical Communications

Year:

1998

Language:

english

File:

PDF, 129 KB

english, 1998

7

Proteomic and physiological approach reveals drought-induced changes in rapeseeds: Water-saver and water-spender strategy

Urban, Milan Oldřich, Vašek, Jakub, Klíma, Miroslav, Krtková, Jana, Kosová, Klára, Prášil, Ilja Tom, Vítámvás, Pavel

Journal:

Journal of Proteomics

Year:

2016

Language:

english

File:

PDF, 1.93 MB

english, 2016

8

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

9

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

10

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

11

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

12

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

13

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

14

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

15

Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces

Vladimir Špirko, Geerd H.F. Diercksen, Andrzej J. Sadlej, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 645 KB

english, 1989

16

The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl

Miroslav Urban, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 589 KB

english, 1990

17

Mutual dependence of relativistic and electron correlation contributions to molecular properties: the dipole moment of AgH

Andrzej J. Sadlej, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 860 KB

english, 1991

18

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

19

Electric properties of ionic diatoms: BeO

Geerd H.F. Diercksen, Andrzej J. Sadlej, Miroslav Urban

Journal:

Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.15 MB

english, 1991

20

Correlation of cytotoxic activity of betulinines and their hydroxy analogues

Jan Sarek, Miroslav Kvasnica, Milan Urban, Jiri Klinot, Marian Hajduch

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

21

Structure and energetics of InN and GaN dimers

Lucia Šimová, Demeter Tzeli, Miroslav Urban, Ivan Černušák, Giannoula Theodorakopoulos, Ioannis D. Petsalakis

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 473 KB

english, 2008

22

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

23

The dipole moment and molecular properties of CaH: A theoretical study

Filip Holka, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 120 KB

english, 2006

24

Improved theoretical calculations of InN in its X3Σ− ground state and in the first 3Π excited state

Lukáš Demovič, Ivan Černušák, Giannoula Theodorakopoulos, Ioannis D. Petsalakis, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 355 KB

english, 2007

25

‘Relativistic bond’ in complexes of Cu, Ag, and Au elements with phosphine

Jaroslav Granatier, Miroslav Urban, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 438 KB

english, 2010

26

Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities

Michal Pitoňák, Filip Holka, Pavel Neogrády, Miroslav Urban

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 178 KB

english, 2006

27

Neurological and electrophysiological examinations on three groups of workers with different levels of exposure to mercury vapors

Pavel Urban, Edgar Lukáš, Jana Nerudová, Zdena Čábelková, Miroslav Cikrt

Journal:

European Journal of Neurology

Year:

1999

File:

PDF, 966 KB

1999

28

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

29

Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach

Martin Šulka, Michal Pitoňák, Pavel Neogrády, Miroslav Urban

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 150 KB

english, 2008

30

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

Michal Kraus, Michal Pitoňák, Pavel Hobza, Miroslav Urban, Pavel Neogrády

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 441 KB

english, 2012

31

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

32

On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical

Miroslav Urban, John D. Watts, Rodney J. Bartlett

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 960 KB

english, 1994

33

Introduction

Miroslav Urban, Ivan Hubač

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 84 KB

english, 1995

34

Spin-Adapted restricted Hartree–Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals

Pavel Neogrády, Miroslav Urban

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 1.39 MB

english, 1995

35

On expectation value calculations of one-electron properties using the coupled cluster wave functions

Jozef Noga, Miroslav Urban

Journal:

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

Year:

1988

Language:

english

File:

PDF, 820 KB

english, 1988

36

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

37

Many-Body Rayleigh-Schrödinger Perturbation calculations of the correlation energy of open shell molecules in the restricted Roothaan-Hartree-Fock formalism. Application to heats of reaction and energies of activation

Petr Čársky, Rudolf Zahradník, Ivan Hubač, Miroslav Urban, Vladimír

Journal:

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

Year:

1980

Language:

english

File:

PDF, 502 KB

english, 1980

38

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

39

Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory

Ivan Hubač, Miroslav Urban

Journal:

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

Year:

1977

Language:

english

File:

PDF, 583 KB

english, 1977

40

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

41

Weak intermolecular interaction

Miroslav Urban, Pavel Hobza

Journal:

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

Year:

1975

Language:

english

File:

PDF, 418 KB

english, 1975

42

Weak intermolecular interaction

Miroslav Urban, Pavel Hobza

Journal:

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

Year:

1975

Language:

english

File:

PDF, 321 KB

english, 1975

43

Molecular electric properties in electronic excited states: multipole moments and polarizabilities of H2O in the lowest1B1and3B1excited states

Miroslav Urban, Andrzej J. Sadlej

Journal:

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

Year:

1990

Language:

english

File:

PDF, 891 KB

english, 1990

44

Direct evaluation of one-electron properties in coupled cluster methods

Miroslav Urban, Geerd H. F. Diercksen, Andrzej J. Sadlej, Jozef Noga

Journal:

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

Year:

1990

Language:

english

File:

PDF, 479 KB

english, 1990

45

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

46

Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory

Ivan Hubač, Miroslav Urban

Journal:

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

Year:

1977

Language:

english

File:

PDF, 583 KB

english, 1977

47

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

48

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

49

CCSD(T) expectation value calculations of first-order properties

Miroslav Medveď, Miroslav Urban, Jozef Noga

Journal:

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

Year:

1997

Language:

english

File:

PDF, 524 KB

english, 1997

50

Theoretical study of structural changes caused by applying mechanical strain on peptide L24

Miroslav Krajčí, Ján Urban, Pavel Mach

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 938 KB

english, 2010

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