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Central Database of Staff

  1. ABC Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions / Miroslav Urban, Michal Pitoňák, Pavel Neogrády
    In: Trends and perspectives in Modern Computational Science. - ISBN-13: 978-90-04-15541-1. - Leiden : Brill Academic Publishers, 2006. - S. 265-285 [2,6 AH]
  2. ABC Coupled cluster calculations: OVOS as an alternative avenue towards treating still larger molecules / Pavel Neogrády ... [et al.]
    In: Challenges and Advances in Computational Chemistry and Physics, Vol. 11. Recent Progress in Coupled Cluster Methods. Theory and applications. - ISBN 978-90-481-2884-6. - Heidelberg : Springer, 2010. - S. 429-454 [2,5 AH]
  3. ABC Spin adaptations in the open shell coupled cluster theory with a single determinant restricted Hartree-Fock reference / Miroslav Urban, Pavel Neogrády, Ivan Hubač
    In: Recent Advances in Coupled-Cluster Methods. - ISBN 98-1023-112-1. - Singapore : World Scientific, 1997. - S. 275-306
  4. ACB Úvod do paralelného programovania / Miroslav Melicherčík, Michal Pitoňák, Pavel Neográdyrec. Penka Martincová, Michal Čerňanský
    Banská Bystrica : Vydavateľstvo Univerzity Mateja Bela v Banskej Bystrici - Belianum, 2019
  5. ACB Základy numerickej matematiky pre prírodovedcov : s príkladmi v Microsoft Excel 2010. / Ivan Černušák ... [et al.]
    Banská Bystrica : Univerzita Mateja Bela, 2012
  6. ADC Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6 / Martin Šulka ... [et al.]
    In: Chemical Physics Letters. - Vol. 573, Jun (2013), s. 8-14
  7. ADC CCSD(T) calculations of confined systems: In-crystal polarizabilities of F-, Cl-, O2 -, and S2- / Filip Holka ... [et al.]
    In: Journal of Chemical Physics. - Vol. 141, No. 21 (2014), Art. No. 214303
  8. ADC Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions / Miroslav Melicherčík ... [et al.]
    In: International Journal of Quantum Chemistry [elektronický dokument]. - Roč. 118, č. 14 (2018), s. [1-14], Art. No. e25580 [print]
  9. ADC Software News and Update MOLCAS 7: The Next Generation / Francesco Aquilante ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 31, No. 1 (2010), s. 224-247
  10. ADC Software News and Update MOLCAS 7: The Next Generation / Francesco Aquilante ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 31, No. 1 (2010), s. 224-247
  11. ADC Benchmark CCSD(T) and DFT study of binding energies in Be7-12: in search of reliable DFT functional for beryllium clusters / aut. Daniel Labanc, Martin Šulka, Michal Pitoňák, Ivan Černušák, Miroslav Urban, Pavel Neogrády
    In: Molecular Physics. - Roč. 116, č. 10 (2018), s. 1259-1274
  12. ADC Fe-Li Interactions in Ferrocenyllithium Compounds / Andrea Malastová ... [et al.]
    In: European Journal of Inorganic Chemistry. - Vol. 2017, No. 2 (2017), s. 483-488
  13. ADC Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations / Michal Pitoňák ... [et al.]
    In: Molecular Physics. - Vol. 104, No. 13-14 (2006), s. 2277-2292
  14. ADC Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities / Michal Pitoňák ... [et al.]
    In: Journal of Molecular Structure-Theochem. - Vol. 768, No. 1-3 (2006), s. 79-89
  15. ADC Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method / Pavel Neogrády ... [et al.]
    In: Molecular Physics. - Vol. 100, No. 5 (2002), s. 541-560
  16. ADC A three-ions model of electrodiffusion kinetics in a nanochannel / Táňa Sebechlebská, Pavel Neogrády, Ivan Valent
    In: Chemical Physics Letters. - Vol. 663, October (2016), s. 33-39
  17. ADC Caesium hydride: MS-CASPT2 potential energy curves and A(1)Sigma(+)-> X-1 Sigma(+) absorption/emission spectroscopy / Ján Škoviera ... [et al.]
    In: Journal of Chemical Physics. - Vol. 146, No. 10 (2017), Art. No. 4304 [10 s.]
  18. ADC Hartree-Fock stability and broken symmetry solutions of O2- and S2- anions in external confinement / Filip Holka ... [et al.]
    In: Collection of Czechoslovak Chemical Communications. - Vol. 72, No. 2 (2007), s. 197-222
  19. ADC Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study / Michal Pitoňák, Pavel Neogrády, Pavel Hobza
    In: Physical Chemistry Chemical Physics. - Vol. 12, No. 6 (2010), s. 1369-1378
  20. ADC Software News and Update MOLCAS 7: The Next Generation / Francesco Aquilante ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 31, No. 1 (2010), s. 224-247
  21. ADC Parallelized Implementation of the CCSD(T) Method in Molcas Using Optimized Virtual Orbitals Space and Cholesky Decomposed Two-Electron Integrals / Michal Pitoňák ... [et al.]
    In: Collection of Czechoslovak Chemical Communications. - Vol. 76, No. 6 (2011), s. 713-742
  22. ADC Dipole polarizabilities of Fluorinated Hydrocarbons / Ladislav Éhn, Ivan Černušák, Pavel Neogrády
    In: Croatica Chemica Acta. - Vol. 82, No. 1 (2009), s. 253-259
  23. ADC CCSD(T) calculations of the electron affinity of the uracil molecule / Pavlína Dedíková ... [et al.]
    In: Chemical Physics Letters. - Vol. 481, No. 1-3 (2009), s. 107-111
  24. ADC Convergence of the CCSD(T) correction term for the stacked complex methyl adenine-methyl thymine: Comparison with lower-cost alternatives / M. Pitoňák ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 5, No. 7 (2009), s. 1761-1766
  25. ADC Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer / Michal Pitoňák ... [et al.]
    In: ChemPhysChem. - Vol. 9, No. 11 (2008), s. 1636-1644
  26. ADC Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data / Michal Pitoňák ... [et al.]
    In: ChemPhysChem. - Vol. 10, No. 1 (2009), s. 282-289
  27. ADC Spin adapted restricted Hartree-Fock reference coupled cluster theory for open-shell systems / P. Neogrády, M. Urban, I. Hubač
    In: Journal of Chemical Physics. - Vol. 100, No. 5 (1994), s. 3706-3716
  28. ADC Simple sparse matrix multiplication algorithm / D. Král, P. Neogrády, V. Kellö
    In: Computer Physics Communications. - Vol. 85 (1995), s. 213-216
  29. ADC Polarized basis sets for high-level-correlated calculations of molecular electric properties VII. Elements of the Group Ib: Cu, Ag, Au / P. Neogrády ... [et al.]
    In: Theoretica Chimica Acta. - Vol. 93 (1996), s. 101-129
  30. ADC Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects / P. Neogrády ... [et al.]
    In: International Journal of Quantum Chemistry. - Vol. 63, No. 2 (1997), s. 557-565
  31. ADC MS-CASPT2 study of the ground and low lying states of CsH / Ján Škoviera ... [et al.]
    In: Journal of Molecular Modeling. - Vol. 23, No. 12 (2017), Art. No. 339 [7 s.]
  32. ADC Electron Affinities of Small Uracil-Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT / Pavlína Dedíková, Pavel Neogrády, Miroslav Urban
    In: Journal of Physical Chemistry A. - Vol. 115, No. 11 (2011), s. 2350-2358
  33. ADC The isomerization reaction HNCBH3 <=> HCNBH3 / Pavel Neogrády ... [et al.]
    In: Journal of Molecular Structure-Theochem. - Vol. 90, No. 3-4 (1992), s. 261-269
  34. ADC Spin-adapted restricted Hatree-Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals / Pavel Neogrády, Miroslav Urban
    In: International Journal of Quantum Chemistry. - Vol. 55 (1995), s. 187-203
  35. ADC Open-shell van der Waals complexes of the coinage metals: Cu...H2O, Ag...H2O, Cu...H2S, and Cu...H2S / P. Neogrády, M. Urban, A. J. Sadlej
    In: Journal of Molecular Structure-Theochem. - Vol. 332 (1995), s. 197-207
  36. ADC A comparison of variational and Coupled Cluster calculations of molecular properties: the polarizabilities of BeO, 1g+, and 1Eg+, 3IIu, and 1Eg- / V. Parasuk ... [et al.]
    In: Journal of Physical Chemistry. - Vol. 100, No. 15 (1996), s. 6325-6331
  37. ADC Accuracy assessment of the ROHF-CCSD(T) calculations of dipole moments of small radicals / M. Urban ... [et al.]
    In: Collection of Czechoslovak Chemical Communications. - Vol. 63 (1998), s. 1409-1430
  38. ADC Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn+, Cd+, Hg+: correlation and relativistic effects / Miroslav Iliaš, Pavel Negrády
    In: Chemical Physics Letters. - Vol. 309, No. 5-6 (1999), s. 441-449
  39. ADC Spin adapted restricted open shell coupled cluster theory. Linear version / Pavel Neogrády, Miroslav Urban, Ivan Hubač
    In: Journal of Chemical Physics. - Vol. 97 (1992), s. 5074-5080
  40. ADC Software News and Update MOLCAS 7: The Next Generation / Francesco Aquilante ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 31, No. 1 (2010), s. 224-247
  41. ADC Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119 / L. S. Lim ... [et al.]
    In: Physical Review A - Atomic, Molecular, and Optical Physics. - Vol. A 60, No. 4 (1999), s. 2822-2828
  42. ADC Size-consistent Brillouin-Wigner perturbation theory with an exponentially parametrized wave function. Brillouin-Wigner coupled cluster theory / Ivan Hubač, Pavel Neogrády
    In: Physical Review A - Atomic, Molecular, and Optical Physics. - Vol. 50, No. 6, (1994), s. 4558-4564
  43. ADC Software News and Update MOLCAS 7: The Next Generation / Francesco Aquilante ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 31, No. 1 (2010), s. 224-247
  44. ADC Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems / Miroslav Melicherčík ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 9, No. 12 (2013), s. 5296-5304
  45. ADC Electrodiffusion Kinetics of Ionic Transport in a Simple Membrane Channel / Ivan Valent ... [et al.]
    In: Journal of Physical Chemistry B. - Vol. 117, No. 46 (2013), s. 14283-14293
  46. ADC Atmospheric Reactivity of CH2ICI with OH Radicals: High-Level OVOS CCSD(T) Calculations for the X-Abstraction Pathways (X = H, Cl, or I) / Katarína Šulková ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 117, No. 4 (2013), s. 771-782
  47. ADC A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry / Martin Šulka ... [et al.]
    In: Zeitschrift für Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics. - Vol. 227, No. 9-11 (2013), s. 1337-1359
  48. ADC Core-valence correlation effects in the ground and low-lying excited states of GaN / Michal Kraus ... [et al.]
    In: Molecular Physics. - Vol. 108, No. 3-4, Spec. Iss. (2010), s. 467-476
  49. ADC Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations / Michal Kraus ... [et al.]
    In: International Journal of Quantum Chemistry. - Vol. 112, No. 4 (2012), s. 948-959
  50. ADC Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): electron affinities and singlet-triplet splittings revisited / Ivan Černušák ... [et al.]
    In: Collection of Czechoslovak Chemical Communications. - Vol. 68, No. 1 (2003), s. 75-88
  51. ADC Many-body Brillouin-Wigner second-order perturbation theory: an application to the autoaromatisation of hex-3-ene-1,5-diyne (the Bergman reaction) / P. Papp... [et al.]
    In: Molecular Physics. - Vol. 106, No. 1 (2008), s. 57-74
  52. ADC Electron Affinity of the O2 Molecule: CCSD(T) Calculations Using the Optimized Virtual Orbitals Space Approach / Martin Šulka ... [et al.]
    In: International Journal of Quantum Chemistry. - Vol. 108, No. 12 (2008), s. 2159-2171
  53. ADC Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers / Pavlína Dedíková ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 112, No. 30 (2008), s. 7115-7123
  54. ADC Electron Affinities of Uracil: Microsolvation Effects and Polarizable Continuum Model / Miroslav Melicherčík ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 116, No. 9 (2012), s. 2343-2351
  55. ADC CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states / Lukáš F. Pašteka ... [et al.]
    In: Molecular Physics. - Vol. 110, No. 18 (2012), s. 2219-2237
  56. ADC Chemical Bond and Intermolecular Interactions / Miroslav Urban ... [et al.]
    In: Chemické listy. - Roč. 112, č. 10 (2018), s. 683-692
  57. ADC Optimized virtual orbitals for correlated calculations: an alternative approach / Pavel Neogrády, Michal Pitoňák, Miroslav Urban
    In: Molecular Physics. - Vol. 103, No. 15-16 (2005), s. 2141-2157
  58. ADC Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations / Michal Pitoňák ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 4, No. 11 (2008), s. 1829-1834
  59. ADC Coupled-cluster study of spectroscopic constants of the alkali metal diatomics: ground and the singlet excited states of Na2, NaLi, NaK, and NaRb / Pavel Neogrády ... [et al.]
    In: Collection of Czechoslovak Chemical Communications. - Vol. 70 (2005), s. 951-978
  60. ADC Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S / Jana Páleníková ... [et al.]
    In: Molecular Physics. - Vol. 106, No. 20 (2008), s. 2333-2344
  61. ADC Ab initio study of the stability of beryllium clusters: accurate calculations for Be2-6 / Martin Šulka ... [et al.]
    In: Journal of Physics B - Atomic Molecular and Optical Physics. - Vol. 45, No. 8 (2012), Art. No. 085102
  62. ADC Polarizabilities of confined two-electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation / F. Holka ... [et al.]
    In: Molecular Physics. - Vol. 103, No. 20 (2005), s. 2747-2761
  63. ADC Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions / Jonas Boström ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 8, No. 6 (2012), s. 1921-1928
  64. ADD Influence of polar medium on the barrier energy of 1-2 isomerization of methoxyl radical A study by ab initio cavity model / Pavel Mach, Ondrej Kyseľ, Pavel Neogrády
    In: Chemical papers. - Roč. 47, No. 6 (1993), s. 354-355
  65. ADE Numerical solutions of the full set of the time-dependent Nernst-Planck and Poisson equations modeling electrodiffusion in a simple ion channel / Ivan Valent ... [et al.]
    In: Journal of Computational Interdisciplinary Sciences. - Vol. 3, Iss. 1-2 (2012), s. 65-76
  66. AEG Properties of molecular systems using large-scale cc calculations / Pavel Neogrády ... [et al.]
    In: Chemické listy [elektronický dokument]. - Vol. 104, No. 6 (2010), s. 473
  67. AFC Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS / Miroslav Urban ... [et al.]
    In: AIP Conferennce Proceedings, Vol. 1642. - ISBN 978-0-7354-1282-8. - Melville : AIP, 2015. - S. 178-181
  68. AFC CCSD(T) Calculations of Stabilities and Properties of Confined Systems / F. Holka ... [et al.]
    In: AIP Conferennce Proceedings, Vol. 1642. - ISBN 978-0-7354-1282-8. - Melville : AIP, 2015. - S. 35-44
  69. AFD Časový vývoj koncentrácie, potenciálu a elektrických prúdových hustôt v nanokanáli s tromi iónmi / Táňa Sebechlebská, Pavel Neogrády, Ivan Valent
    In: Chémia a technológie pre život [elektronický zdroj]. - ISBN 978-80-227-4628-1. - Bratislava : STU, 2016. - S. 226-227 [CD-ROM]
  70. AFE Hatree-Fock stability and symmetry broken solutions of systems in external confinement / Filip Holka ... [et al.]
    In: Central European Symposium on Theoretical Chemistry 2006. - Warsaw : University of Warsaw, 2006. - S. 10
  71. AFE Advances in Theory, Computer Program and Applications of the OVOS (Optimized Virtual Orbitals Space) Coupled Cluster Method / Pavel Neogrády ... [et al.]
    In: CESTC 2007. - Graz : Graz University of Technology, 2007. - S. L25
  72. AFE Many-body effects in DNA base pairs interactions at highly correlated ab initio level / Michal Pitoňák, Pavel Neogrády, Pavel Hobza
    In: 8th European Conference on Computational Chemistry. - Lund : University of Lund, 2010. - S. 24
  73. AFE Interactions of model biomolecules. Benchmark CC calculations within MOLCAS / Miroslav Urban ... [et al.]
    In: ICMSE 2010. - [S.l.] : AIP, 2010. - nestr. [1 s.]
  74. AFE Properties of confined systems. From CCSD (T) calculations of H up to the solvated uracil anion / Miroslav Urban ... [et al.]
    In: ICMSE 2010. - [S.l.] : AIP, 2010. - nestr. [1 s.]
  75. AFE Coupled-cluster calculations: An alternative avenue towards treating still larger molecules / Miroslav Urban, Pavel Neogrády, Michal Pitoňák
    In: 13 th International Congress of Quantum Chemistry. - ISBN 978-952-10-5618-5. - Helsinki : University of Helsinki, 2009. - S. 32
  76. AFE Towards a More Accurate and More Efficient Copupled Cluster Implementation in the Bratislava Group / Pavel Neogrády ... [et al.]
    In: 48th Sanibel Symposium. - Gainesville : University of Florida, 2008. - S. 2
  77. AFF 3- and 4-body nonadditivities in nucleic acid tetramers: CCSD(T) study / Michal Pitoňák, Pavel Neogrády, Pavel Hobza
    In: Proceedings from the 3rd Japan-Czech-Slovak Symposium for Theoretical and Computational Chemistry. - ISBN 978-80-223-2707-7. - Bratislava : Univerzita Komenského, 2009. - S. 52-53
  78. AFG Electrodiffusion dynamics simulation of ionic transport in a nanochannel / Táňa Sebechlebská, Pavel Neogrády, Ivan Valent
    In: NanoOstrava 2015 : 4th Nanomaterials and Nanotechnology Meeting. - ISBN 978-80-248-3745-1. - Ostrava : VŠB-TU, 2015. - S. 105
  79. AFG Optimized Virtual Orbitals for relativistic calculation: An alternative approach to the basis set construction for correlation calculations / Michal Pitoňák ... [et al.]
    In: 6th European Conference on Computational Chemistry EUCO-CC6. - Bratislava : UK, 2006. - S. 60
  80. AFG Hartree-Fock stability and broken symmetry solutions of O2- and S2- anions in external confinement. HF and CCSD(T) polarizabilities of confined O2-, S2-, and F- anions / Filip Holka, Pavel Neogrády, Miroslav Urban
    In: Molecular Quantum Mechanics - Analytic Gradients and Beyond. - ISBN 978-963-463-924-4. - Budapest : ELTE Institute of Chemistry, 2007. - S. 93
  81. AFG Solvation effects on uracil / Miroslav Melicherčík ... [et al.]
    In: 10-th Central European Symposium on Theoretical Chemistry. CESTC 2011. - [S.l.] : [s.n.], 2011. - S. 85
  82. AFG Ab initio study of the stability of beryllium clusters Be2-12 / Martin Šulka ... [et al.]
    In: 10-th Central European Symposium on Theoretical Chemistry. CESTC 2011. - [S.l.] : [s.n.], 2011. - S. 112
  83. AFG Electron Correlation and Relativistic Effects in the Coinage Metal Compounds. / V. Kellö ... [et al.]
    In: European Research Conference on "Relativistic Effects in Mearg-Element Chemistry and Physics". - [s.l.] : [s.n.], 1995. - S.
  84. AFG Reactivity of iodoalkanes towards OH radical - atmospheric chemistry challenge / Mária Sudolská ... [et al.]
    In: CESTC 2013 - Symposium on Theoretical Chemistry. - ISBN 978-80-87351-26-0. - Praha : J. Heyrovský Institute of Physical Chemistry, 2013. - S. 87
  85. AFG Calculation of properties of clusters containing Be / Daniel Labanc ... [et al.]
    In: CESTC 2013 - Symposium on Theoretical Chemistry. - ISBN 978-80-87351-26-0. - Praha : J. Heyrovský Institute of Physical Chemistry, 2013. - S. 55
  86. AFG Algorithm for generation of off-center gaussian basis set functions grid for computations of accurate noncovalent interaction of large systems / Miroslav Melicherčík ... [et al.]
    In: CESTC 2013 - Symposium on Theoretical Chemistry. - ISBN 978-80-87351-26-0. - Praha : J. Heyrovský Institute of Physical Chemistry, 2013. - S. 62
  87. AFG CCSD(T), MP2 and DFT investgations of electron affinities of uracil: microsolvation and the polarized continuum model / Miroslav Melicherčík ... [et al.]
    In: 16th International Workshop on Quantum Systems in Chemistry. - Kanazawa : Kanazawa University, 2011. - S. 91
  88. AFG Size-consistent Brillouin-Wigner perturbation theory with an exponentially parametrized wave function. Brillouin-Wigner coupled cluster theory / Ivan Hubač, Pavel Neogrády
    In: Abstracts of Zwischenmolekulare Wechselwirkungen und kondensierte Materie. - Fiesch : [s.n.], 1994. - S. K22
  89. AFG Hydrogen Bonding and Stacking Interaction in Uracil Dimer. Comparison of (OVOS) CCSD(T), DFT-SAPT and DFT methods / Michal Pitoňák ... [et al.]
    In: 48th Sanibel Symposium. - Gainesville : University of Florida, 2008. - S. 1
  90. AFG Electron affinity of the uracil molecule: CCSD(T) calculations using the optimized virtual orbital space (OVOS) approach / Pavlína Dedíková ... [et al.]
    In: Central European Symposium on Theoretical Chemistry 2008. - Praha : AS CR, 2008. - S. PII-11
  91. AFG Large-scale calculations on non-covalent interactions of biomolecules / Michal Pitoňák ... [et al.]
    In: Central European Symposium on Theoretical Chemistry 2008. - Praha : AS CR, 2008. - S. PII-15
  92. AFG Electric and spectroscopic properties of the three electronic states of the GaN molecule / Lucia Šimová ... [et al.]
    In: Central European Symposium on Theoretical Chemistry 2008. - Praha : AS CR, 2008. - S. PII-16
  93. AFG Towards More Extended CCSD(T) Calculations of Model H-Bonded and Stacked Dimers and Electron Affinities. Can we Improve the Electron Affinity of Uracil? / Miroslav Urban ... [et al.]
    In: 8th Congress of the World Association of the Theoretical and Computational Chemists. - Sydney : WATOC, 2008. - S. IL156
  94. AFG Theoretical study of properties of beryllium clusters / Daniel Labanc ... [et al.]
    In: CESTC 2012. - Graz : Graz University, 2012. - Nestr. [1 s.]
  95. AFG Optimized Virtual Orbitals Space (OVOS) as a tool for effective Coupled Cluster calculations of molecular properties / Miroslav Urban, Pavel Neogrády, Michal Pitoňák
    In: WATOC 2005. Modelling Structure and Reactivity. - Cape Town : University of Stellenbosch, 2005. - S. 104
  96. AFH Simulácie elektorodifúzneho transportu v nanokanály / Táňa Sebechlebská, Pavel Neogrády, Ivan Valent
    In: Interaktívna konferencia mladých vedcov 2015. Zborník abstraktov [elektronický zdroj]. - ISBN 978-80-970712-8-8. - Bratislava : Preveda, 2015. - Nestr. [1 s.] [online]
  97. AFH Quantum chemical calculations of molecular properties and reactivity / M. Urban ... [et al.]
    In: Academic initiative - IBM seminář. Proceedings. - Praha : [s.n.], 1992. - S. 51
  98. AFH Size-consistent Brillouin-Wigner perturbation theory with an exponentially parametrized wave function. Brillouin-Wigner coupled cluster theory / Ivan Hubač, Pavel Neogrády
    In: Electron Correlation in Atoms and Molecules. New Methods and Applications. - Bratislava : Slovenská akadémia vied, 1994. - S. 65
  99. AFH Basis sets for calculations of "confined" systems / F. Holka ... [et al.]
    In: 13th European Seminar on Computational Methods in Quantum Chemistry. - Bratislava : SAV, 2005. - S. 6
  100. AFH Study of NO+...X (X=CO, Ne, H2S, N2) Complexes. Analysis of the Interaction Energy / Milan Uhlár ... [et al.]
    In: 13th European Seminar on Computational Methods in Quantum Chemistry. - Bratislava : SAV, 2005. - S. 26
  101. AFK Accurate noncovalent interaction CCSD(T) calculations of large systems with off-center gaussian basis set functions / Miroslav Melicherčík [et al.]
    In: CESTC 2014 [elektronický zdroj]. - ISBN 978-963-313-132-9. - [Budapest] : [Connections 2000], 2014. - S. 55 [online]
  102. AFK Properties of small and medium sized beryllium clusters containing hydrogen / Daniel Labanc ... [et al.]
    In: CESTC 2014 [elektronický zdroj]. - ISBN 978-963-313-132-9. - [Budapest] : [Connections 2000], 2014. - S. 62 [online]
  103. AFK Accurate coupled cluster and relativistic calculation of selected molecular properties / Miroslav Urban ... [et al.]
    In: 6th World Congress of Theoretical Oriented Chemists. - Zürich : Swiss Federal Institute of Technology, 2002. - S. PA86
  104. AFK OVOS (Optimised virtual orbitals) as a tool for effective Coupled cluster calculations Applications to molecular dipole moments and polarizabiliites / Michal Pitoňák, Pavel Neogrády, Miroslav Urban
    In: Molecular Quantum Mechanics: The No Nonsense Path to Progress. - England : Cambridge University, 2004. - S. P3.39
  105. AFK Optimised virtual orbitals as a tool for effective Coupled cluster calculations: A renewed interest / Pavel Neogrády, Michal Pitoňák, Miroslav Urban
    In: Electron Correlation: Ab initio Methods and Density Functional Theory. - Stuttgart : University of Stuttgart, 2003. - S. 70
  106. AFK Optimized Virtual Orbital Space a for effective CC calculations, a renewed interest / Michal Pitoňák, Pavel Neogrády, Miroslav Urban
    In: Program Central European Symposium of Theoretical Chemistry. - Nové Hrady : Heyrovského ústav AV ČR, 2003. - S. nestr.
  107. AFK New results using the OVOS (Optimized Virtual Orbitals) techniques / Michal Pitoňák, Pavel Neogrády, Miroslav Urban
    In: Program Central European Symposium of Theoretical Chemistry. - Nové Hrady : Heyrovského ústav AV ČR, 2003. - S. nestr.
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