| Year |
Citation |
Score |
| 2020 |
Sadlej AJ, Urban M, Gropen O. Relativistic and electron-correlation contributions to the dipole polarizability of the alkaline-earth-metal atoms Ca, Sr, and Ba. Physical Review. a, Atomic, Molecular, and Optical Physics. 44: 5547-5557. PMID 9906613 DOI: 10.1103/Physreva.44.5547 |
0.302 |
|
| 2018 |
Blaško M, Mach P, Antušek A, Urban M. DFT Modeling of Crosslinked Polyethylene: Role of Gold Atoms and Dispersion Interactions. The Journal of Physical Chemistry. A. PMID 29320187 DOI: 10.1021/Acs.Jpca.7B12232 |
0.331 |
|
| 2018 |
Labanc D, Šulka M, Pitoňák M, Černušák I, Urban M, Neogrády P. Benchmark CCSD(T) and DFT study of binding energies in Be7 − 12: in search of reliable DFT functional for beryllium clusters Molecular Physics. 116: 1259-1274. DOI: 10.1080/00268976.2017.1420259 |
0.659 |
|
| 2017 |
Antušek A, Blaško M, Urban M, Noga P, Kisić D, Nenadović M, Lončarević D, Rakočević Z. Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene. Physical Chemistry Chemical Physics : Pccp. PMID 29057419 DOI: 10.1039/C7Cp05637K |
0.325 |
|
| 2017 |
Blaško M, Rajský T, Urban M. A comparative DFT study of interactions of Au and small gold clusters Au n (n = 2-4) with CH 3 S and CH 2 radicals Chemical Physics Letters. 671: 84-91. DOI: 10.1016/J.Cplett.2017.01.019 |
0.344 |
|
| 2016 |
Rajský T, Urban M. Au(n) (N=1,11) Clusters Interacting With Lone-Pair Ligands. The Journal of Physical Chemistry. A. PMID 27187633 DOI: 10.1021/Acs.Jpca.6B01235 |
0.346 |
|
| 2016 |
Pitoňák M, Neogrády P, Rezáč J, Jurečka P, Urban M, Hobza P. Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations. Journal of Chemical Theory and Computation. 4: 1829-34. PMID 26620326 DOI: 10.1021/Ct800229H |
0.393 |
|
| 2016 |
Demovič L, Kellö V, Urban M. Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os Computational and Theoretical Chemistry. 1084: 157-161. DOI: 10.1016/J.Comptc.2016.03.031 |
0.302 |
|
| 2014 |
Holka F, Urban M, Neogrády P, Paldus J. CCSD(T) calculations of confined systems: in-crystal polarizabilities of F⁻, Cl⁻, O²⁻, and S²⁻. The Journal of Chemical Physics. 141: 214303. PMID 25481140 DOI: 10.1063/1.4902353 |
0.331 |
|
| 2014 |
Demovič L, Kellö V, Urban M. Relativistic calculations of low-lying electronic states of ruthenium and osmium Journal of Physics B. 47: 25001. DOI: 10.1088/0953-4075/47/2/025001 |
0.406 |
|
| 2013 |
Pašteka LF, Rajský T, Urban M. Toward understanding the bonding character in complexes of coinage metals with lone-pair ligands. CCSD(T) and DFT computations. The Journal of Physical Chemistry. A. 117: 4472-85. PMID 23627414 DOI: 10.1021/Jp401174P |
0.354 |
|
| 2013 |
Šulka M, Pitoňák M, Černušák I, Urban M, Neogrády P. Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Chemical Physics Letters. 573: 8-14. DOI: 10.1016/J.Cplett.2013.04.008 |
0.649 |
|
| 2012 |
Melicherčík M, Pašteka LF, Neogrády P, Urban M. Electron affinities of uracil: microsolvation effects and polarizable continuum model. The Journal of Physical Chemistry. A. 116: 2343-51. PMID 22299724 DOI: 10.1021/Jp211994K |
0.403 |
|
| 2012 |
Pašteka LF, Melicherčík M, Neogrády P, Urban M. CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states Molecular Physics. 110: 2219-2237. DOI: 10.1080/00268976.2012.668970 |
0.349 |
|
| 2011 |
Dedíková P, Neogrády P, Urban M. Electron affinities of small uracil-water complexes: a comparison of benchmark CCSD(T) calculations with DFT. The Journal of Physical Chemistry. A. 115: 2350-8. PMID 21370814 DOI: 10.1021/Jp111104J |
0.421 |
|
| 2011 |
Pitoňák M, Aquilante F, Hobza P, Neogrády P, Noga J, Urban M. Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals Collection of Czechoslovak Chemical Communications. 76: 713-742. DOI: 10.1135/Cccc2011048 |
0.379 |
|
| 2011 |
Demovič L, Kellö V, Urban M. Relativistic effects in low-lying electronic states of iron Theoretical Chemistry Accounts. 129: 561-566. DOI: 10.1007/S00214-011-0898-8 |
0.363 |
|
| 2011 |
Kraus M, Pitoňák M, Hobza P, Urban M, Neogrády P. Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations International Journal of Quantum Chemistry. 112: 948-959. DOI: 10.1002/Qua.23014 |
0.43 |
|
| 2010 |
Aquilante F, De Vico L, Ferré N, Ghigo G, Malmqvist PA, Neogrády P, Pedersen TB, Pitonák M, Reiher M, Roos BO, Serrano-Andrés L, Urban M, Veryazov V, Lindh R. MOLCAS 7: the next generation. Journal of Computational Chemistry. 31: 224-47. PMID 19499541 DOI: 10.1002/Jcc.21318 |
0.362 |
|
| 2010 |
Noga J, Urban M. Towards the full coupled-cluster model with triples: a retrospective after 25 years Molecular Physics. 108: 2933-2940. DOI: 10.1080/00268976.2010.522607 |
0.323 |
|
| 2010 |
Kraus M, Šimová L, Neogrády P, Urban M. Core–valence correlation effects in the ground and low-lying excited states of GaN Molecular Physics. 108: 467-476. DOI: 10.1080/00268970903563477 |
0.44 |
|
| 2010 |
Granatier J, Urban M, Sadlej AJ. ‘Relativistic bond’ in complexes of Cu, Ag, and Au elements with phosphine Chemical Physics Letters. 484: 154-159. DOI: 10.1016/J.Cplett.2009.11.034 |
0.375 |
|
| 2010 |
CERNUSAK I, URBAN M, ERTL P, BARTLETT RJ. ChemInform Abstract: C2H4B2N2: A Prediction of Ring and Chain Compounds. Cheminform. 24: no-no. DOI: 10.1002/chin.199318050 |
0.532 |
|
| 2009 |
Dedíková P, Demovič L, Pitoňák M, Neogrády P, Urban M. CCSD(T) calculations of the electron affinity of the uracil molecule Chemical Physics Letters. 481: 107-111. DOI: 10.1016/J.Cplett.2009.09.034 |
0.443 |
|
| 2008 |
Dedíková P, Pitonák M, Neogrády P, Cernusák I, Urban M. Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers. The Journal of Physical Chemistry. A. 112: 7115-23. PMID 18593134 DOI: 10.1021/Jp8033903 |
0.677 |
|
| 2008 |
Páleníková J, Kraus M, Neogrády P, Kellö V, Urban M. Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S Molecular Physics. 106: 2333-2344. DOI: 10.1080/00268970802454786 |
0.362 |
|
| 2008 |
Šimová L, Tzeli D, Urban M, Černušák I, Theodorakopoulos G, Petsalakis ID. Structure and energetics of InN and GaN dimers Chemical Physics. 349: 98-108. DOI: 10.1016/J.Chemphys.2008.02.051 |
0.681 |
|
| 2008 |
Šulka M, Pitoňák M, Neogrády P, Urban M. Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach† International Journal of Quantum Chemistry. 108: 2159-2171. DOI: 10.1002/Qua.21743 |
0.38 |
|
| 2007 |
Granatier J, Urban M, Sadlej AJ. Van der Waals complexes of Cu, Ag, and Au with hydrogen sulfide. The bonding character. The Journal of Physical Chemistry. A. 111: 13238-44. PMID 18004828 DOI: 10.1021/Jp0757098 |
0.4 |
|
| 2007 |
Demovič L, Černušák I, Theodorakopoulos G, Petsalakis ID, Urban M. Improved theoretical calculations of InN in its X3Σ− ground state and in the first 3Π excited state Chemical Physics Letters. 447: 215-220. DOI: 10.1016/J.Cplett.2007.09.035 |
0.686 |
|
| 2006 |
Urban M, Kellö V. Relativistic and Electron Correlation Effects as a Tool for Explaining Some Trends in Molecular Properties and Interactions Computing Letters. 1: 259-265. DOI: 10.1163/157404006779194079 |
0.447 |
|
| 2006 |
ák MP, Neogrády P, Kellö V, Urban M. Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations Molecular Physics. 104: 2277-2292. DOI: 10.1080/00268970600662390 |
0.43 |
|
| 2006 |
Pitoňák M, Holka F, Neogrády P, Urban M. Optimized virtual orbitals for correlated calculations : Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities Journal of Molecular Structure-Theochem. 768: 79-89. DOI: 10.1016/J.Theochem.2006.05.018 |
0.407 |
|
| 2006 |
Holka F, Urban M. The dipole moment and molecular properties of CaH: A theoretical study Chemical Physics Letters. 426: 252-256. DOI: 10.1016/J.Cplett.2006.05.108 |
0.423 |
|
| 2005 |
Neogrády P, Szalay PG, Kraemer WP, Urban M. Coupled-cluster study of spectroscopic constants of the alkali metal diatomics: ground and the singlet excited states of Na-2, NaLi, NaK and NaRb Collection of Czechoslovak Chemical Communications. 70: 951-978. DOI: 10.1135/Cccc20050951 |
0.405 |
|
| 2005 |
Holka F, Neogrady P, Kello V, Urban M, Diercksen GHF. Polarizabilities of confined two-electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation Molecular Physics. 103: 2747-2761. DOI: 10.1080/00268970500181160 |
0.343 |
|
| 2005 |
Neogrády P, PitoňáK M, Urban M. Optimized virtual orbitals for correlated calculations: an alternative approach Molecular Physics. 103: 2141-2157. DOI: 10.1080/00268970500096251 |
0.345 |
|
| 2005 |
Urban M, Kellö V. Some Trends in Relativistic and Electron Correlation Effects in Electric Properties of Small Molecules Advances in Quantum Chemistry. 50: 249-269. DOI: 10.1016/S0065-3276(05)50012-1 |
0.399 |
|
| 2005 |
Iliaš M, Jensen HJA, Kellö V, Roos BO, Urban M. Theoretical study of PbO and the PbO anion Chemical Physics Letters. 408: 210-215. DOI: 10.1016/J.Cplett.2005.04.027 |
0.412 |
|
| 2004 |
Kellö V, Antušek A, Urban M. Quasi-relativistic coupled cluster calculations of electric dipole moments and dipole polarizabilities of GeO, SnO, and PbO Journal of Computational Methods in Sciences and Engineering. 4: 753-764. DOI: 10.3233/Jcm-2004-4414 |
0.445 |
|
| 2004 |
Raab J, Antušek A, Biskupič S, Urban M. A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals Collection of Czechoslovak Chemical Communications. 69: 189-212. DOI: 10.1135/Cccc20040189 |
0.44 |
|
| 2003 |
Antušek A, Urban M, Sadlej AJ. Lone pair interactions with coinage metal atoms: Weak van der Waals complexes of the coinage metal atoms with water and ammonia Journal of Chemical Physics. 119: 7247-7262. DOI: 10.1063/1.1605936 |
0.39 |
|
| 2003 |
Iliaš M, Kellö V, Fleig T, Urban M. Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Theoretical Chemistry Accounts. 110: 176-184. DOI: 10.1007/S00214-003-0478-7 |
0.344 |
|
| 2002 |
NEOGRÁDY P, MEDVEĎ M, ČERNUŠÁK I, URBAN M. Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method Molecular Physics. 100: 541-560. DOI: 10.1080/00268970110095660 |
0.663 |
|
| 2002 |
Jansík B, Kellö V, Urban M. Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method† International Journal of Quantum Chemistry. 90: 1240-1248. DOI: 10.1002/Qua.10323 |
0.449 |
|
| 2001 |
Medved M, Urban M, Kellö V, Diercksen GHF. Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO Journal of Molecular Structure-Theochem. 547: 219-232. DOI: 10.1016/S0166-1280(01)00472-9 |
0.403 |
|
| 2000 |
Urban M, Sadlej AJ. Core correlation effects in weak interactions involving transition metal atoms Journal of Chemical Physics. 112: 5-8. DOI: 10.1063/1.480556 |
0.372 |
|
| 2000 |
Pappová A, Černušák I, Urban M, Liebman JF. MBPT and DFT Study of Hydrogen Cyanide Borane(1) Oligomers and Dehydrogenated Analogues† The Journal of Physical Chemistry A. 104: 5810-5816. DOI: 10.1021/Jp9940957 |
0.641 |
|
| 1999 |
Lim IS, Pernpointner M, Seth M, Laerdahl JK, Schwerdtfeger P, Neogrady P, Urban M. Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119 Physical Review A. 60: 2822-2828. DOI: 10.1103/Physreva.60.2822 |
0.3 |
|
| 1998 |
Urban M, Neogrády P, Raab J, Diercksen GHF. Accuracy Assessment of the ROHF-CCSD(T) Calculationsof Dipole Moments of Small Radicals Collection of Czechoslovak Chemical Communications. 63: 1409-1430. DOI: 10.1135/Cccc19981409 |
0.424 |
|
| 1998 |
Urban M, Diercksen GHF, Jurek M. Metastability in the sulphur molecule S2+2 and S3+2 cations. A theoretical study Molecular Physics. 94: 199-208. DOI: 10.1080/002689798168484 |
0.416 |
|
| 1998 |
Iliaš M, Furdík P, Urban M. Comparative Study Of Electron Correlation And Relativistic Effects In Cuf,Agf, And Auf Journal of Physical Chemistry A. 102: 5263-5268. DOI: 10.1021/Jp9803283 |
0.317 |
|
| 1997 |
Urban M, Sadlej A. Binding Of Aluminium To Coinage Metals : Electron Correlation And Relativistic Effects Molecular Physics. 92: 587-600. DOI: 10.1080/002689797170338 |
0.47 |
|
| 1997 |
Barysz M, Urban M. Molecular Properties of Boron-Coinage Metal Dimers: BCu, BAg, BAu1 Advances in Quantum Chemistry. 28: 257-272. DOI: 10.1016/S0065-3276(08)60220-8 |
0.327 |
|
| 1997 |
Medveď M, Urban M, Noga J. CCSD(T) expectation value calculations of first-order properties Theoretical Chemistry Accounts. 98: 75-84. DOI: 10.1007/S002140050282 |
0.403 |
|
| 1997 |
Neogrády P, Kellö V, Urban M, Sadlej AJ. Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects International Journal of Quantum Chemistry. 63: 557-565. DOI: 10.1002/(Sici)1097-461X(1997)63:2<557::Aid-Qua25>3.0.Co;2-3 |
0.367 |
|
| 1996 |
Burda JV, Zahradnik R, Hobza P, Urban M. Dimers of rare gas atoms: CCSD(T), CCSDT and FCI calculations on the (He)2 dimer, CCSD(T) and CCSDT calculations on the (Ne)2 dimer, and CCSD(T) all-electron and pseudopotential calculations on the dimers from (Ne)2 through (Xe)2 Molecular Physics. 89: 425-432. DOI: 10.1080/00268979609482483 |
0.411 |
|
| 1996 |
Parasuk V, Neogrády P, Lischka H, Urban M. A Comparison Of Variational And Coupled-Cluster Calculations Of Molecular Properties : The Polarizabilities Of Beo, 1Sigma G+, And C2, 1Sigma G+, 3Pi U, And 3Sigma G- The Journal of Physical Chemistry. 100: 6325-6331. DOI: 10.1021/Jp9529883 |
0.421 |
|
| 1996 |
Kellö V, Urban M, Sadlej AJ. Electric dipole polarizabilities of negative ions of the coinage metal atoms Chemical Physics Letters. 253: 383-389. DOI: 10.1016/0009-2614(96)00265-5 |
0.369 |
|
| 1995 |
Urban M, Sadlej AJ. Electronic structure and electric properties of the alkali metal dimers Journal of Chemical Physics. 103: 9692-9704. DOI: 10.1063/1.469984 |
0.45 |
|
| 1995 |
Neogrády P, Urban M, Sadlej AJ. Open-shell van der Waals complexes of the coinage metals: Cu…H2O, Ag…H2O, Cu…H2S, and Ag…H2S Journal of Molecular Structure-Theochem. 332: 197-207. DOI: 10.1016/0166-1280(94)03951-G |
0.421 |
|
| 1995 |
Watts JD, Urban M, Bartlett RJ. Accurate electrical and spectroscopic properties ofX 1?+ BeO from coupled-cluster methods Theoretical Chemistry Accounts. 90: 341-355. DOI: 10.1007/Bf01113541 |
0.478 |
|
| 1995 |
Neogrády P, Urban M. Spin-Adapted restricted Hartree–Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals International Journal of Quantum Chemistry. 55: 187-203. DOI: 10.1002/Qua.560550214 |
0.368 |
|
| 1994 |
Neogrády P, Urban M, Hubac̆ I. Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems Journal of Chemical Physics. 100: 3706-3716. DOI: 10.1063/1.466359 |
0.312 |
|
| 1994 |
Cernusak I, Urban M, Stanton JF, Bartlett RJ. C2H4B2N2: Ab Initio Prediction of Structure and Properties of Ring and Chain Compounds The Journal of Physical Chemistry. 98: 8653-8659. DOI: 10.1021/J100086A012 |
0.599 |
|
| 1994 |
Urban M, Watts JD, Bartlett RJ. On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical International Journal of Quantum Chemistry. 52: 211-225. DOI: 10.1002/Qua.560520121 |
0.421 |
|
| 1992 |
Neogrády P, Urban M, Hubač I. Spin adapted restricted open shell coupled cluster theory. Linear version Journal of Chemical Physics. 97: 5074-5080. DOI: 10.1063/1.463828 |
0.379 |
|
| 1992 |
Cernusak I, Urban M, Ertl P, Bartlett RJ. C2H4B2N2: a prediction of ring and chain [boron-nitrogen-carbon] compounds Journal of the American Chemical Society. 114: 10955-10956. DOI: 10.1021/Ja00053A039 |
0.564 |
|
| 1992 |
Neogrády P, Černušák I, Urban M, Bartlett RJ. The isomerization of HNCBH3 ⇌ HCNBH3 Journal of Molecular Structure: Theochem. 258: 261-269. DOI: 10.1016/0166-1280(92)85069-W |
0.659 |
|
| 1992 |
Urban M, Bartlett RJ, Alexander SA. Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results International Journal of Quantum Chemistry. 44: 271-290. DOI: 10.1002/Qua.560440824 |
0.36 |
|
| 1991 |
Diercksen GHF, Sadlej AJ, Urban M. Electric properties of ionic diatoms : BeO Chemical Physics. 158: 19-32. DOI: 10.1016/0301-0104(91)87051-V |
0.376 |
|
| 1991 |
Sadlej AJ, Urban M. Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties: III. Alkali (Li, Na, K, Rb) and alkaline-earth (Be, Mg, Ca, Sr) atoms Journal of Molecular Structure-Theochem. 234: 147-171. DOI: 10.1016/0166-1280(91)89010-X |
0.366 |
|
| 1991 |
Sadlej AJ, Urban M. Mutual dependence of relativistic and electron correlation contributions to molecular properties: the dipole moment of AgH Chemical Physics Letters. 176: 293-302. DOI: 10.1016/0009-2614(91)90033-6 |
0.422 |
|
| 1991 |
Urban M, Sadlej AJ. Molecular electric properties in electronic excited states: multipole moments and polarizabilities of H2O in the lowest1 B 1 and3 B 1 excited states Theoretical Chemistry Accounts. 78: 189-201. DOI: 10.1007/Bf01112868 |
0.368 |
|
| 1990 |
Urban M, Sadlej AJ. The nuclear quadrupole moment of Li : refined calculations of electric field gradients in LiH, LiF, and LiCl Chemical Physics Letters. 173: 157-163. DOI: 10.1016/0009-2614(90)80070-T |
0.309 |
|
| 1990 |
Urban M, Diercksen GHF, Sadlej AJ, Noga J. Direct evaluation of one-electron properties in coupled cluster methods Theoretical Chemistry Accounts. 77: 29-37. DOI: 10.1007/Bf01114650 |
0.427 |
|
| 1989 |
Urban M, Diercksen GH, Černušák I, Havlas Z. MBPT And coupled-cluster activation barriers. The model SN2 reaction: H−+CH3F*lrhar2;CH4+F− Chemical Physics Letters. 159: 155-158. DOI: 10.1016/0009-2614(89)87400-7 |
0.672 |
|
| 1989 |
Špirko V, Diercksen GHF, Sadlej AJ, Urban M. Vibrational spectrum of FHF - from high-level correlated calculations of potential energy surfaces Chemical Physics Letters. 161: 519-527. DOI: 10.1016/0009-2614(89)87032-0 |
0.359 |
|
| 1988 |
Černušák I, Urban M. Effect of electron correlation on SN2 activation barriers. Fourth-order MBPT calculations Collection of Czechoslovak Chemical Communications. 53: 2239-2249. DOI: 10.1135/Cccc19882239 |
0.652 |
|
| 1988 |
Urban M, Bartlett RJ. MBPT and coupled-cluster investigation of isomerization reactions: HCN .ltbbrac. = .rtbbrac. HNC, BH3CN- .ltbbrac. = .rtbbrac. BH3NC-, and HCNBH3 .ltbbrac. = .rtbbrac. HNCBH3 Journal of the American Chemical Society. 110: 4926-4931. DOI: 10.1021/Ja00223A009 |
0.31 |
|
| 1988 |
Noga J, Urban M. On expectation value calculations of one-electron properties using the coupled cluster wave functions Theoretical Chemistry Accounts. 73: 291-306. DOI: 10.1007/Bf00527416 |
0.419 |
|
| 1987 |
Noga J, Bartlett RJ, Urban M. Towards a full CCSDT model for electron correlation. CCSDT-n models Chemical Physics Letters. 134: 126-132. DOI: 10.1016/0009-2614(87)87107-5 |
0.355 |
|
| 1987 |
Urban M, Kellö V, Černušák I, Noga J, Diercksen GHF. Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H2CO → H2 + CO reaction Chemical Physics Letters. 135: 346-351. DOI: 10.1016/0009-2614(87)85169-2 |
0.661 |
|
| 1986 |
Urban M, Noga J, Cole SJ, Bartlett RJ. Erratum: Towards a full CCSDT model for electron correlation [J. Chem. Phys. 83, 4041 (1985)] The Journal of Chemical Physics. 85: 5383-5383. DOI: 10.1063/1.451873 |
0.307 |
|
| 1986 |
Černušák I, Diercksen G, Urban M. On the effect of electron correlation in SN2 reactions: OH− + CH3F ⇌ CH3OH + F− Chemical Physics Letters. 128: 538-544. DOI: 10.1016/0009-2614(86)80669-8 |
0.637 |
|
| 1985 |
Urban M, Noga J, Cole SJ, Bartlett RJ. Towards a full CCSDT model for electron correlation The Journal of Chemical Physics. 83: 4041-4046. DOI: 10.1063/1.449067 |
0.419 |
|
| 1985 |
Kelloe V, Urban M, Noga J, Diercksen GHF. 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 Cheminform. 16. DOI: 10.1002/Chin.198503063 |
0.394 |
|
| 1984 |
Černušák I, Urban M. Monte Carlo calculations of solvent effect in the reaction F- + CH3F = F...CH3....F- Collection of Czechoslovak Chemical Communications. 49: 1854-1868. DOI: 10.1135/Cccc19841854 |
0.608 |
|
| 1984 |
Kello V, Urban M, Noga J, Diercksen GHF. 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 Journal of the American Chemical Society. 106: 5864-5871. DOI: 10.1021/Ja00332A018 |
0.382 |
|
| 1984 |
Urban M, Černušák I, Kellō V. Activation barriers of SN2 reactions: F− + CH3F and H− + CH3F. Fourth-order MB RSPT calculations Chemical Physics Letters. 105: 625-629. DOI: 10.1016/0009-2614(84)85670-5 |
0.626 |
|
| 1984 |
Kellö V, Urban M, Boldyrev AI. Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4 Chemical Physics Letters. 106: 455-459. DOI: 10.1016/0009-2614(84)85339-7 |
0.375 |
|
| 1983 |
Wilson S, Kellö V, Noga J, Urban M. Scaling in second order electron correlation calculations of potential energy curves and spectroscopic constants Molecular Physics. 50: 1323-1333. DOI: 10.1080/00268978300103071 |
0.446 |
|
| 1983 |
Urban M, Noga J, Kellö V. Fourth-order MB-RSPT calculations of the spectroscopic constants and potential energy curve of F2 Theoretical Chemistry Accounts. 62: 549-562. DOI: 10.1007/Bf00557930 |
0.421 |
|
| 1981 |
Noga J, Urban M, Kellö V, Hubač I. Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms Theoretical Chemistry Accounts. 59: 309-317. DOI: 10.1007/Bf00551358 |
0.393 |
|
| 1980 |
Urban M, Hrivnáková S, Hobza P. Ab initio study of the (BH)2 dimer Collection of Czechoslovak Chemical Communications. 45: 3270-3282. DOI: 10.1135/Cccc19803270 |
0.415 |
|
| 1980 |
Urban M, Hubac̆ I, Kellö V, Noga J. The fourth order diagrammatic MB‐RSPT calculations of the correlation energy of ten electron systems Journal of Chemical Physics. 72: 3378-3385. DOI: 10.1063/1.439521 |
0.401 |
|
| 1980 |
Čársky P, Zahradník R, Hubač I, Urban M, Vladimír. 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 Theoretical Chemistry Accounts. 56: 315-328. DOI: 10.1007/Bf00552595 |
0.414 |
|
| 1980 |
Kellö V, Urban M. Fourth‐order diagrammatic MB–RSPT calculations of the correlation energy: N2, CO, F2 and the reaction energy of the process ½F2 + ½H2 = HF International Journal of Quantum Chemistry. 18: 1431-1448. DOI: 10.1002/Qua.560180608 |
0.433 |
|
| 1979 |
Urban M, Kellö V. Applications of perturbation theory to the chemical problems potential energy curves of BH, F2 and N2 Molecular Physics. 38: 1621-1633. DOI: 10.1080/00268977900102691 |
0.402 |
|
| 1979 |
Čársky P, Zahradník R, Urban M, Kellö V. Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H− Chemical Physics Letters. 61: 85-87. DOI: 10.1016/0009-2614(79)85091-5 |
0.42 |
|
| 1979 |
Hubač I, Urban M, Kellö V. The effect of disconnected wavefunction clusters of double excitations on the correlation energy of molecules Chemical Physics Letters. 62: 584-588. DOI: 10.1016/0009-2614(79)80769-1 |
0.425 |
|
| 1978 |
Čársky P, Zahradník R, Urban M, Kellӧ V. Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory Collection of Czechoslovak Chemical Communications. 43: 1965-1973. DOI: 10.1135/Cccc19781965 |
0.348 |
|
| 1978 |
Černušák I, Urban M. Effect of hydration on hydrogen bond in Li+···H2O···OH-. Ab initio SCF calculations Collection of Czechoslovak Chemical Communications. 43: 1956-1964. DOI: 10.1135/Cccc19781956 |
0.623 |
|
| 1978 |
Kellö V, Urban M, Hubač I, Čársky P. AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water Chemical Physics Letters. 58: 83-86. DOI: 10.1016/0009-2614(78)80321-2 |
0.354 |
|
| 1978 |
Kellö V, Urban M, Čársky P, Slanina Z. Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH2, AH3, and AH4 and their positive ions Chemical Physics Letters. 53: 555-559. DOI: 10.1016/0009-2614(78)80068-2 |
0.383 |
|
| 1977 |
Urban M, Kellö V, Hubač I. Calculation of the correlation energy of molecules by many-body rayleigh-schrödinger perturbation theory up to third order Chemical Physics Letters. 51: 170-174. DOI: 10.1016/0009-2614(77)85378-5 |
0.425 |
|
| 1977 |
Hubač I, Urban M. Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory Theoretical Chemistry Accounts. 45: 185-195. DOI: 10.1007/Bf02401399 |
0.356 |
|
| 1977 |
Urban M, Kellö V, Čársky P. Polarization functions for gaussian basis sets for the first row atoms Theoretical Chemistry Accounts. 45: 205-213. DOI: 10.1007/Bf00552682 |
0.326 |
|
| 1975 |
Urban M, Pavlík S, Kellö V, Mardiaková J. Interactions of ions. Ab initio SCF-MO-LCAO calculations of Li + -H 2 O-OH - with a minimal Gaussian basis set Collection of Czechoslovak Chemical Communications. 40: 587-596. DOI: 10.1135/Cccc19750587 |
0.338 |
|
| 1975 |
Urban M, Hobza P. Weak intermolecular interaction Theoretica Chimica Acta. 36: 215-220. DOI: 10.1007/Bf00572561 |
0.389 |
|
| 1975 |
Urban M, Pavlik S, Kelloe V, Mardiakova J. Interactions Of Ions, Ab Initio Scf-Mo-Lcao Calculations Of Li(+)-H2O-Oh(-) With A Minimal Gaussian Basis Set Cheminform. 6. DOI: 10.1002/Chin.197524001 |
0.352 |
|
| 1974 |
Urban M, Polak R. On The Use Of Localized Orbitals For Determination Of Contracted Gaussian Basis Sets In Ab Initio Molecular Calculations Cheminform. 5. DOI: 10.1002/Chin.197449001 |
0.375 |
|
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