| Year |
Citation |
Score |
| 2024 |
Manna D, Lo R, Vacek J, Miriyala VM, Bouř P, Wu T, Osifova Z, Nachtigallová D, Dračinský M, Hobza P. The Stability of Hydrogen-Bonded Ion-Pair Complex Unexpectedly Increases with Increasing Solvent Polarity. Angewandte Chemie (International Ed. in English). e202403218. PMID 38497312 DOI: 10.1002/anie.202403218 |
0.327 |
|
| 2023 |
Civiš S, Lamanec M, Špirko V, Kubišta J, Špet'ko M, Hobza P. Hydrogen Bonding with Hydridic Hydrogen-Experimental Low-Temperature IR and Computational Study: Is a Revised Definition of Hydrogen Bonding Appropriate? Journal of the American Chemical Society. PMID 37036315 DOI: 10.1021/jacs.3c00802 |
0.308 |
|
| 2022 |
Miriyala VM, Lo R, Bouř P, Wu T, Nachtigallová D, Hobza P. Unexpected Strengthening of the H-Bond Complexes in a Polar Solvent Due to a More Efficient Solvation of the Complex Compared to Isolated Monomers. The Journal of Physical Chemistry. A. 126: 7938-7943. PMID 36263696 DOI: 10.1021/acs.jpca.2c05992 |
0.328 |
|
| 2022 |
Lo R, Manna D, Lamanec M, Dračínský M, Bouř P, Wu T, Bastien G, Kaleta J, Miriyala VM, Špirko V, Mašínová A, Nachtigallová D, Hobza P. The stability of covalent dative bond significantly increases with increasing solvent polarity. Nature Communications. 13: 2107. PMID 35440662 DOI: 10.1038/s41467-022-29806-3 |
0.343 |
|
| 2021 |
Lo R, Lamanec M, Wang W, Manna D, Bakandritsos A, Dračínský M, Zbořil R, Nachtigallová D, Hobza P. Structure-directed formation of the dative/covalent bonds in complexes with Cpiperidine. Physical Chemistry Chemical Physics : Pccp. PMID 33589890 DOI: 10.1039/d0cp06280d |
0.312 |
|
| 2021 |
Kolařík J, Bakandritsos A, Bad'ura Z, Lo R, Zoppellaro G, Kment Š, Naldoni A, Zhang Y, Petr M, Tomanec O, Filip J, Otyepka M, Hobza P, Zbořil R. Carboxylated Graphene for Radical-Assisted Ultra-Trace-Level Water Treatment and Noble Metal Recovery. Acs Nano. PMID 33464824 DOI: 10.1021/acsnano.0c10093 |
0.439 |
|
| 2020 |
Pecina A, Eyrilmez SM, Köprülüoğlu C, Miriyala VM, Lepšík M, Fanfrlík J, Řezáč J, Hobza P. SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design. Chempluschem. PMID 32609421 DOI: 10.1002/Cplu.202000120 |
0.319 |
|
| 2019 |
Manna D, Lo R, Hobza P. Spin modification of iron(ii) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies. Dalton Transactions (Cambridge, England : 2003). PMID 31793584 DOI: 10.1039/C9Dt04334A |
0.34 |
|
| 2019 |
Fanfrlík J, Hnyk D, Hobza P. Chalcogen Bonding due to the Exo-Substitution of Icosahedral Dicarbaborane. Molecules (Basel, Switzerland). 24. PMID 31340435 DOI: 10.3390/Molecules24142657 |
0.338 |
|
| 2019 |
Hobza P, Havlas Z. Blue-Shifting Hydrogen Bonds. Chemical Reviews. 100: 4253-4264. PMID 11749346 DOI: 10.1021/Cr990050Q |
0.71 |
|
| 2019 |
Lo R, Manna D, Zbořil R, Nachtigallová D, Hobza P. Spin Crossover in Iron(II) Porphyrazine Induced by Noncovalent Interactions Combined with Hybridization of Iron(II) Porphyrazine and Ligand’s Orbitals: CASPT2, CCSD(T), and DFT Studies The Journal of Physical Chemistry C. 123: 23186-23194. DOI: 10.1021/Acs.Jpcc.9B05352 |
0.336 |
|
| 2019 |
Miriyala VM, Lo R, Haldar S, Sarmah A, Hobza P. Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study The Journal of Physical Chemistry C. 123: 14712-14724. DOI: 10.1021/Acs.Jpcc.8B11867 |
0.6 |
|
| 2019 |
Sarmah A, Hobza P. Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface The Journal of Physical Chemistry C. 123: 6717-6724. DOI: 10.1021/Acs.Jpcc.8B11357 |
0.303 |
|
| 2018 |
de la Torre B, Švec M, Hapala P, Redondo J, Krejčí O, Lo R, Manna D, Sarmah A, Nachtigallová D, Tuček J, Błoński P, Otyepka M, Zbořil R, Hobza P, Jelínek P. Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene. Nature Communications. 9: 2831. PMID 30026582 DOI: 10.1038/S41467-018-05163-Y |
0.51 |
|
| 2018 |
Stasyuk OA, Sedlak R, Guerra CF, Hobza P. Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions. Journal of Chemical Theory and Computation. PMID 29926727 DOI: 10.1021/Acs.Jctc.8B00034 |
0.435 |
|
| 2018 |
Pecina A, Brynda J, Vrzal L, Gnanasekaran R, Horejsi M, Eyrilmez S, Rezac J, Lepsik M, Rezacova P, Hobza P, Majer P, Veverka V, Fanfrlik J. Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29316128 DOI: 10.2210/Pdb5Nxg/Pdb |
0.331 |
|
| 2018 |
Holub J, Růžičková Z, Hobza P, Fanfrlík J, Hnyk D, Růžička A. Various types of non-covalent interactions contributing towards crystal packing of halogenated diphospha-dicarbaborane with an open pentagonal belt New Journal of Chemistry. 42: 10481-10483. DOI: 10.1039/C8Nj00450A |
0.354 |
|
| 2018 |
Gallardo A, Fanfrlík J, Hobza P, Jelínek P. Nature of Binding in Planar Halogen–Benzene Assemblies and Their Possible Visualization in Scanning Probe Microscopy The Journal of Physical Chemistry C. 123: 8379-8386. DOI: 10.1021/Acs.Jpcc.8B09631 |
0.31 |
|
| 2018 |
Zierkiewicz W, Fanfrlík J, Michalczyk M, Michalska D, Hobza P. S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study Chemical Physics. 500: 37-44. DOI: 10.1016/J.Chemphys.2017.11.014 |
0.463 |
|
| 2018 |
Honda DE, Martins JBL, Ventura MM, Eyrilmez SM, Lepšík M, Hobza P, Pecina A, de Freitas SM. Interface Interactions of the Bowman-Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations European Journal of Organic Chemistry. 2018: 5203-5211. DOI: 10.1002/Ejoc.201800754 |
0.355 |
|
| 2017 |
Ajani H, Pecina A, Eyrilmez SM, Fanfrlík J, Haldar S, Řezáč J, Hobza P, Lepšík M. Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking. Acs Omega. 2: 4022-4029. PMID 30023710 DOI: 10.1021/acsomega.7b00503 |
0.59 |
|
| 2017 |
Sedlak R, Eyrilmez SM, Hobza P, Nachtigallova D. The role of the σ-holes in stability of non-bonded chalcogenidebenzene interactions: the ground and excited states. Physical Chemistry Chemical Physics : Pccp. 20: 299-306. PMID 29205238 DOI: 10.1039/C7Cp05537D |
0.37 |
|
| 2017 |
Fanfrlík J, Zierkiewicz W, Švec P, Růžičková Z, Řezáč J, Michalczyk M, Růžička A, Michalska D, Hobza P. Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes. Journal of Molecular Modeling. 23: 328. PMID 29086098 DOI: 10.1007/S00894-017-3502-X |
0.394 |
|
| 2017 |
Becucci M, Mazzoni F, Pietraperzia G, Řezáč J, Natchigallová D, Hobza P. Non-covalent interactions in anisole-(CO) (n = 1, 2) complexes. Physical Chemistry Chemical Physics : Pccp. 19: 22749-22758. PMID 28825742 DOI: 10.1039/C7Cp03763E |
0.407 |
|
| 2017 |
Fanfrlík J, Pecina A, Řezáč J, Sedlak R, Hnyk D, Lepšík M, Hobza P. B-Hπ: a nonclassical hydrogen bond or dispersion contact? Physical Chemistry Chemical Physics : Pccp. 19: 18194-18200. PMID 28555227 DOI: 10.1039/C7Cp02762A |
0.4 |
|
| 2017 |
Sigwalt D, Šekutor M, Cao L, Zavalij PY, Hostaš J, Ajani H, Hobza P, Mlinarić-Majerski K, Glaser R, Isaacs L. Unraveling the Structure-Affinity Relationship Between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids. Journal of the American Chemical Society. PMID 28182422 DOI: 10.1021/Jacs.7B00056 |
0.316 |
|
| 2017 |
Karlicky F, Otyepkova E, Lo R, Pitonak M, Jurecka P, Pykal M, Hobza P, Otyepka M. Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite. Journal of Chemical Theory and Computation. PMID 28145699 DOI: 10.1021/Acs.Jctc.6B01130 |
0.53 |
|
| 2017 |
Hobza P, Nekardová M, Vymětalová L, Khirsariya P, Kováčová S, Jorda R, Kryštof V, Fanfrlík J, Paruch K, Hylsová M. Structural basis of interaction of CDK2 with roscovitine and its analogs possessing bioisosteric central heterocycles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28128514 DOI: 10.1002/Cphc.201601319 |
0.362 |
|
| 2017 |
Pecina A, Haldar S, Fanfrlík J, Meier R, Řezáč J, Lepšík M, Hobza P. SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. Journal of Chemical Information and Modeling. 57: 127-132. PMID 28045518 DOI: 10.1021/Acs.Jcim.6B00513 |
0.621 |
|
| 2017 |
Stasyuk OA, Jakubec D, Vondrášek J, Hobza P. Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes. Journal of Chemical Theory and Computation. 13: 877-885. PMID 27992205 DOI: 10.1021/Acs.Jctc.6B00775 |
0.765 |
|
| 2016 |
Hylsová M, Carbain B, Fanfrlík J, Musilová L, Haldar S, Köprülüoğlu C, Ajani H, Brahmkshatriya PS, Jorda R, Kryštof V, Hobza P, Echalier A, Paruch K, Lepšík M. Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines. European Journal of Medicinal Chemistry. 126: 1118-1128. PMID 28039837 DOI: 10.1016/J.Ejmech.2016.12.023 |
0.616 |
|
| 2016 |
Hostaš J, Sigwalt D, Šekutor M, Ajani H, Dubecký M, Řezáč J, Zavalij PY, Cao L, Wohlschlager C, Mlinarić-Majerski K, Isaacs L, Glaser R, Hobza P. A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27723181 DOI: 10.1002/Chem.201601833 |
0.355 |
|
| 2016 |
Fanfrlik J, Holub J, Ruzickova Z, Rezac J, Lane P, Wann D, Hnyk D, Ruzicka A, Hobza P. Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27595561 DOI: 10.1002/Cphc.201600848 |
0.395 |
|
| 2016 |
Cousido-Siah A, Ruiz FX, Fanfrlik J, Giménez-Dejoz J, Mitschler A, Kamlar M, Vesely J, Ajani H, Pares X, Farrés J, Hobza P, Podjarny AD. IDD388 polyhalogenated derivatives as probes for an improved structure-based selectivity of AKR1B10 inhibitors. Acs Chemical Biology. PMID 27359042 DOI: 10.1021/Acschembio.6B00382 |
0.353 |
|
| 2016 |
Hobza P, Řezáč J. Introduction: Noncovalent Interactions. Chemical Reviews. 116: 4911-2. PMID 27166734 DOI: 10.1021/Acs.Chemrev.6B00247 |
0.316 |
|
| 2016 |
Sedlak R, Stasyuk OA, Fonseca Guerra C, Řezáč J, Růžička A, Hobza P. New Insight into the Nature of Bonding in the Dimers of Lappert's Stannylene and Its Ge Analogs: A Quantum Mechanical Study. Journal of Chemical Theory and Computation. 12: 1696-704. PMID 26953594 DOI: 10.1021/Acs.Jctc.6B00065 |
0.472 |
|
| 2016 |
Řezáč J, Hobza P. Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications. Chemical Reviews. 116: 5038-71. PMID 26943241 DOI: 10.1021/Acs.Chemrev.5B00526 |
0.391 |
|
| 2016 |
Kolář MH, Hobza P. Computer Modeling of Halogen Bonds and Other σ-Hole Interactions. Chemical Reviews. 116: 5155-87. PMID 26840433 DOI: 10.1021/Acs.Chemrev.5B00560 |
0.634 |
|
| 2016 |
Lo R, Švec P, Růžičková Z, Růžička A, Hobza P. On the nature of the stabilisation of the Eπ pnicogen bond in the SbCl3toluene complex. Chemical Communications (Cambridge, England). PMID 26839928 DOI: 10.1039/C5Cc10363K |
0.479 |
|
| 2016 |
Kokoschka M, Galgonek J, Vondrasek J, Hobza P. Computational methods for the description of pharmacologically relevant platinum complexes--molecular structure and bond dissociation. Physical Chemistry Chemical Physics : Pccp. 18: 4051-62. PMID 26777459 DOI: 10.1039/C5Cp03391H |
0.748 |
|
| 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 |
0.4 |
|
| 2016 |
Fanfrlík J, Sedlak R, Pecina A, Rulíšek L, Dostál L, Moncóľ J, Růžička A, Hobza P. The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations. Dalton Transactions (Cambridge, England : 2003). 45: 462-5. PMID 26600006 DOI: 10.1039/C5Dt04381F |
0.352 |
|
| 2016 |
Sponer J, Berger I, Spačková N, Leszczynski J, Hobza P. Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations. Journal of Biomolecular Structure & Dynamics. 1-24. PMID 22607400 DOI: 10.1080/07391102.2000.10506597 |
0.408 |
|
| 2016 |
Rai SK, Singh P, Kumar R, Tewari AK, Hostaš J, Gnanasekaran R, Hobza P. Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding Crystal Growth and Design. 16: 1176-1180. DOI: 10.1021/Acs.Cgd.5B01807 |
0.303 |
|
| 2016 |
Zierkiewicz W, Fanfrlík J, Hobza P, Michalska D, Zeegers-Huyskens T. Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1972-Z |
0.516 |
|
| 2016 |
Hostaš J, Sigwalt D, Šekutor M, Ajani H, Dubecký M, Řezáč J, Zavalij PY, Cao L, Wohlschlager C, Mlinarić-Majerski K, Isaacs L, Glaser R, Hobza P. Inside Back Cover: A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n
]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016) Chemistry - a European Journal. 22: 17487-17487. DOI: 10.1002/Chem.201604747 |
0.306 |
|
| 2015 |
Jakubec D, Hostas J, Laskowski RA, Hobza P, Vondrásek J. Large-Scale Quantitative Assessment of Binding Preferences in Protein-Nucleic Acid Complexes. Journal of Chemical Theory and Computation. 11: 1939-48. PMID 26894243 DOI: 10.1021/Ct501168N |
0.786 |
|
| 2015 |
Řezáč J, Hobza P. Benzene Dimer: Dynamic Structure and Thermodynamics Derived from On-the-Fly ab initio DFT-D Molecular Dynamic Simulations. Journal of Chemical Theory and Computation. 4: 1835-40. PMID 26620327 DOI: 10.1021/Ct8002282 |
0.372 |
|
| 2015 |
Hostaš J, Jakubec D, Laskowski RA, Gnanasekaran R, Řezáč J, Vondrášek J, Hobza P. Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems. Journal of Chemical Theory and Computation. 11: 4086-92. PMID 26575904 DOI: 10.1021/Acs.Jctc.5B00398 |
0.794 |
|
| 2015 |
Řezáč J, Huang Y, Hobza P, Beran GJ. Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods. Journal of Chemical Theory and Computation. 11: 3065-3079. PMID 26575743 DOI: 10.1021/Acs.Jctc.5B00281 |
0.398 |
|
| 2015 |
Haldar S, Kührová P, Banáš P, Spiwok V, Šponer J, Hobza P, Otyepka M. Insights into Stability and Folding of GNRA and UNCG Tetraloops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics. Journal of Chemical Theory and Computation. 11: 3866-77. PMID 26574468 DOI: 10.1021/Acs.Jctc.5B00010 |
0.679 |
|
| 2015 |
Sedlak R, Kolář MH, Hobza P. Polar flattening and the strength of halogen bonding. Journal of Chemical Theory and Computation. 11: 4727-32. PMID 26574261 DOI: 10.1021/Acs.Jctc.5B00687 |
0.653 |
|
| 2015 |
Haldar S, Gnanasekaran R, Hobza P. A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes. Physical Chemistry Chemical Physics : Pccp. 17: 26645-52. PMID 26392236 DOI: 10.1039/C5Cp04427H |
0.7 |
|
| 2015 |
Kolář M, Hostaš J, Hobza P. Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. Physical Chemistry Chemical Physics : Pccp. 17: 23279-80. PMID 26278681 DOI: 10.1039/C5Cp90146D |
0.627 |
|
| 2015 |
Lo R, Fanfrlík J, Lepšík M, Hobza P. The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding. Physical Chemistry Chemical Physics : Pccp. 17: 20814-21. PMID 26213995 DOI: 10.1039/C5Cp03617H |
0.423 |
|
| 2015 |
Řezáč J, Dubecký M, Jurečka P, Hobza P. Extensions and applications of the A24 data set of accurate interaction energies. Physical Chemistry Chemical Physics : Pccp. 17: 19268-77. PMID 26139028 DOI: 10.1039/C5Cp03151F |
0.398 |
|
| 2015 |
Fanfrlík J, Ruiz FX, Kadl?íková A, ?ezá? J, Cousido-Siah A, Mitschler A, Haldar S, Lepšík M, Kolá? MH, Majer P, Podjarny AD, Hobza P. The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. Acs Chemical Biology. 10: 1637-42. PMID 25919404 DOI: 10.1021/Acschembio.5B00151 |
0.669 |
|
| 2015 |
Mazzoni F, Becucci M, Řezáč J, Nachtigallová D, Michels F, Hobza P, Müller-Dethlefs K. Structure and energetics of the anisole-Ar(n) (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations. Physical Chemistry Chemical Physics : Pccp. 17: 12530-7. PMID 25899323 DOI: 10.1039/C5Cp01166C |
0.389 |
|
| 2015 |
Kolář MH, Deepa P, Ajani H, Pecina A, Hobza P. Characteristics of a σ-Hole and the Nature of a Halogen Bond. Topics in Current Chemistry. 359: 1-25. PMID 25791483 DOI: 10.1007/128_2014_606 |
0.702 |
|
| 2015 |
Řezáč J, Nachtigallová D, Mazzoni F, Pasquini M, Pietraperzia G, Becucci M, Müller-Dethlefs K, Hobza P. Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 6740-6. PMID 25752247 DOI: 10.1002/Chem.201406134 |
0.408 |
|
| 2015 |
Pecina A, Lepšík M, Hnyk D, Hobza P, Fanfrlík J. Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes. The Journal of Physical Chemistry. A. 119: 1388-95. PMID 25635676 DOI: 10.1021/Jp511101N |
0.387 |
|
| 2015 |
Vorlová B, Nachtigallová D, Jirásková-Vaníčková J, Ajani H, Jansa P, Rezáč J, Fanfrlík J, Otyepka M, Hobza P, Konvalinka J, Lepšík M. Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study. European Journal of Medicinal Chemistry. 89: 189-97. PMID 25462239 DOI: 10.1016/J.Ejmech.2014.10.043 |
0.499 |
|
| 2015 |
Řezáč J, Nachtigallová D, Mazzoni F, Pasquini M, Pietraperzia G, Becucci M, Müller-Dethlefs K, Hobza P. Cover Picture: Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations (Chem. Eur. J. 18/2015) Chemistry - a European Journal. 21: 6633-6633. DOI: 10.1002/Chem.201590072 |
0.342 |
|
| 2014 |
Řezáč J, Hobza P. Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF Dimer. Journal of Chemical Theory and Computation. 10: 3066-73. PMID 26588277 DOI: 10.1021/Ct500047X |
0.481 |
|
| 2014 |
Řezáč J, Riley KE, Hobza P. Erratum to "S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures". Journal of Chemical Theory and Computation. 10: 1359-60. PMID 26580199 DOI: 10.1021/Ct5000692 |
0.416 |
|
| 2014 |
Mader P, Pecina A, Cígler P, Lepšík M, Šícha V, Hobza P, Grüner B, Fanfrlík J, Brynda J, Řezáčová P. Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations. Biomed Research International. 2014: 389869. PMID 25309911 DOI: 10.1155/2014/389869 |
0.327 |
|
| 2014 |
Dubecký M, Derian R, Jurečka P, Mitas L, Hobza P, Otyepka M. Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy. Physical Chemistry Chemical Physics : Pccp. 16: 20915-23. PMID 25170978 DOI: 10.1039/C4Cp02093F |
0.614 |
|
| 2014 |
Lazar P, Granatier J, Klimeš J, Hobza P, Otyepka M. The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. Physical Chemistry Chemical Physics : Pccp. 16: 20818-27. PMID 25166887 DOI: 10.1039/C4Cp02608J |
0.562 |
|
| 2014 |
Kolář MH, Carloni P, Hobza P. Statistical analysis of σ-holes: a novel complementary view on halogen bonding. Physical Chemistry Chemical Physics : Pccp. 16: 19111-4. PMID 25099396 DOI: 10.1039/C4Cp02621G |
0.713 |
|
| 2014 |
Demovičová L, Hobza P, Řezáč J. Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes. Physical Chemistry Chemical Physics : Pccp. 16: 19115-21. PMID 25099283 DOI: 10.1039/C4Cp02617A |
0.415 |
|
| 2014 |
Fanfrlík J, Přáda A, Padělková Z, Pecina A, Macháček J, Lepšík M, Holub J, Růžička A, Hnyk D, Hobza P. The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics. Angewandte Chemie (International Ed. in English). 53: 10139-42. PMID 25066639 DOI: 10.1002/Anie.201405901 |
0.38 |
|
| 2014 |
Sedlak R, Deepa P, Hobza P. Why Is the L-Shaped Structure of X2···X2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures? The Journal of Physical Chemistry. A. PMID 24796278 DOI: 10.1021/Jp502648E |
0.396 |
|
| 2014 |
Deepa P, Sedlak R, Hobza P. On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid···I2 and DABCO···I2 complexes. Physical Chemistry Chemical Physics : Pccp. 16: 6679-86. PMID 24584418 DOI: 10.1039/C4Cp00055B |
0.415 |
|
| 2014 |
Kolář M, Hostaš J, Hobza P. The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole. Physical Chemistry Chemical Physics : Pccp. 16: 9987-96. PMID 24477636 DOI: 10.1039/c3cp55188a |
0.673 |
|
| 2014 |
Deepa P, Pandiyan BV, Kolandaivel P, Hobza P. Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study. Physical Chemistry Chemical Physics : Pccp. 16: 2038-47. PMID 24343344 DOI: 10.1039/C3Cp53976H |
0.48 |
|
| 2014 |
Tewari AK, Srivastava P, Singh VP, Singh P, Kumar R, Khanna RS, Gnanasekaran R, Hobza P. Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H⋯O=C interaction New Journal of Chemistry. 38: 4885-4892. DOI: 10.1039/C4Nj00679H |
0.375 |
|
| 2014 |
Jaklová Dytrtová J, Fanfrlík J, Norková R, Jakl M, Hobza P. Theoretical insight into the stabilization of triazole fungicides via their interactions with dications International Journal of Mass Spectrometry. 359: 38-43. DOI: 10.1016/J.Ijms.2013.11.011 |
0.334 |
|
| 2013 |
Lepšík M, Řezáč J, Kolář M, Pecina A, Hobza P, Fanfrlík J. The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design. Chempluschem. 78: 921-931. PMID 31986741 DOI: 10.1002/Cplu.201300199 |
0.6 |
|
| 2013 |
Melicherčík M, Pitoňák M, Kellö V, Hobza P, Neogrády P. Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems. Journal of Chemical Theory and Computation. 9: 5296-304. PMID 26592267 DOI: 10.1021/Ct400692B |
0.404 |
|
| 2013 |
Dubecký M, Jurečka P, Derian R, Hobza P, Otyepka M, Mitas L. Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy. Journal of Chemical Theory and Computation. 9: 4287-92. PMID 26589147 DOI: 10.1021/Ct4006739 |
0.585 |
|
| 2013 |
Řezáč J, Šimová L, Hobza P. CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods. Journal of Chemical Theory and Computation. 9: 364-9. PMID 26589039 DOI: 10.1021/Ct3008777 |
0.401 |
|
| 2013 |
Platts JA, Hill JG, Riley KE, Řezáč J, Hobza P. Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods. Journal of Chemical Theory and Computation. 9: 330-7. PMID 26589036 DOI: 10.1021/Ct300842D |
0.422 |
|
| 2013 |
Granatier J, Dubecký M, Lazar P, Otyepka M, Hobza P. Spin-Crossing in an Organometallic Pt-Benzene Complex. Journal of Chemical Theory and Computation. 9: 1461-8. PMID 26587608 DOI: 10.1021/Ct400016C |
0.571 |
|
| 2013 |
Šimová L, Řezáč J, Hobza P. Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction. Journal of Chemical Theory and Computation. 9: 3420-8. PMID 26584097 DOI: 10.1021/Ct4002762 |
0.429 |
|
| 2013 |
Řezáč J, Hobza P. Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit? Journal of Chemical Theory and Computation. 9: 2151-5. PMID 26583708 DOI: 10.1021/Ct400057W |
0.407 |
|
| 2013 |
Pecina A, Lepšík M, Řezáč J, Brynda J, Mader P, Řezáčová P, Hobza P, Fanfrlík J. QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II. The Journal of Physical Chemistry. B. 117: 16096-104. PMID 24289143 DOI: 10.1021/Jp410216M |
0.441 |
|
| 2013 |
Fanfrlík J, Brahmkshatriya PS, Řezáč J, Jílková A, Horn M, Mareš M, Hobza P, Lepšík M. Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors. The Journal of Physical Chemistry. B. 117: 14973-82. PMID 24195769 DOI: 10.1021/Jp409604N |
0.37 |
|
| 2013 |
Sedlak R, Janowski T, Pitoňák M, Rezáč J, Pulay P, Hobza P. The accuracy of quantum chemical methods for large noncovalent complexes. Journal of Chemical Theory and Computation. 9: 3364-3374. PMID 24098094 DOI: 10.1021/Ct400036B |
0.353 |
|
| 2013 |
Riley KE, Hobza P. The relative roles of electrostatics and dispersion in the stabilization of halogen bonds. Physical Chemistry Chemical Physics : Pccp. 15: 17742-51. PMID 24067893 DOI: 10.1039/C3Cp52768A |
0.43 |
|
| 2013 |
Fanfrlík J, Kolá? M, Kamlar M, Hurný D, Ruiz FX, Cousido-Siah A, Mitschler A, Rezá? J, Munusamy E, Lepšík M, Mat?jí?ek P, Veselý J, Podjarny A, Hobza P. Modulation of aldose reductase inhibition by halogen bond tuning. Acs Chemical Biology. 8: 2484-92. PMID 23988122 DOI: 10.1021/Cb400526N |
0.427 |
|
| 2013 |
Trnka J, Sedlak R, Kolář M, Hobza P. Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy Journal of Physical Chemistry A. 117: 4331-4337. PMID 23617807 DOI: 10.1021/Jp401961G |
0.686 |
|
| 2013 |
Kolář M, Fanfrlík J, Lepšík M, Forti F, Luque FJ, Hobza P. Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches. The Journal of Physical Chemistry. B. 117: 5950-62. PMID 23600402 DOI: 10.1021/Jp402117C |
0.674 |
|
| 2013 |
Zierkiewicz W, Zaleśny R, Hobza P. On the nature of unusual intensity changes in the infrared spectra of the enflurane···acetone complexes. Physical Chemistry Chemical Physics : Pccp. 15: 6001-7. PMID 23493886 DOI: 10.1039/C3Cp50385B |
0.352 |
|
| 2013 |
Lazar P, Zhang S, Safá?ová K, Li Q, Froning JP, Granatier J, Hobza P, Zbo?il R, Besenbacher F, Dong M, Otyepka M. Quantification of the interaction forces between metals and graphene by quantum chemical calculations and dynamic force measurements under ambient conditions. Acs Nano. 7: 1646-51. PMID 23346897 DOI: 10.1021/Nn305608A |
0.51 |
|
| 2013 |
Sedlak R, Riley KE, Řezáč J, Pitoňák M, Hobza P. MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 698-707. PMID 23315749 DOI: 10.1002/Cphc.201200850 |
0.408 |
|
| 2013 |
Riley KE, Rezáč J, Hobza P. Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers. Journal of Molecular Modeling. 19: 2879-83. PMID 23296565 DOI: 10.1007/S00894-012-1727-2 |
0.433 |
|
| 2013 |
Kolář M, Hobza P, Bronowska AK. Plugging the explicit σ-holes in molecular docking. Chemical Communications (Cambridge, England). 49: 981-3. PMID 23257988 DOI: 10.1039/C2Cc37584B |
0.65 |
|
| 2013 |
Brahmkshatriya PS, Dobeš P, Fanfrlik J, Rezáç J, Paruch K, Bronowska A, Lepšík M, Hobza P. Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines. Current Computer-Aided Drug Design. 9: 118-29. PMID 23157414 DOI: 10.2174/1573409911309010011 |
0.364 |
|
| 2013 |
Riley KE, Hobza P. On the importance and origin of aromatic interactions in chemistry and biodisciplines. Accounts of Chemical Research. 46: 927-36. PMID 22872015 DOI: 10.1021/Ar300083H |
0.519 |
|
| 2013 |
Haldar S, Spiwok V, Hobza P. On the Association of the Base Pairs on the Silica Surface Based on Free Energy Biased Molecular Dynamics Simulation and Quantum Mechanical Calculations The Journal of Physical Chemistry C. 117: 11066-11075. DOI: 10.1021/Jp400198H |
0.672 |
|
| 2013 |
Hostaš J, Řezáč J, Hobza P. On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions Chemical Physics Letters. 568: 161-166. DOI: 10.1016/J.Cplett.2013.02.069 |
0.408 |
|
| 2012 |
Řezáč J, Riley KE, Hobza P. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules. Journal of Chemical Theory and Computation. 8: 4285-4292. PMID 26605592 DOI: 10.1021/Ct300647K |
0.473 |
|
| 2012 |
Kolář M, Hobza P. On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds. Journal of Chemical Theory and Computation. 8: 1325-33. PMID 26596748 DOI: 10.1021/Ct2008389 |
0.666 |
|
| 2012 |
Řezáč J, Hobza P. Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods. Journal of Chemical Theory and Computation. 8: 141-51. PMID 26592877 DOI: 10.1021/Ct200751E |
0.438 |
|
| 2012 |
Granatier J, Pitoňák M, Hobza P. Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers. Journal of Chemical Theory and Computation. 8: 2282-92. PMID 26588961 DOI: 10.1021/Ct300215P |
0.38 |
|
| 2012 |
Georgakilas V, Otyepka M, Bourlinos AB, Chandra V, Kim N, Kemp KC, Hobza P, Zboril R, Kim KS. Functionalization of graphene: covalent and non-covalent approaches, derivatives and applications. Chemical Reviews. 112: 6156-214. PMID 23009634 DOI: 10.1021/Cr3000412 |
0.456 |
|
| 2012 |
Riley KE, Řezáč J, Hobza P. The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes. Physical Chemistry Chemical Physics : Pccp. 14: 13187-93. PMID 22941183 DOI: 10.1039/C2Cp41874F |
0.396 |
|
| 2012 |
Riley KE, Platts JA, ?ezá? J, Hobza P, Hill JG. Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions Journal of Physical Chemistry A. 116: 4159-4169. PMID 22475190 DOI: 10.1021/Jp211997B |
0.389 |
|
| 2012 |
Hobza P. Calculations on noncovalent interactions and databases of benchmark interaction energies. Accounts of Chemical Research. 45: 663-72. PMID 22225511 DOI: 10.1021/Ar200255P |
0.483 |
|
| 2012 |
Rezáč J, Riley KE, Hobza P. Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. Journal of Computational Chemistry. 33: 691-4. PMID 22173990 DOI: 10.1002/Jcc.22899 |
0.36 |
|
| 2012 |
Haldar S, Kolář M, Sedlák R, Hobza P. Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study The Journal of Physical Chemistry C. 116: 25328-25336. DOI: 10.1021/Jp3071162 |
0.673 |
|
| 2012 |
Granatier J, Lazar P, Prucek R, Šafářová K, Zbořil R, Otyepka M, Hobza P. Interaction of Graphene and Arenes with Noble Metals Journal of Physical Chemistry C. 116: 14151-14162. DOI: 10.1021/Jp3030733 |
0.591 |
|
| 2011 |
Černý J, Pitoňák M, Riley KE, Hobza P. Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes. Journal of Chemical Theory and Computation. 7: 3924-34. PMID 26598338 DOI: 10.1021/Ct200484E |
0.388 |
|
| 2011 |
Řezáč J, Hobza P. Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit. Journal of Chemical Theory and Computation. 7: 685-9. PMID 26596299 DOI: 10.1021/Ct200005P |
0.422 |
|
| 2011 |
Granatier J, Lazar P, Otyepka M, Hobza P. The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations. Journal of Chemical Theory and Computation. 7: 3743-3755. PMID 22076121 DOI: 10.1021/Ct200625H |
0.564 |
|
| 2011 |
Riley KE, Řezáč J, Hobza P. MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets. Physical Chemistry Chemical Physics : Pccp. 13: 21121-5. PMID 22025174 DOI: 10.1039/C1Cp22525A |
0.402 |
|
| 2011 |
Munusamy E, Sedlak R, Hobza P. On the nature of the stabilization of benzene···dihalogen and benzene···dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3253-61. PMID 21997842 DOI: 10.1002/Cphc.201100455 |
0.419 |
|
| 2011 |
Maity S, Patwari GN, Sedlak R, Hobza P. A π-stacked phenylacetylene dimer. Physical Chemistry Chemical Physics : Pccp. 13: 16706-12. PMID 21858279 DOI: 10.1039/C1Cp20677J |
0.429 |
|
| 2011 |
Rezáč J, Riley KE, Hobza P. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. Journal of Chemical Theory and Computation. 7: 2427-2438. PMID 21836824 DOI: 10.1021/Ct2002946 |
0.432 |
|
| 2011 |
Rijs AM, KabelÃ¡Ä M, Abo-Riziq A, Hobza P, de Vries MS. Isolated gramicidin peptides probed by IR spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1816-21. PMID 21656894 DOI: 10.1002/Cphc.201100212 |
0.313 |
|
| 2011 |
Dobes P, Rezác J, Fanfrlík J, Otyepka M, Hobza P. Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails. The Journal of Physical Chemistry. B. 115: 8581-9. PMID 21648479 DOI: 10.1021/Jp202149Z |
0.597 |
|
| 2011 |
Kolář M, Kubař T, Hobza P. On the role of London dispersion forces in biomolecular structure determination. The Journal of Physical Chemistry. B. 115: 8038-46. PMID 21574645 DOI: 10.1021/Jp202878D |
0.629 |
|
| 2011 |
Kolár M, Fanfrlík J, Hobza P. Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation. The Journal of Physical Chemistry. B. 115: 4718-24. PMID 21466174 DOI: 10.1021/Jp2010265 |
0.66 |
|
| 2011 |
Aquino AJ, Nachtigallova D, Hobza P, Truhlar DG, Hättig C, Lischka H. The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. Journal of Computational Chemistry. 32: 1217-27. PMID 21425279 DOI: 10.1002/Jcc.21702 |
0.311 |
|
| 2011 |
Karthikeyan S, Sedlak R, Hobza P. On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations. The Journal of Physical Chemistry. A. 115: 9422-8. PMID 21375294 DOI: 10.1021/Jp1112476 |
0.406 |
|
| 2011 |
Zierkiewicz W, Wieczorek R, Hobza P, Michalska D. Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study. Physical Chemistry Chemical Physics : Pccp. 13: 5105-13. PMID 21290074 DOI: 10.1039/C0Cp02085K |
0.456 |
|
| 2011 |
Dobeš P, Fanfrlík J, Rezáč J, Otyepka M, Hobza P. Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. Journal of Computer-Aided Molecular Design. 25: 223-35. PMID 21286784 DOI: 10.1007/S10822-011-9413-5 |
0.595 |
|
| 2011 |
Kolář M, Kubař T, Hobza P. Sequence-dependent configurational entropy change of DNA upon intercalation. The Journal of Physical Chemistry. B. 114: 13446-54. PMID 20925395 DOI: 10.1021/Jp1019153 |
0.602 |
|
| 2011 |
Fanfrlík J, Bronowska AK, Rezác J, Prenosil O, Konvalinka J, Hobza P. A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands. The Journal of Physical Chemistry. B. 114: 12666-78. PMID 20839830 DOI: 10.1021/Jp1032965 |
0.406 |
|
| 2011 |
Sedlák R, Fanfrlík J, Hnyk D, Hobza P, Lepsík M. Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components. The Journal of Physical Chemistry. A. 114: 11304-11. PMID 20831237 DOI: 10.1021/Jp104411X |
0.505 |
|
| 2011 |
Přenosil O, Pitoňák M, Sedlák R, Kabeláč M, Hobza P. H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study Zeitschrift FüR Physikalische Chemie. 225: 553-574. DOI: 10.1524/Zpch.2011.0109 |
0.328 |
|
| 2011 |
Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenberg JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Defining the hydrogen bond: An account (IUPAC Technical Report) Pure and Applied Chemistry. 83: 1619-1636. DOI: 10.1351/Pac-Rep-10-01-01 |
0.557 |
|
| 2011 |
Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenber JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Definition of the hydrogen bond (IUPAC Recommendations 2011) Pure and Applied Chemistry. 83: 1637-1641. DOI: 10.1351/Pac-Rec-10-01-02 |
0.549 |
|
| 2011 |
Zelený T, Hobza P, Nachtigallová D, Ruckenbauer M, Lischka H. Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA Collection of Czechoslovak Chemical Communications. 76: 631-643. DOI: 10.1135/Cccc2011046 |
0.372 |
|
| 2011 |
Pecina A, Přenosil O, Fanfrlík J, Řezáč J, Granatier J, Hobza P, Lepšík M. On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes Collection of Czechoslovak Chemical Communications. 76: 457-479. DOI: 10.1135/Cccc2011035 |
0.433 |
|
| 2011 |
Hobza P. The calculation of intermolecular interaction energies Annual Reports Section "C" (Physical Chemistry). 107: 148. DOI: 10.1039/C1PC90005F |
0.329 |
|
| 2011 |
Spiwok V, Hobza P, Řezáč J. Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface The Journal of Physical Chemistry C. 115: 19455-19462. DOI: 10.1021/Jp202491J |
0.419 |
|
| 2011 |
Řezáč J, Riley KE, Hobza P. Extensions of the S66 data set: More accurate interaction energies and angular-displaced nonequilibrium geometries Journal of Chemical Theory and Computation. 7: 3466-3470. DOI: 10.1021/Ct200523A |
0.382 |
|
| 2011 |
Riley KE, Hobza P. Strength and character of halogen bonds in protein-ligand complexes Crystal Growth and Design. 11: 4272-4278. DOI: 10.1021/Cg200882F |
0.397 |
|
| 2011 |
Řezáč J, Hobza P. A halogen-bonding correction for the semiempirical PM6 method Chemical Physics Letters. 506: 286-289. DOI: 10.1016/J.Cplett.2011.03.009 |
0.447 |
|
| 2011 |
Riley KE, Hobza P. Noncovalent interactions in biochemistry Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 3-17. DOI: 10.1002/Wcms.8 |
0.475 |
|
| 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 |
0.38 |
|
| 2010 |
Berka K, Laskowski RA, Hobza P, Vondrášek J. Energy Matrix of Structurally Important Side-Chain/Side-Chain Interactions in Proteins. Journal of Chemical Theory and Computation. 6: 2191-203. PMID 26615945 DOI: 10.1021/Ct100007Y |
0.815 |
|
| 2010 |
Riley KE, Pitoňák M, Černý J, Hobza P. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations. Journal of Chemical Theory and Computation. 6: 66-80. PMID 26614320 DOI: 10.1021/Ct900376R |
0.472 |
|
| 2010 |
Gráfová L, Pitoňák M, Řezáč J, Hobza P. Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set. Journal of Chemical Theory and Computation. 6: 2365-76. PMID 26613492 DOI: 10.1021/Ct1002253 |
0.425 |
|
| 2010 |
Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Hobza P, Lischka H. Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proceedings of the National Academy of Sciences of the United States of America. 107: 21453-8. PMID 21115845 DOI: 10.1073/Pnas.1014982107 |
0.324 |
|
| 2010 |
Kolár M, Berka K, Jurecka P, Hobza P. On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2399-408. PMID 20629063 DOI: 10.1002/Cphc.201000109 |
0.83 |
|
| 2010 |
Pitonák M, Rezác J, Hobza P. Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions. Physical Chemistry Chemical Physics : Pccp. 12: 9611-4. PMID 20623085 DOI: 10.1039/C0Cp00158A |
0.375 |
|
| 2010 |
Zgarbová M, Otyepka M, Sponer J, Hobza P, Jurecka P. Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations. Physical Chemistry Chemical Physics : Pccp. 12: 10476-93. PMID 20603660 DOI: 10.1039/C002656E |
0.567 |
|
| 2010 |
Nachtigallová D, Zelený T, Ruckenbauer M, Müller T, Barbatti M, Hobza P, Lischka H. Does stacking restrain the photodynamics of individual nucleobases? Journal of the American Chemical Society. 132: 8261-3. PMID 20513159 DOI: 10.1021/Ja1029705 |
0.402 |
|
| 2010 |
Riley KE, Pitonák M, Jurecka P, Hobza P. Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. Chemical Reviews. 110: 5023-63. PMID 20486691 DOI: 10.1021/Cr1000173 |
0.416 |
|
| 2010 |
Zierkiewicz W, Michalska D, Hobza P. Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study. Physical Chemistry Chemical Physics : Pccp. 12: 2888-94. PMID 20449379 DOI: 10.1039/B920433D |
0.453 |
|
| 2010 |
Crews BO, Abo-Riziq A, Pluhácková K, Thompson P, Hill G, Hobza P, de Vries MS. Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy. Physical Chemistry Chemical Physics : Pccp. 12: 3597-605. PMID 20336258 DOI: 10.1039/B925340H |
0.414 |
|
| 2010 |
Morgado CA, Jurecka P, Svozil D, Hobza P, Sponer J. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions. Physical Chemistry Chemical Physics : Pccp. 12: 3522-34. PMID 20336251 DOI: 10.1039/B924461A |
0.424 |
|
| 2010 |
Rezác J, Hobza P, Harris SA. Stretched DNA investigated using molecular-dynamics and quantum-mechanical calculations. Biophysical Journal. 98: 101-10. PMID 20074515 DOI: 10.1016/J.Bpj.2009.08.062 |
0.355 |
|
| 2010 |
Svozil D, Hobza P, Sponer J. Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations? The Journal of Physical Chemistry. B. 114: 1191-203. PMID 20000584 DOI: 10.1021/Jp910788E |
0.397 |
|
| 2010 |
Gloaguen E, Valdes H, Pagliarulo F, Pollet R, Tardivel B, Hobza P, Piuzzi F, Mons M. Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptides. The Journal of Physical Chemistry. A. 114: 2973-82. PMID 19817381 DOI: 10.1021/Jp904216F |
0.439 |
|
| 2010 |
Berka K, Laskowski RA, Hobza P, Vondrášek J. Energy matrix of structurally important side-chain/ side-chain interactions in proteins Journal of Chemical Theory and Computation. 6: 2191-2203. DOI: 10.1021/ct100007y |
0.715 |
|
| 2010 |
Nachtigallová D, Barbatti M, Szymczak JJ, Hobza P, Lischka H. The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution Chemical Physics Letters. 497: 129-134. DOI: 10.1016/J.Cplett.2010.07.098 |
0.354 |
|
| 2009 |
Valdes H, Pluhackova K, Hobza P. Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins. Journal of Chemical Theory and Computation. 5: 2248-56. PMID 26616611 DOI: 10.1021/Ct900174F |
0.446 |
|
| 2009 |
Korth M, Pitoňák M, Řezáč J, Hobza P. A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods. Journal of Chemical Theory and Computation. 6: 344-52. PMID 26614342 DOI: 10.1021/Ct900541N |
0.439 |
|
| 2009 |
Řezáč J, Fanfrlík J, Salahub D, Hobza P. Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes. Journal of Chemical Theory and Computation. 5: 1749-60. PMID 26610000 DOI: 10.1021/ct9000922 |
0.586 |
|
| 2009 |
Morgado CA, Jurečka P, Svozil D, Hobza P, Šponer J. Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description. Journal of Chemical Theory and Computation. 5: 1524-44. PMID 26609846 DOI: 10.1021/Ct9000125 |
0.437 |
|
| 2009 |
Riley KE, Murray JS, Politzer P, Concha MC, Hobza P. Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone. Journal of Chemical Theory and Computation. 5: 155-63. PMID 26609829 DOI: 10.1021/Ct8004134 |
0.455 |
|
| 2009 |
Ran J, Hobza P. On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations. Journal of Chemical Theory and Computation. 5: 1180-5. PMID 26609627 DOI: 10.1021/Ct900036Y |
0.437 |
|
| 2009 |
Šponer J, Zgarbová M, Jurečka P, Riley KE, Šponer JE, Hobza P. Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2'-OH Group of Ribose. Journal of Chemical Theory and Computation. 5: 1166-79. PMID 26609626 DOI: 10.1021/Ct800547K |
0.431 |
|
| 2009 |
Berka K, Laskowski R, Riley KE, Hobza P, Vondrášek J. Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures. Journal of Chemical Theory and Computation. 5: 982-92. PMID 26609607 DOI: 10.1021/Ct800508V |
0.819 |
|
| 2009 |
Cerný J, Hobza P. Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes. Chemical Communications (Cambridge, England). 46: 383-5. PMID 20066299 DOI: 10.1039/B913209K |
0.419 |
|
| 2009 |
Maity S, Sedlak R, Hobza P, Patwari GN. Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C-H...pi interactions. Physical Chemistry Chemical Physics : Pccp. 11: 9738-43. PMID 19851551 DOI: 10.1039/B911926D |
0.444 |
|
| 2009 |
Cerný J, Hobza P. The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking. Physical Chemistry Chemical Physics : Pccp. 7: 1624-6. PMID 19787917 DOI: 10.1039/B502769C |
0.459 |
|
| 2009 |
Rejnek J, Hanus M, Kabelác M, Ryjácek F, Hobza P. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine. Physical Chemistry Chemical Physics : Pccp. 7: 2006-17. PMID 19787906 DOI: 10.1039/B501499A |
0.422 |
|
| 2009 |
Konvalinka J, Illnerová H, Hobza P, Horejsí V, Holý A, Jungwirth P, Paces V, Martásek P, Zlatuska J. Czech bibliometric system fosters mediocre research. Nature. 460: 1079. PMID 19713911 DOI: 10.1038/4601079C |
0.44 |
|
| 2009 |
Ran J, Hobza P. Nature of bonding in nine planar hydrogen-bonded adenine...thymine base pairs. The Journal of Physical Chemistry. B. 113: 2933-6. PMID 19708119 DOI: 10.1021/Jp810001V |
0.483 |
|
| 2009 |
Zendlová L, Reha D, Hocek M, Hobza P. Theoretical study of the stability of the DNA duplexes modified by a series of hydrophobic base analogues. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 7601-10. PMID 19569131 DOI: 10.1002/Chem.200802170 |
0.434 |
|
| 2009 |
Sedlak R, Hobza P, Patwari GN. Hydrogen-bonded complexes of phenylacetylene with water, methanol, ammonia, and methylamine. The origin of methyl group-induced hydrogen bond switching. The Journal of Physical Chemistry. A. 113: 6620-5. PMID 19514784 DOI: 10.1021/Jp900813N |
0.442 |
|
| 2009 |
Cerný J, Vondrásek J, Hobza P. Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-cage protein. The Journal of Physical Chemistry. B. 113: 5657-60. PMID 19444987 DOI: 10.1021/Jp9004746 |
0.759 |
|
| 2009 |
Kabelác M, Hobza P, Spirko V. The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies. Physical Chemistry Chemical Physics : Pccp. 11: 3921-6. PMID 19440620 DOI: 10.1039/B823373J |
0.344 |
|
| 2009 |
Kabelác M, Hobza P, Spirko V. The structure and vibrational dynamics of the pyrrole dimer. Physical Chemistry Chemical Physics : Pccp. 11: 3885-91. PMID 19440616 DOI: 10.1039/B822764K |
0.417 |
|
| 2009 |
Zelený T, Hobza P, Kabelác M. Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium. Physical Chemistry Chemical Physics : Pccp. 11: 3430-5. PMID 19421545 DOI: 10.1039/B819350A |
0.5 |
|
| 2009 |
Zierkiewicz W, Komorowski L, Michalska D, Cerny J, Hobza P. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine. The Journal of Physical Chemistry. B. 112: 16734-40. PMID 19367910 DOI: 10.1021/Jp8058118 |
0.451 |
|
| 2009 |
Berka K, Hobza P, Vondrásek J. Analysis of energy stabilization inside the hydrophobic core of rubredoxin. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 543-8. PMID 19170065 DOI: 10.1002/Cphc.200800401 |
0.813 |
|
| 2009 |
Pitonák M, Neogrády P, Cerný J, Grimme S, Hobza P. Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 282-9. PMID 19115327 DOI: 10.1002/Cphc.200800718 |
0.474 |
|
| 2009 |
Pluhácková K, Grimme S, Hobza P. On the importance of electron correlation effects for the intramolecular stacking geometry of a bis-thiophene derivative. The Journal of Physical Chemistry. A. 112: 12469-74. PMID 18998658 DOI: 10.1021/Jp8051664 |
0.388 |
|
| 2009 |
Cerný J, Kabelác M, Hobza P. Double-helical --> ladder structural transition in the B-DNA is induced by a loss of dispersion energy. Journal of the American Chemical Society. 130: 16055-9. PMID 18975944 DOI: 10.1021/Ja805428Q |
0.352 |
|
| 2009 |
Fanfrlík J, Brynda J, Rezác J, Hobza P, Lepsík M. Interpretation of protein/ligand crystal structure using QM/MM calculations: case of HIV-1 protease/metallacarborane complex. The Journal of Physical Chemistry. B. 112: 15094-102. PMID 18975888 DOI: 10.1021/Jp803528W |
0.374 |
|
| 2009 |
Matejicek P, Zednik J, Uselova K, Plestil J, Fanfrlik J, Nykänen A, Ruokolainen J, Hobza P, Prochazka K. Stimuli-Responsive Nanoparticles Based on Interaction of Metallacarborane with Poly(ethylene oxide) Macromolecules. 42: 4829-4837. DOI: 10.1021/Ma900484Y |
0.347 |
|
| 2009 |
Pitoňák M, Janowski T, Neogrády P, Pulay P, Hobza P. Convergence of the CCSD(T) correction term for the stacked complex methyl adenine-methyl thymine: Comparison with lower-cost alternatives Journal of Chemical Theory and Computation. 5: 1761-1766. DOI: 10.1021/Ct900126Q |
0.347 |
|
| 2009 |
Řezáč J, Fanfrlík J, Salahub D, Hobza P. Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes Journal of Chemical Theory and Computation. 5: 1749-1760. DOI: 10.1021/Ct9000922 |
0.624 |
|
| 2008 |
Riley KE, Hobza P. Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses. Journal of Chemical Theory and Computation. 4: 232-42. PMID 26620655 DOI: 10.1021/Ct700216W |
0.479 |
|
| 2008 |
Biedermannova L, E. Riley K, Berka K, Hobza P, Vondrasek J. Another role of proline: Stabilization interactions in proteins and protein complexes concerning proline and tryptophane Physical Chemistry Chemical Physics. 10: 6350-6359. PMID 18972023 DOI: 10.1039/B805087B |
0.831 |
|
| 2008 |
Nachtigallová D, Hobza P, Ritze HH. Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions. Physical Chemistry Chemical Physics : Pccp. 10: 5689-97. PMID 18956103 DOI: 10.1039/B806323K |
0.342 |
|
| 2008 |
Pitonák M, Riley KE, Neogrády P, Hobza P. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1636-44. PMID 18574830 DOI: 10.1002/Cphc.200800286 |
0.491 |
|
| 2008 |
Callahan MP, Gengeliczki Z, Svadlenak N, Valdes H, Hobza P, de Vries MS. Non-standard base pairing and stacked structures in methyl xanthine clusters. Physical Chemistry Chemical Physics : Pccp. 10: 2819-26. PMID 18464999 DOI: 10.1039/B719874D |
0.381 |
|
| 2008 |
Cerný J, Tong X, Hobza P, Müller-Dethlefs K. Competition between stacking and hydrogen bonding: theoretical study of the phenol...Ar cation and neutral complex and comparison to experiment. Physical Chemistry Chemical Physics : Pccp. 10: 2780-4. PMID 18464994 DOI: 10.1039/b801460b |
0.39 |
|
| 2008 |
Valdes H, Pluhácková K, Pitonák M, Rezác J, Hobza P. Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field. Physical Chemistry Chemical Physics : Pccp. 10: 2747-57. PMID 18464990 DOI: 10.1039/B719294K |
0.387 |
|
| 2008 |
Sponer J, Riley KE, Hobza P. Nature and magnitude of aromatic stacking of nucleic acid bases. Physical Chemistry Chemical Physics : Pccp. 10: 2595-610. PMID 18464974 DOI: 10.1039/B719370J |
0.399 |
|
| 2008 |
Vácha R, Cwiklik L, Rezác J, Hobza P, Jungwirth P, Valsaraj K, Bahr S, Kempter V. Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces. The Journal of Physical Chemistry. A. 112: 4942-50. PMID 18461919 DOI: 10.1021/Jp711813P |
0.535 |
|
| 2008 |
Murray JS, Concha MC, Lane P, Hobza P, Politzer P. Blue shifts vs red shifts in sigma-hole bonding. Journal of Molecular Modeling. 14: 699-704. PMID 18438691 DOI: 10.1007/S00894-008-0307-Y |
0.403 |
|
| 2008 |
Valdes H, Spiwok V, Rezac J, Reha D, Abo-Riziq AG, de Vries MS, Hobza P. Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: experiment and theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 4886-98. PMID 18421727 DOI: 10.1002/Chem.200800085 |
0.468 |
|
| 2008 |
Wang W, Hobza P. Theoretical study on the complexes of benzene with isoelectronic nitrogen-containing heterocycles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1003-9. PMID 18389512 DOI: 10.1002/Cphc.200700587 |
0.442 |
|
| 2008 |
Cerný J, Tong X, Hobza P, Müller-Dethlefs K. State of the art theoretical study and comparison to experiment for the phenol...argon complex. The Journal of Chemical Physics. 128: 114319. PMID 18361583 DOI: 10.1063/1.2838185 |
0.47 |
|
| 2008 |
Wang W, Hobza P. Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes. The Journal of Physical Chemistry. A. 112: 4114-9. PMID 18345653 DOI: 10.1021/Jp710992H |
0.387 |
|
| 2008 |
Riley KE, Hobza P. A DFT-D investigation of the mechanisms for activation of the wild-type and S810L mutated mineralocorticoid receptor by steroid hormones. The Journal of Physical Chemistry. B. 112: 3157-63. PMID 18284228 DOI: 10.1021/Jp076362B |
0.359 |
|
| 2008 |
Nachtigallová D, Hobza P, Spirko V. Assigning the NH stretches of the guanine tautomers using adiabatic separation: CCSD(T) benchmark calculations. The Journal of Physical Chemistry. A. 112: 1854-6. PMID 18269271 DOI: 10.1021/Jp711151A |
0.325 |
|
| 2008 |
Bendová-Biedermannová L, Hobza P, Vondrásek J. Identifying stabilizing key residues in proteins using interresidue interaction energy matrix. Proteins. 72: 402-13. PMID 18214960 DOI: 10.1002/Prot.21938 |
0.766 |
|
| 2008 |
Valdés H, Klusák V, Pitonák M, Exner O, Starý I, Hobza P, Rulísek L. Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide. Journal of Computational Chemistry. 29: 861-70. PMID 17963233 DOI: 10.1002/Jcc.20841 |
0.432 |
|
| 2008 |
Wang W, Pitonák M, Hobza P. C-H stretching vibrational shift of benzene dimer: consistency of experiment and calculation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2107-11. PMID 17763495 DOI: 10.1002/Cphc.200700415 |
0.369 |
|
| 2008 |
Řezáč J, Jurečka P, Riley KE, Černý J, Valdes H, Pluháčková K, Berka K, Řezáč T, Pitoňák M, Vondrášek J, Hobza P. Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): A users manual and examples Collection of Czechoslovak Chemical Communications. 73: 1261-1270. DOI: 10.1135/Cccc20081261 |
0.745 |
|
| 2008 |
Řezáč J, Berka K, Horinek D, Hobza P, Vondrášek J. The Stabilization Energy of the GLU-LYS Salt Bridge in the Protein/Water Environment: Correlated Quantum Chemical ab initio, DFT and Empirical Potential Studies Collection of Czechoslovak Chemical Communications. 73: 921-936. DOI: 10.1135/Cccc20080921 |
0.769 |
|
| 2008 |
Wang W, Hobza P. Application of Berlin's Theorem to Bond-Length Changes in Isolated Molecules and Red- and Blue-Shifting H-Bonded Clusters Collection of Czechoslovak Chemical Communications. 73: 862-872. DOI: 10.1135/Cccc20080862 |
0.387 |
|
| 2008 |
Řezáč J, Hobza P. Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks Collection of Czechoslovak Chemical Communications. 73: 161-174. DOI: 10.1135/Cccc20080161 |
0.413 |
|
| 2007 |
Riley KE, Vondrásek J, Hobza P. Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest. Physical Chemistry Chemical Physics : Pccp. 9: 5555-60. PMID 17957311 DOI: 10.1039/B708089A |
0.767 |
|
| 2007 |
Cerný J, Hobza P. Non-covalent interactions in biomacromolecules. Physical Chemistry Chemical Physics : Pccp. 9: 5291-303. PMID 17914464 DOI: 10.1039/B704781A |
0.472 |
|
| 2007 |
Kabelác M, Valdes H, Sherer EC, Cramer CJ, Hobza P. Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. Physical Chemistry Chemical Physics : Pccp. 9: 5000-8. PMID 17851596 DOI: 10.1039/B707182E |
0.469 |
|
| 2007 |
Sedlák R, Jurecka P, Hobza P. Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry. The Journal of Chemical Physics. 127: 075104. PMID 17718635 DOI: 10.1063/1.2759207 |
0.414 |
|
| 2007 |
Vondrásek J, Kubar T, Jenney FE, Adams MW, Kozísek M, Cerný J, Sklenár V, Hobza P. Dispersion interactions govern the strong thermal stability of a protein. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 9022-7. PMID 17696186 DOI: 10.1002/Chem.200700428 |
0.748 |
|
| 2007 |
Bendová L, Jurecka P, Hobza P, Vondrásek J. Model of peptide bond-aromatic ring interaction: correlated ab initio quantum chemical study. The Journal of Physical Chemistry. B. 111: 9975-9. PMID 17672495 DOI: 10.1021/Jp072859+ |
0.787 |
|
| 2007 |
Riley KE, Hobza P. Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes. The Journal of Physical Chemistry. A. 111: 8257-63. PMID 17649987 DOI: 10.1021/Jp073358R |
0.478 |
|
| 2007 |
Abo-riziq A, Crews BO, Compagnon I, Oomens J, Meijer G, Von Helden G, Kabelac M, Hobza P, de Vries MS. The mid-IR spectra of 9-ethyl guanine, guanosine, and 2-deoxyguanosine. The Journal of Physical Chemistry. A. 111: 7529-36. PMID 17625809 DOI: 10.1021/Jp072183I |
0.326 |
|
| 2007 |
Kolár M, Hobza P. Accurate theoretical determination of the structure of aromatic complexes is complicated: the phenol dimer and phenol...methanol cases. The Journal of Physical Chemistry. A. 111: 5851-4. PMID 17566991 DOI: 10.1021/Jp071486+ |
0.669 |
|
| 2007 |
Muchová E, Slavícek P, Sobolewski AL, Hobza P. Glycine in an electronically excited state: ab initio electronic structure and dynamical calculations. The Journal of Physical Chemistry. A. 111: 5259-69. PMID 17530834 DOI: 10.1021/Jp071483X |
0.754 |
|
| 2007 |
Pluhácková K, Hobza P. On the nature of the surprisingly small (red) shift in the halothane...acetone complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1352-6. PMID 17487895 DOI: 10.1002/Cphc.200700153 |
0.384 |
|
| 2007 |
Fanfrlík J, Hnyk D, Lepsík M, Hobza P. Interaction of heteroboranes with biomolecules. Part 2. The effect of various metal vertices and exo-substitutions. Physical Chemistry Chemical Physics : Pccp. 9: 2085-93. PMID 17464389 DOI: 10.1039/B617776J |
0.404 |
|
| 2007 |
Lee EC, Kim D, Jurecka P, Tarakeshwar P, Hobza P, Kim KS. Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems. The Journal of Physical Chemistry. A. 111: 3446-57. PMID 17429954 DOI: 10.1021/Jp068635T |
0.455 |
|
| 2007 |
Kubar T, Jurecka P, Cerný J, Rezac J, Otyepka M, Valdés H, Hobza P. Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems. The Journal of Physical Chemistry. A. 111: 5642-7. PMID 17411021 DOI: 10.1021/Jp068858J |
0.595 |
|
| 2007 |
Zendlová L, Hobza P, Kabelác M. Stability of nucleic acid base pairs in organic solvents: molecular dynamics, molecular dynamics/quenching, and correlated ab initio study. The Journal of Physical Chemistry. B. 111: 2591-609. PMID 17302446 DOI: 10.1021/Jp065418J |
0.468 |
|
| 2007 |
de Vries MS, Hobza P. Gas-phase spectroscopy of biomolecular building blocks. Annual Review of Physical Chemistry. 58: 585-612. PMID 17291183 DOI: 10.1146/Annurev.Physchem.57.032905.104722 |
0.338 |
|
| 2007 |
Cerný J, Jurecka P, Hobza P, Valdés H. Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides. The Journal of Physical Chemistry. A. 111: 1146-54. PMID 17253667 DOI: 10.1021/Jp066504M |
0.367 |
|
| 2007 |
Rejnek J, Hobza P. Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels. The Journal of Physical Chemistry. B. 111: 641-5. PMID 17228922 DOI: 10.1021/Jp0661692 |
0.487 |
|
| 2007 |
Szatyłowicz H, Krygowski TM, Hobza P. How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline. The Journal of Physical Chemistry. A. 111: 170-5. PMID 17201400 DOI: 10.1021/Jp065336V |
0.413 |
|
| 2007 |
Jurečka P, Černý J, Hobza P, Salahub DR. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations Journal of Computational Chemistry. 28: 555-569. PMID 17186489 DOI: 10.1002/Jcc.20570 |
0.596 |
|
| 2007 |
Rezác J, Hobza P. On the nature of DNA-duplex stability. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2983-9. PMID 17183597 DOI: 10.1002/Chem.200601120 |
0.452 |
|
| 2007 |
Kabelác M, Sherer EC, Cramer CJ, Hobza P. DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2067-77. PMID 17146828 DOI: 10.1002/Chem.200601007 |
0.472 |
|
| 2007 |
Tâme Parreira RL, Galembeck SE, Hobza P. On the origin of red and blue shifts of X-H and C-H stretching vibrations in formic acid (formate ion) and proton donor complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 87-92. PMID 17121408 DOI: 10.1002/Cphc.200600435 |
0.35 |
|
| 2007 |
Kabelác M, Hobza P. Na+, Mg2+, and Zn2+ binding to all tautomers of adenine, cytosine, and thymine and the eight most stable keto/enol tautomers of guanine: a correlated ab initio quantum chemical study. The Journal of Physical Chemistry. B. 110: 14515-23. PMID 16854164 DOI: 10.1021/Jp062249U |
0.391 |
|
| 2007 |
Kabelác M, Zendlová L, Reha D, Hobza P. Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: molecular mechanics and correlated ab initio study. The Journal of Physical Chemistry. B. 109: 12206-13. PMID 16852505 DOI: 10.1021/Jp045970D |
0.422 |
|
| 2007 |
Fanfrlík J, Lepsík M, Horinek D, Havlas Z, Hobza P. Interaction of carboranes with biomolecules: formation of dihydrogen bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1100-5. PMID 16671116 DOI: 10.1002/Cphc.200500648 |
0.76 |
|
| 2007 |
Dobes P, Otyepka M, Strnad M, Hobza P. Interaction energies for the purine inhibitor roscovitine with cyclin-dependent kinase 2: correlated ab initio quantum-chemical, DFT and empirical calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 4297-304. PMID 16575928 DOI: 10.1002/Chem.200501269 |
0.639 |
|
| 2007 |
Spirko V, Hobza P. Theoretical investigations into the blue-shifting hydrogen bond in benzene complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 640-3. PMID 16514693 DOI: 10.1002/Cphc.200500565 |
0.44 |
|
| 2007 |
Otyepka M, Sklenovský P, Horinek D, Kubar T, Hobza P. How the stabilization of INK4 tumor suppressor 3D structure evaluated by quantum chemical and molecular mechanics calculations corresponds well with experimental results: interplay of association enthalpy, entropy, and solvation effects. The Journal of Physical Chemistry. B. 110: 4423-9. PMID 16509744 DOI: 10.1021/Jp056890S |
0.631 |
|
| 2007 |
Reha D, Hocek M, Hobza P. Exceptional thermodynamic stability of DNA duplexes modified by nonpolar base analogues is due to increased stacking interactions and favorable solvation: Correlated ab initio calculations and molecular dynamics simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 3587-95. PMID 16502452 DOI: 10.1002/Chem.200501126 |
0.456 |
|
| 2007 |
Zendlová L, Hobza P, Kabelác M. Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 439-47. PMID 16463334 DOI: 10.1002/Cphc.200500311 |
0.409 |
|
| 2007 |
Kubar T, Hanus M, Ryjácek F, Hobza P. Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by dispersion energy: quantum chemical calculations and molecular mechanics simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 280-90. PMID 16294358 DOI: 10.1002/Chem.200500725 |
0.464 |
|
| 2007 |
Dabkowska I, Jurecka P, Hobza P. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level. The Journal of Chemical Physics. 122: 204322. PMID 15945739 DOI: 10.1063/1.1906205 |
0.497 |
|
| 2007 |
Vrábel M, Hocek M, Havran L, Fojta M, Votruba I, Klepetářová B, Pohl R, Rulíšek L, Zendlová L, Hobza P, Shih I, Mabery E, Mackman R. Purines Bearing Phenanthroline or Bipyridine Ligands and Their RuII Complexes in Position 8 as Model Compounds for Electrochemical DNA Labeling – Synthesis, Crystal Structure, Electrochemistry, Quantum Chemical Calculations, Cytostatic and Antiviral Activity European Journal of Inorganic Chemistry. 2007: 1752-1769. DOI: 10.1002/Ejic.200700030 |
0.323 |
|
| 2006 |
Kabelác M, Hobza P. Hydration and stability of nucleic acid bases and base pairs. Physical Chemistry Chemical Physics : Pccp. 9: 903-17. PMID 17301881 DOI: 10.1039/B614420A |
0.436 |
|
| 2006 |
Pluhácková K, Jurecka P, Hobza P. Stabilisation energy of C(6)H(6)...C(6)X(6) (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels. Physical Chemistry Chemical Physics : Pccp. 9: 755-60. PMID 17268688 DOI: 10.1039/B615318F |
0.436 |
|
| 2006 |
Muchová E, Spirko V, Hobza P, Nachtigallová D. Theoretical study of photoacidity of HCN: the effect of complexation with water. Physical Chemistry Chemical Physics : Pccp. 8: 4866-73. PMID 17066176 DOI: 10.1039/B610001E |
0.765 |
|
| 2006 |
Jurecka P, Sponer J, Cerný J, Hobza P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Physical Chemistry Chemical Physics : Pccp. 8: 1985-93. PMID 16633685 DOI: 10.1039/B600027D |
0.407 |
|
| 2006 |
Valdés H, Reha D, Hobza P. Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations. The Journal of Physical Chemistry. B. 110: 6385-96. PMID 16553458 DOI: 10.1021/Jp057425Y |
0.38 |
|
| 2006 |
Sponer J, Jurecka P, Marchan I, Luque FJ, Orozco M, Hobza P. Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2854-65. PMID 16425171 DOI: 10.1002/Chem.200501239 |
0.422 |
|
| 2006 |
Pérez A, Sponer J, Jurecka P, Hobza P, Luque FJ, Orozco M. Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 5062-6. PMID 15977281 DOI: 10.1002/Chem.200500255 |
0.412 |
|
| 2006 |
Zierkiewicz W, Jurecka P, Hobza P. On differences between hydrogen bonding and improper blue-shifting hydrogen bonding. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 609-17. PMID 15881576 DOI: 10.1002/Cphc.200400243 |
0.442 |
|
| 2006 |
Hobza P, Zahradník R, Müller-Dethlefs K. The World of Non-Covalent Interactions: 2006 Collection of Czechoslovak Chemical Communications. 71: 443-531. DOI: 10.1135/Cccc20060443 |
0.625 |
|
| 2006 |
Zierkiewicz W, Michalska D, Černý J, Hobza P. Cation–π complexes between alkali metal cation andpara-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations Molecular Physics. 104: 2317-2325. DOI: 10.1080/00268970600652839 |
0.439 |
|
| 2005 |
Brauer B, Gerber RB, Kabelác M, Hobza P, Bakker JM, Abo Riziq AG, de Vries MS. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings. The Journal of Physical Chemistry. A. 109: 6974-84. PMID 16834057 DOI: 10.1021/Jp051767M |
0.378 |
|
| 2005 |
Dabkowska I, Gonzalez HV, Jurecka P, Hobza P. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels. Journal of Physical Chemistry A. 109: 1131-1136. PMID 16833422 DOI: 10.1021/Jp046738A |
0.437 |
|
| 2005 |
Crews B, Abo-Riziq A, Grace L, Callahan M, Kabelác M, Hobza P, de Vries MS. IR-UV double resonance spectroscopy of guanine-H2O clusters. Physical Chemistry Chemical Physics : Pccp. 7: 3015-20. PMID 16186904 DOI: 10.1039/B506107E |
0.334 |
|
| 2005 |
Reha D, Valdés H, Vondrásek J, Hobza P, Abu-Riziq A, Crews B, de Vries MS. Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6803-17. PMID 16092140 DOI: 10.1002/Chem.200500465 |
0.457 |
|
| 2005 |
Vondrásek J, Bendová L, Klusák V, Hobza P. Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations. Journal of the American Chemical Society. 127: 2615-9. PMID 15725017 DOI: 10.1021/Ja044607H |
0.778 |
|
| 2005 |
Hanus M, Kabelác M, Nachtigallová D, Hobza P. Mutagenic properties of 5-halogenuracils: correlated quantum chemical ab initio study. Biochemistry. 44: 1701-7. PMID 15683254 DOI: 10.1021/Bi048112G |
0.37 |
|
| 2005 |
Abo-Riziq A, Grace L, Nir E, Kabelac M, Hobza P, de Vries MS. Photochemical selectivity in guanine-cytosine base-pair structures. Proceedings of the National Academy of Sciences of the United States of America. 102: 20-3. PMID 15618394 DOI: 10.1073/Pnas.0408574102 |
0.336 |
|
| 2005 |
Fanfrlík J, Rejnek J, Hanus M, Hobza P. Hydration Gibbs Energies of Nucleic Acid Bases Determined by Gibbs Energy Perturbation, Continuous and Hybrid Approaches Collection of Czechoslovak Chemical Communications. 70: 1756-1768. DOI: 10.1135/Cccc20051756 |
0.368 |
|
| 2005 |
Vondrasek J, Bendova L, Klusak V, Hobza P. Unexpectedly Strong Energy Stabilization Inside the Hydrophobic Core of Small Protein Rubredoxin Mediated by Aromatic Residues: Correlated Ab Initio Quantum Chemical Calculations [J. Amer. Chem. Soc.2005,127, 2615−2617]. Journal of the American Chemical Society. 127: 8232-8232. DOI: 10.1021/Ja059908L |
0.765 |
|
| 2004 |
Sponer J, Jurecka P, Hobza P. Accurate interaction energies of hydrogen-bonded nucleic acid base pairs. Journal of the American Chemical Society. 126: 10142-51. PMID 15303890 DOI: 10.1021/Ja048436S |
0.524 |
|
| 2004 |
Madeja F, Havenith M, Nauta K, Miller RE, Chocholousová J, Hobza P. Polar isomer of formic acid dimers formed in helium nanodroplets. The Journal of Chemical Physics. 120: 10554-60. PMID 15268082 DOI: 10.1063/1.1709942 |
0.404 |
|
| 2004 |
Pohle W, Gauger DR, Bohl M, Mrazkova E, Hobza P. Lipid hydration: headgroup CH moieties are involved in water binding. Biopolymers. 74: 27-31. PMID 15137088 DOI: 10.1002/Bip.20037 |
0.389 |
|
| 2004 |
Sychrovský V, Sponer J, Hobza P. Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine. Journal of the American Chemical Society. 126: 663-72. PMID 14719966 DOI: 10.1021/Ja036942W |
0.312 |
|
| 2004 |
Jurecka P, Hobza P. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment. Journal of the American Chemical Society. 125: 15608-13. PMID 14664608 DOI: 10.1021/Ja036611J |
0.459 |
|
| 2004 |
Ryjácek F, Kubar T, Hobza P. New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases. Journal of Computational Chemistry. 24: 1891-901. PMID 14515371 DOI: 10.1002/Jcc.10352 |
0.349 |
|
| 2004 |
Zierkiewicz W, Hobza P. The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study Phys. Chem. Chem. Phys.. 6: 5288-5296. DOI: 10.1039/B410112J |
0.479 |
|
| 2004 |
Šponer JE, Sychrovský V, Hobza P, Šponer J. Interactions of hydrated divalent metal cations with nucleic acid bases. How to relate the gas phase data to solution situation and binding selectivity in nucleic acids Physical Chemistry Chemical Physics. 6: 2772-2780. DOI: 10.1039/B404306P |
0.325 |
|
| 2004 |
Kabeláč M, Plützer C, Kleinermanns K, Hobza P. Isomer selective IR experiments and correlated ab initio quantum chemical calculations support planar H-bonded structure of the 7-methyl adenine⋯adenine and stacked structure of the 9-methyl adenine⋯adenine base pairs Physical Chemistry Chemical Physics. 6: 2781-2785. DOI: 10.1039/B316433K |
0.398 |
|
| 2004 |
Chocholoušová J, Špirko V, Hobza P. First local minimum of the formic acid dimer exhibits simultaneously red-shifted O–H⋯O and improper blue-shifted C–H⋯O hydrogen bonds Phys. Chem. Chem. Phys.. 6: 37-41. DOI: 10.1039/B314148A |
0.401 |
|
| 2004 |
Jurečka P, Šponer J, Hobza P. Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field The Journal of Physical Chemistry B. 108: 5466-5471. DOI: 10.1021/Jp049956C |
0.421 |
|
| 2004 |
Pittner J, Hobza P. CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes Chemical Physics Letters. 390: 496-499. DOI: 10.1016/J.Cplett.2004.04.009 |
0.455 |
|
| 2004 |
Zierkiewicz W, Michalska D, Hobza P. The barrier to internal rotation and electronic effects in para-halogenophenols: theoretical study Chemical Physics Letters. 386: 95-100. DOI: 10.1016/J.Cplett.2004.01.026 |
0.348 |
|
| 2003 |
Hanus M, Ryjácek F, Kabelác M, Kubar T, Bogdan TV, Trygubenko SA, Hobza P. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization of rare tautomers in aqueous solution. Journal of the American Chemical Society. 125: 7678-88. PMID 12812509 DOI: 10.1021/Ja034245Y |
0.413 |
|
| 2003 |
Spacková N, Cheatham TE, Ryjácek F, Lankas F, Van Meervelt L, Hobza P, Sponer J. Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4',6-diamidino-2-phenylindole and DNA duplexes in solution. Journal of the American Chemical Society. 125: 1759-69. PMID 12580601 DOI: 10.1021/Ja025660D |
0.373 |
|
| 2003 |
Zierkiewicz W, Michalska D, Havlas Z, Hobza P. Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X = F, Cl, Br, I): A correlated Ab initio study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 511-8. PMID 12465490 DOI: 10.1002/1439-7641(20020617)3:6<511::Aid-Cphc511>3.0.Co;2-Y |
0.74 |
|
| 2003 |
Šponer J, Hobza P. Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies Collection of Czechoslovak Chemical Communications. 68: 2231-2282. DOI: 10.1135/Cccc20032231 |
0.48 |
|
| 2003 |
Slavı́ček P, Kalus R, Paška P, Odvárková I, Hobza P, Malijevský A. State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2 The Journal of Chemical Physics. 119: 2102-2119. DOI: 10.1063/1.1582838 |
0.433 |
|
| 2003 |
Wojciechowski PM, Zierkiewicz W, Michalska D, Hobza P. Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study The Journal of Chemical Physics. 118: 10900-10911. DOI: 10.1063/1.1574788 |
0.403 |
|
| 2003 |
Sychrovský V, Schneider B, Hobza P, Žídek L, Sklenář V. The effect of water on NMR spin–spin couplings in DNA: Improvement of calculated values by application of two solvent models Physical Chemistry Chemical Physics. 5: 734. DOI: 10.1039/B210553E |
0.365 |
|
| 2003 |
Hobza P, Špirko V. Why is the N1-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue? Physical Chemistry Chemical Physics. 5: 1290-1294. DOI: 10.1039/B210223D |
0.367 |
|
| 2003 |
Chocholoušová J, Vacek J, Hobza P. Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab Initio Quantum Chemical and Molecular Dynamics Simulations The Journal of Physical Chemistry A. 107: 3086-3092. DOI: 10.1021/Jp027637K |
0.369 |
|
| 2003 |
Braun J, Neusser HJ, Hobza P. N−H···π Interactions in Indole···Benzene-h6,d6and Indole···Benzene-h6,d6Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations The Journal of Physical Chemistry A. 107: 3918-3924. DOI: 10.1021/Jp027217V |
0.425 |
|
| 2003 |
Mrázková E, Hobza P. Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide Is Accompanied by the Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds: An ab Initio Quantum Chemical Study The Journal of Physical Chemistry A. 107: 1032-1039. DOI: 10.1021/Jp026895E |
0.404 |
|
| 2003 |
Řeha D, Kabeláč M, Ryjáček F, Šponer J, Šponer JE, Elstner M, Suhai S, Hobza P. Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6‘-Diaminide-2-phenylindole) and DNA Base Pairs.Ab InitioQuantum Chemical, Density Functional Theory, and Empirical Potential Study [J. Am. Chem. Soc.2002,124, 3366−3367]. Journal of the American Chemical Society. 125: 5581-5581. DOI: 10.1021/Ja033983J |
0.337 |
|
| 2002 |
Hobza P, Sponer J. Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations. Journal of the American Chemical Society. 124: 11802-8. PMID 12296748 DOI: 10.1021/Ja026759N |
0.473 |
|
| 2002 |
Reha D, Kabelác M, Ryjácek F, Sponer J, Sponer JE, Elstner M, Suhai S, Hobza P. Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study. Journal of the American Chemical Society. 124: 3366-76. PMID 11916422 DOI: 10.1021/Ja011490D |
0.491 |
|
| 2002 |
Sponer J, Leszczynski J, Hobza P. Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers. 61: 3-31. PMID 11891626 DOI: 10.1002/1097-0282(2001)61:1<3::Aid-Bip10048>3.0.Co;2-4 |
0.454 |
|
| 2002 |
Chocholoušová J, Vacek J, Hobza P. Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/ Physical Chemistry Chemical Physics. 4: 2119-2122. DOI: 10.1039/B110872G |
0.389 |
|
| 2002 |
Chocholoušová J, Vacek J, Huisken F, Werhahn O, Hobza P. Stacked Structure of the Glycine Dimer Is More Stable than the Cyclic Planar Geometry with Two O−H···O Hydrogen Bonds: Concerted Action of Empirical, High-Level Nonempirical ab Initio, and Experimental Studies The Journal of Physical Chemistry A. 106: 11540-11549. DOI: 10.1021/Jp025925A |
0.435 |
|
| 2002 |
Sychrovský V, Vacek J, Hobza P, Žídek L, Sklenář V, Cremer D. Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants: An Experimental and Quantum Chemical Investigation The Journal of Physical Chemistry B. 106: 10242-10250. DOI: 10.1021/Jp020673Z |
0.323 |
|
| 2002 |
Hobza P, Riehn C, Weichert A, Brutschy B. Structure and binding energy of the phenol dimer: correlated ab initio calculations compared with results from rotational coherence spectroscopy Chemical Physics. 283: 331-339. DOI: 10.1016/S0301-0104(02)00569-4 |
0.466 |
|
| 2002 |
Jurečka P, Hobza P. On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds Chemical Physics Letters. 365: 89-94. DOI: 10.1016/S0009-2614(02)01423-9 |
0.409 |
|
| 2002 |
Hobza P, Havlas Z. Improper, blue-shifting hydrogen bond Theoretical Chemistry Accounts. 108: 325-334. DOI: 10.1007/S00214-002-0367-5 |
0.735 |
|
| 2002 |
Hobza P. N-H· · ·F improper blue-shifting H-bond International Journal of Quantum Chemistry. 90: 1071-1074. DOI: 10.1002/Qua.10313 |
0.409 |
|
| 2001 |
van der Veken BJ, Herrebout WA, Szostak R, Shchepkin DN, Havlas Z, Hobza P. The nature of improper, blue-shifting hydrogen bonding verified experimentally. Journal of the American Chemical Society. 123: 12290-3. PMID 11734029 DOI: 10.1021/Ja010915T |
0.729 |
|
| 2001 |
Kabelác M, Hobza P. At nonzero temperatures, stacked structures of methylated nucleic acid base pairs and microhydrated nonmethylated nucleic acid base pairs are favored over planar hydrogen-bonded structures: a molecular dynamics simulations study. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 2067-74. PMID 11411979 DOI: 10.1002/1521-3765(20010518)7:10<2067::Aid-Chem2067>3.0.Co;2-S |
0.395 |
|
| 2001 |
Elstner M, Hobza P, Frauenheim T, Suhai S, Kaxiras E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density functional-theory based treatment Journal of Chemical Physics. 114: 5149-5155. DOI: 10.1063/1.1329889 |
0.482 |
|
| 2001 |
JureÄka P, Nachtigall P, Hobza P. RI-MP2 calculations with extended basis sets—a promising tool for study of H-bonded and stacked DNA base pairs Physical Chemistry Chemical Physics. 3: 4578-4582. DOI: 10.1039/B105892B |
0.493 |
|
| 2001 |
Hobza P. The H-index unambiguously discriminates between hydrogen bonding and improper blue-shifting hydrogen bonding Physical Chemistry Chemical Physics. 3: 2555-2556. DOI: 10.1039/B103068J |
0.376 |
|
| 2001 |
Kabeláč M, Hobza P. Potential Energy and Free Energy Surfaces of All Ten Canonical and Methylated Nucleic Acid Base Pairs: Molecular Dynamics and Quantum Chemical ab Initio Studies The Journal of Physical Chemistry B. 105: 5804-5817. DOI: 10.1021/Jp0104886 |
0.435 |
|
| 2001 |
Muñoz J, Sponer J, Hobza P, Orozco aM, Luque FJ. Interactions of Hydrated Mg2+ Cation with Bases, Base Pairs, and Nucleotides. Electron Topology, Natural Bond Orbital, Electrostatic, and Vibrational Study Journal of Physical Chemistry B. 105: 6051-6060. DOI: 10.1021/Jp010486L |
0.444 |
|
| 2001 |
Reimann B, Buchhold K, Vaupel S, Brutschy B, Havlas Z, and VŠ, Hobza P. Improper, Blue-Shifting Hydrogen Bond between Fluorobenzene and Fluoroform† Journal of Physical Chemistry A. 105: 5560-5566. DOI: 10.1021/Jp003726Q |
0.721 |
|
| 2001 |
Ryjáček F, Engkvist O, Vacek J, Kratochvíl M, Hobza P. Hoogsteen and Stacked Structures of the 9-Methyladenine···1-Methylthymine Pair Are Populated Equally at Experimental Conditions: Ab Initio and Molecular Dynamics Study The Journal of Physical Chemistry A. 105: 1197-1202. DOI: 10.1021/Jp003078A |
0.447 |
|
| 2000 |
Kabelác M, Kratochvíl M, Sponer J, Hobza P. Structure, energetics, vibrational frequencies and charge transfer of base pairs, nucleoside pairs, nucleotide pairs and B-DNA pairs of trinucleotides: ab initio HF/MINI-1 and empirical force field study. Journal of Biomolecular Structure & Dynamics. 17: 1077-86. PMID 10949173 DOI: 10.1080/07391102.2000.10506593 |
0.394 |
|
| 2000 |
Lankas F, Sponer J, Hobza P, Langowski J. Sequence-dependent elastic properties of DNA. Journal of Molecular Biology. 299: 695-709. PMID 10835278 DOI: 10.1006/Jmbi.2000.3781 |
0.315 |
|
| 2000 |
Bludský O, Chocholoušová J, Vacek J, Huisken F, Hobza P. Anharmonic treatment of the lowest-energy conformers of glycine: A theoretical study The Journal of Chemical Physics. 113: 4629-4635. DOI: 10.1063/1.1288914 |
0.412 |
|
| 2000 |
Kabeláč M, Ryjáček F, Hobza P. Already two water molecules change planar H-bonded structures of the adenine···thymine base pair to the stacked ones: a molecular dynamics simulations study Physical Chemistry Chemical Physics. 2: 4906-4909. DOI: 10.1039/B007167F |
0.334 |
|
| 2000 |
Kratochvíl M, Engkvist O, Vacek J, Jungwirth P, Hobza P. Methylated uracil dimers: potential energy and free energy surfaces Physical Chemistry Chemical Physics. 2: 2419-2424. DOI: 10.1039/B001022G |
0.576 |
|
| 2000 |
Šponer J, Hobza P. Interaction Energies of Hydrogen-Bonded Formamide Dimer, Formamidine Dimer, and Selected DNA Base Pairs Obtained with Large Basis Sets of Atomic Orbitals The Journal of Physical Chemistry A. 104: 4592-4597. DOI: 10.1021/Jp9943880 |
0.484 |
|
| 2000 |
Šponer J, Sabat M, Gorb L, Leszczynski J, Lippert B, Hobza P. The Effect of Metal Binding to the N7 Site of Purine Nucleotides on Their Structure, Energy, and Involvement in Base Pairing The Journal of Physical Chemistry B. 104: 7535-7544. DOI: 10.1021/Jp001711M |
0.406 |
|
| 2000 |
Hobza P, Šponer J, Cubero E, Orozco M, Luque FJ. C−H···O Contacts in the Adenine···Uracil Watson−Crick and Uracil···Uracil Nucleic Acid Base Pairs: Nonempirical ab Initio Study with Inclusion of Electron Correlation Effects The Journal of Physical Chemistry B. 104: 6286-6292. DOI: 10.1021/Jp0007134 |
0.399 |
|
| 2000 |
Kratochvíl M, Šponer J, Hobza P. Global Minimum of the Adenine···Thymine Base Pair Corresponds Neither to Watson−Crick Nor to Hoogsteen Structures. Molecular Dynamic/Quenching/AMBER and ab Initio beyond Hartree−Fock Studies Journal of the American Chemical Society. 122: 3495-3499. DOI: 10.1021/Ja9936060 |
0.431 |
|
| 2000 |
Shishkin OV, Gorb L, Hobza P, Leszczynski J. Structural nonrigidity of nucleic acid bases. Post-Hartree-Fock ab initio study International Journal of Quantum Chemistry. 80: 1116-1124. DOI: 10.1002/1097-461X(2000)80:4/5<1116::Aid-Qua61>3.0.Co;2-O |
0.332 |
|
| 1999 |
Sponer J, Sabat M, Burda JV, Leszczynski J, Hobza P, Lippert B. Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 4: 537-45. PMID 10550682 DOI: 10.1007/S007750050376 |
0.369 |
|
| 1999 |
Sponer J, Burda JV, Leszczynksi J, Hobza P. Interactions of hydrated IIa and IIb group metal cations with thioguanine-cytosine DNA base pair: Ab initio and density functional theory investigation of polarization effects, differences among cations, and flexibility of the cation hydration shell. Journal of Biomolecular Structure & Dynamics. 17: 61-77. PMID 10496422 DOI: 10.1080/07391102.1999.10508341 |
0.354 |
|
| 1999 |
Špirko V, Engkvist O, Soldán P, Selzle HL, Schlag EW, Hobza P. Structure and vibrational dynamics of the benzene dimer Journal of Chemical Physics. 111: 572-582. DOI: 10.1063/1.479338 |
0.353 |
|
| 1999 |
Engkvist O, Hobza P, Selzle HL, Schlag EW. Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies Journal of Chemical Physics. 110: 5758-5762. DOI: 10.1063/1.478474 |
0.431 |
|
| 1999 |
Hobza P, Bludský O, Suhai S. Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer Physical Chemistry Chemical Physics. 1: 3073-3078. DOI: 10.1039/A902109D |
0.385 |
|
| 1999 |
Šponer J, Sabat M, Burda JV, Leszczynski J, Hobza P. Interaction of the Adenine−Thymine Watson−Crick and Adenine−Adenine Reverse-Hoogsteen DNA Base Pairs with Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and IIb (Zn2+, Cd2+, Hg2+) Metal Cations: Absence of the Base Pair Stabilization by Metal-Induced Polarization Effects The Journal of Physical Chemistry B. 103: 2528-2534. DOI: 10.1021/Jp983744W |
0.369 |
|
| 1999 |
Hobza P. Chapter 20 – Potential Energy and Free Energy Surfaces of Floppy Systems. Ab initio Calculations and Molecular Dynamics Simulations Theoretical and Computational Chemistry. 7: 829-857. DOI: 10.1016/S1380-7323(99)80053-3 |
0.378 |
|
| 1999 |
Shishkin O, Šponer J, Hobza P. Intramolecular flexibility of DNA bases in adenine–thymine and guanine–cytosine Watson–Crick base pairs Journal of Molecular Structure. 477: 15-21. DOI: 10.1016/S0022-2860(98)00603-6 |
0.402 |
|
| 1999 |
Ryjáček F, Kratochvı́l M, Hobza P. Adenine⋯2,4-difluorotoluene (modified base) pair: potential and free-energy surfaces Chemical Physics Letters. 313: 393-398. DOI: 10.1016/S0009-2614(99)01013-1 |
0.429 |
|
| 1999 |
Hobza P, Havlas Z. The fluoroform⋯ethylene oxide complex exhibits a C–H⋯O anti-hydrogen bond Chemical Physics Letters. 303: 447-452. DOI: 10.1016/S0009-2614(99)00217-1 |
0.735 |
|
| 1999 |
Hobza P, Špirko V, Havlas Z, Buchhold K, Reimann B, Barth H, Brutschy B. Anti-hydrogen bond between chloroform and fluorobenzene Chemical Physics Letters. 299: 180-186. DOI: 10.1016/S0009-2614(98)01264-0 |
0.738 |
|
| 1998 |
Hobza P, Havlas Z. Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems Collection of Czechoslovak Chemical Communications. 63: 1343-1354. DOI: 10.1135/Cccc19981343 |
0.734 |
|
| 1998 |
Kratochvíl M, Engkvist O, Šponer J, Jungwirth P, Hobza P. Uracil Dimer: Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree−Fock and Empirical Potential Studies The Journal of Physical Chemistry A. 102: 6921-6926. DOI: 10.1021/Jp9816418 |
0.479 |
|
| 1998 |
Šponer J, Burda JV, Sabat M, Leszczynski J, Hobza P. Interaction between the Guanine−Cytosine Watson−Crick DNA Base Pair and Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and Group IIb (Zn2+, Cd2+, Hg2+) Metal Cations The Journal of Physical Chemistry A. 102: 5951-5957. DOI: 10.1021/Jp980769M |
0.389 |
|
| 1998 |
Hobza P, Špirko V, Selzle HL, Schlag EW. Anti-hydrogen bond in the benzene dimer and other carbon proton donor complexes Journal of Physical Chemistry A. 102: X-2504. DOI: 10.1021/Jp973374W |
0.392 |
|
| 1998 |
Chapman DM, Hompf FJ, Müller-Dethlefs K, Waterstradt E, Hobza P, Špirko V. Structure and dynamics of the phenol–water–argon cation radical Chemical Physics. 239: 417-428. DOI: 10.1016/S0301-0104(98)00360-7 |
0.438 |
|
| 1998 |
Burda JV, Hobza P, Zahradnı́k R. (HX)2 species (X=F through At) in the groups of the periodic system: Chemical Physics Letters. 288: 20-24. DOI: 10.1016/S0009-2614(98)00262-0 |
0.505 |
|
| 1998 |
Hobza P, Šponer J. Significant structural deformation of nucleic acid bases in stacked base pairs: an ab initio study beyond Hartree–Fock Chemical Physics Letters. 288: 7-14. DOI: 10.1016/S0009-2614(98)00238-3 |
0.449 |
|
| 1998 |
Hobza P, Havlas Z&k. Counterpoise-corrected potential energy surfaces of simple H-bonded systems Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 372-377. DOI: 10.1007/S002140050034 |
0.446 |
|
| 1997 |
Sponer J, Gabb HA, Leszczynski J, Hobza P. Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study. Biophysical Journal. 73: 76-87. PMID 9199773 DOI: 10.1016/S0006-3495(97)78049-4 |
0.407 |
|
| 1997 |
Sponer J, Burda JV, Mejzlík P, Leszczynski J, Hobza P. Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study. Journal of Biomolecular Structure & Dynamics. 14: 613-28. PMID 9130083 DOI: 10.1080/07391102.1997.10508161 |
0.448 |
|
| 1997 |
Sponer J, Leszczynski J, Vetterl V, Hobza P. Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions. Journal of Biomolecular Structure & Dynamics. 13: 695-706. PMID 8906890 DOI: 10.1080/07391102.1996.10508882 |
0.455 |
|
| 1997 |
Sponer J, Leszczynski J, Hobza P. Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. Journal of Biomolecular Structure & Dynamics. 14: 117-35. PMID 8877568 DOI: 10.1080/07391102.1996.10508935 |
0.498 |
|
| 1997 |
Špirko V, Šponer J, Hobza P. Anharmonic and harmonic intermolecular vibrational modes of the DNA base pairs The Journal of Chemical Physics. 106: 1472-1479. DOI: 10.1063/1.473296 |
0.372 |
|
| 1997 |
Šponer J, Leszczynski J, Hobza P. Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties The Journal of Physical Chemistry A. 101: 9489-9495. DOI: 10.1021/Jp9720404 |
0.464 |
|
| 1997 |
Burda JV, Šponer J, Leszczynski J, Hobza P. Interaction of DNA Base Pairs with Various Metal Cations (Mg2+, Ca2+, Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+, and Hg2+): Nonempirical ab Initio Calculations on Structures, Energies, and Nonadditivity of the Interaction The Journal of Physical Chemistry B. 101: 9670-9677. DOI: 10.1021/Jp963753+ |
0.424 |
|
| 1997 |
Burda JV, Hobza P, Zahradník R. Properties and Reactivity in Groups of the Periodic System: Ion−Molecule Reactions HX + HX•+(X = F, Cl, Br, I, At) The Journal of Physical Chemistry A. 101: 1134-1139. DOI: 10.1021/Jp961152C |
0.576 |
|
| 1997 |
Šponer J, Hobza P. MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking Chemical Physics Letters. 267: 263-270. DOI: 10.1016/S0009-2614(97)00118-8 |
0.472 |
|
| 1997 |
Hobza P, Kabel�? M, ?poner J, Mejzl�k P, Vondr�?ek J. Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), andab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results Journal of Computational Chemistry. 18: 1136-1150. DOI: 10.1002/(Sici)1096-987X(19970715)18:9<1136::Aid-Jcc3>3.0.Co;2-S |
0.466 |
|
| 1996 |
Sponer J, Florián J, Hobza P, Leszczynski J. Nonplanar DNA base pairs. Journal of Biomolecular Structure & Dynamics. 13: 827-33. PMID 8723777 DOI: 10.1080/07391102.1996.10508895 |
0.466 |
|
| 1996 |
BURDA JV, ZAHRADNÍK R, HOBZA P. 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: 10.1080/002689796173804 |
0.459 |
|
| 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 |
0.358 |
|
| 1996 |
Bludský O, Šponer J, Leszczynski J, Špirko V, Hobza P. Amino groups in nucleic acid bases, aniline, aminopyridines, and aminotriazine are nonplanar: Results of correlatedabinitioquantum chemical calculations and anharmonic analysis of the aniline inversion motion The Journal of Chemical Physics. 105: 11042-11050. DOI: 10.1063/1.472904 |
0.365 |
|
| 1996 |
Hobza P, Selzle HL, Schlag EW. Potential energy surface for the benzene dimer. Results of ab initia CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel-displaced Journal of Physical Chemistry. 100: 18790-18794. DOI: 10.1021/Jp961239Y |
0.381 |
|
| 1996 |
Šponer J, Leszczyński J, Hobza P. Nature of Nucleic Acid−Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs The Journal of Physical Chemistry. 100: 5590-5596. DOI: 10.1021/Jp953306E |
0.497 |
|
| 1996 |
Burda JV, Šponer J, Hobza P. Ab Initio Study of the Interaction of Guanine and Adenine with Various Mono- and Bivalent Metal Cations (Li+, Na+, K+, Rb+, Cs+; Cu+, Ag+, Au+; Mg2+, Ca2+, Sr2+, Ba2+; Zn2+, Cd2+, and Hg2+) The Journal of Physical Chemistry. 100: 7250-7255. DOI: 10.1021/Jp952941H |
0.318 |
|
| 1996 |
Šponer J, Leszczynski J, Hobza P. Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation The Journal of Physical Chemistry. 100: 1965-1974. DOI: 10.1021/Jp952760F |
0.49 |
|
| 1996 |
Schneider B, Kabeláč M, Hobza P. Geometry of the Phosphate Group and Its Interactions with Metal Cations in Crystals andab InitioCalculations Journal of the American Chemical Society. 118: 12207-12217. DOI: 10.1021/Ja9621152 |
0.326 |
|
| 1996 |
Hobza P, šponer J. MP2 and CCSD(T) calculations on Hbonded and stacked formamide…formamide and formamidine…formamidine dimers Journal of Molecular Structure: Theochem. 388: 115-120. DOI: 10.1016/S0166-1280(96)80025-X |
0.361 |
|
| 1996 |
Šponer J, Hobza P. Nonempirical ab initio calculations on DNA base pairs Chemical Physics. 204: 365-372. DOI: 10.1016/0301-0104(95)00311-8 |
0.484 |
|
| 1996 |
Hobza P, Šponer J. Thermodynamic characteristics for the formation of H-bonded DNA base pairs Chemical Physics Letters. 261: 379-384. DOI: 10.1016/0009-2614(96)00954-2 |
0.427 |
|
| 1996 |
Hobza P, Hubálek F, Kabeláč M, Mejzlík P, Šponer J, Vondrášek J. Ability of empirical potentials (AMBER, CHARMM, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, MNDO/M, PM3) to describe H-bonding in DNA base pairs; comparison with ab initio results Chemical Physics Letters. 257: 31-35. DOI: 10.1016/0009-2614(96)00537-4 |
0.76 |
|
| 1996 |
Hobza P, Bludský O, Selzle HL, Schlag EW. Ab initio calculations on the structure, vibrational frequencies, and valence excitation energies of the benzene…Ar and benzene…Ar2 cluster Chemical Physics Letters. 250: 402-408. DOI: 10.1016/0009-2614(96)00008-5 |
0.356 |
|
| 1996 |
?poner J, Hobza P. DNA base amino groups and their role in molecular interactions: Ab initio and preliminary density functional theory calculations International Journal of Quantum Chemistry. 57: 959-970. DOI: 10.1002/(Sici)1097-461X(1996)57:5<959::Aid-Qua16>3.0.Co;2-S |
0.33 |
|
| 1996 |
Vacek J, Hobza P. On the thermodynamic characteristics of the benzene ? Ar2 complex: An application of the ab initio intermolecular potential International Journal of Quantum Chemistry. 57: 551-557. DOI: 10.1002/(Sici)1097-461X(1996)57:4<551::Aid-Qua3>3.0.Co;2-X |
0.429 |
|
| 1996 |
Seponer J, Leszczynski J, Hobza P. Base stacking in cytosine dimer. A comparison of correlatedab initio calculations with three empirical potential models and density functional theory calculations Journal of Computational Chemistry. 17: 841-850. DOI: 10.1002/(Sici)1096-987X(199605)17:7<841::Aid-Jcc8>3.0.Co;2-S |
0.456 |
|
| 1995 |
Sponer J, Hobza P. G.C base pair in parallel-stranded DNA--a novel type of base pairing: an ab initio quantum chemical study. Journal of Biomolecular Structure & Dynamics. 12: 671-80. PMID 7727065 DOI: 10.1080/07391102.1994.10508766 |
0.386 |
|
| 1995 |
Hobza P, Sponer J, Polasek M. H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Moeller-Plesset Study Journal of the American Chemical Society. 117: 792-798. DOI: 10.1021/Ja00107A023 |
0.374 |
|
| 1995 |
Hobza P, ?poner J, Reschel T. Density functional theory and molecular clusters Journal of Computational Chemistry. 16: 1315-1325. DOI: 10.1002/Jcc.540161102 |
0.409 |
|
| 1994 |
Vondrasek J, Sponar J, Hobza P. An empirical potential study of the interaction of L-lysine-L-Alanine-L- Alanine Tripeptide with four models of B-DNA with different compositions Journal of Biomolecular Structure and Dynamics. 11: 869-880. PMID 8204220 DOI: 10.1080/07391102.1994.10508038 |
0.319 |
|
| 1994 |
Sponer J, Burcl R, Hobza P. Interactions between amino groups in DNA. An Ab initio study and a comparison with empirical potentials. Journal of Biomolecular Structure & Dynamics. 11: 1357-76. PMID 7946079 DOI: 10.1080/07391102.1994.10508073 |
0.383 |
|
| 1994 |
Hobza P, Burcl R, Špirko V, Dopfer O, Müller-Dethlefs K, Schlag EW. Ab initio study of the phenol-water cation radical The Journal of Chemical Physics. 101: 990-997. DOI: 10.1063/1.468436 |
0.381 |
|
| 1994 |
Wright TG, Špirko V, Hobza P. Ab initio calculations on Ar–NO+: Structure and vibrational frequencies The Journal of Chemical Physics. 100: 5403-5410. DOI: 10.1063/1.467157 |
0.42 |
|
| 1994 |
Hobza P, Selzle HL, Schlag EW. Potential energy surface of the benzene dimer: Ab initio theoretical study Journal of the American Chemical Society. 116: 3500-3506. DOI: 10.1021/Ja00087A041 |
0.383 |
|
| 1994 |
Florian J, Hrouda V, Hobza P. Proton Transfer in the Adenine-Thymine Base Pair Journal of the American Chemical Society. 116: 1457-1460. DOI: 10.1021/Ja00083A034 |
0.418 |
|
| 1994 |
Sponer J, Hobza P. Bifurcated hydrogen bonds in DNA crystal structures. An ab initio quantum chemical study Journal of the American Chemical Society. 116: 709-714. DOI: 10.1021/Ja00081A036 |
0.37 |
|
| 1994 |
Vacek J, Hobza P. A Molecular Dynamics Study of the Benzene.cntdot..cntdot..cntdot.Arn (n = 3-5) Complex Using the ab Initio Intermolecular Potential The Journal of Physical Chemistry. 98: 11034-11039. DOI: 10.1021/J100094A009 |
0.321 |
|
| 1994 |
Hrouda V, Florian J, Polasek M, Hobza P. Double Proton Transfer: From the Formamide Dimer to the Adenine.cntdot..cntdot..cntdot.Thymine Base Pair The Journal of Physical Chemistry. 98: 4742-4747. DOI: 10.1021/J100068A042 |
0.395 |
|
| 1994 |
Sponer J, Hobza P. Nonplanar geometries of DNA bases. Ab initio second-order Moeller-Plesset study The Journal of Physical Chemistry. 98: 3161-3164. DOI: 10.1021/J100063A019 |
0.344 |
|
| 1994 |
Hobza P, Selzle HL, Schlag EW. Structure and properties of benzene-containing molecular clusters: Nonempirical ab initio calculations and experiments Chemical Reviews. 94: 1767-1785. DOI: 10.1021/Cr00031A002 |
0.326 |
|
| 1994 |
Zahradník R, Hobza P, Burcl R, Andes Hess B. Strained unsaturated molecules. Theoretical study of acyclic and cyclic cumulenes and acetylenes Journal of Molecular Structure: Theochem. 313: 335-349. DOI: 10.1016/0166-1280(94)85015-1 |
0.54 |
|
| 1994 |
Šponer J, Hobza P. Sequence dependent intrinsic deformability of the DNA base amino groups. An ab initio quantum chemical analysis Journal of Molecular Structure: Theochem. 304: 35-40. DOI: 10.1016/0166-1280(94)80005-7 |
0.364 |
|
| 1994 |
Vacek J, Konvička K, Hobza P. A molecular dynamics study of the benzene…Ar2 complex. Application of the nonempirical ab initio and empirical Lennard-Jones 6–12 potentials Chemical Physics Letters. 220: 85-92. DOI: 10.1016/0009-2614(94)00136-7 |
0.342 |
|
| 1994 |
Hobza P, Zahradnik R, Hess BA, Radziszewski JG. Ab initio calculations on theo-benzyne?Ar ando-benzyne?CO complexes Theoretica Chimica Acta. 88: 233-241. DOI: 10.1007/Bf01113616 |
0.59 |
|
| 1994 |
Dorigo A, von Ragué Schleyer P, Hobza P. The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group Journal of Computational Chemistry. 15: 322-332. DOI: 10.1002/Jcc.540150307 |
0.378 |
|
| 1993 |
Zahradník R, Hobza P, Wichterlová B, Čejka J. Isomorphous Substitution of Si for Al, Ga, Fe, In and B in Molecular Sieves of MFI Structure. A Quantum Chemical, Ammonia Desorption and Catalytic Activity Study of Framework Si-OH-M Acid Site Strength Collection of Czechoslovak Chemical Communications. 58: 2474-2488. DOI: 10.1135/Cccc19932474 |
0.505 |
|
| 1993 |
Hobza P, Zahradník R. World of van der Waals Species Collection of Czechoslovak Chemical Communications. 58: 1465-1475. DOI: 10.1135/Cccc19931465 |
0.5 |
|
| 1993 |
Češpiva L, Bonačič-Koutecký V, Koutecký J, Jensen P, Hrouda V, Čársky P, Špirko V, Hobza P. Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+ Collection of Czechoslovak Chemical Communications. 58: 24-28. DOI: 10.1135/Cccc19930024 |
0.334 |
|
| 1993 |
Hobza P, Selzle HL, Schlag EW. Properties of fluorobenzene⋅⋅⋅Ar and p‐difluorobenzene⋅⋅⋅Ar complexes: Ab initio study The Journal of Chemical Physics. 99: 2809-2811. DOI: 10.1063/1.465189 |
0.416 |
|
| 1993 |
Hobza P, Bludský O, Selzle HL, Schlag EW. Ground state potential surface for van der Waals complexes: Ab initio second‐order Mo/ller–Plesset study on benzene...N2 van der Waals molecule The Journal of Chemical Physics. 98: 6223-6226. DOI: 10.1063/1.464815 |
0.416 |
|
| 1993 |
Hobza P, Selzle HL, Schlag EW. New structure for the most stable isomer of the benzene dimer: A quantum chemical study Journal of Physical Chemistry. 97: 3937-3938. DOI: 10.1021/J100118A002 |
0.407 |
|
| 1993 |
Hrouda V, Florian J, Hobza P. Structure, energetics, and harmonic vibrational spectra of the adenine-thymine and adenine*-thymine* base pairs: gradient nonempirical and semiempirical study The Journal of Physical Chemistry. 97: 1542-1557. DOI: 10.1021/J100110A015 |
0.462 |
|
| 1993 |
Hobza P, Zahradník R, Smith D. Reactions between H+3 and rare gas atoms Chemical Physics Letters. 208: 497-502. DOI: 10.1016/0009-2614(93)87179-7 |
0.507 |
|
| 1993 |
Burcl R, Hobza P. Ab initio study on the methanol-water cation radical potential energy surface Theoretica Chimica Acta. 87: 97-105. DOI: 10.1007/Bf01113532 |
0.382 |
|
| 1992 |
Hobza P, Selzle HL, Schlag EW. High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy Collection of Czechoslovak Chemical Communications. 57: 1186-1190. DOI: 10.1135/Cccc19921186 |
0.407 |
|
| 1992 |
Hobza P, Bludsḱ O, Selzle HL, Schlag EW. Ab initio second- and fourth-order Møller-Plesset study on structure, stabilization energy, and stretching vibration of benzene⋯X (X=He,Ne,Ar,Kr,Xe) van der Waals molecules The Journal of Chemical Physics. 97: 335-340. DOI: 10.1063/1.463578 |
0.431 |
|
| 1992 |
Bludský O, S̆pirko V, Hrouda V, Hobza P. Vibrational dynamics of the benzene…argon complex Chemical Physics Letters. 196: 410-416. DOI: 10.1016/0009-2614(92)85712-J |
0.35 |
|
| 1992 |
Hobza P, Zahradník R. An essay on the theory and calculations of intermolecular interactions International Journal of Quantum Chemistry. 42: 581-590. DOI: 10.1002/Qua.560420407 |
0.539 |
|
| 1992 |
Hobza P, Zahradnik R. Associates, Clusters, Intermolecular Complexes, Supramolecular Systems: Van der Waals Species Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 96: 1294-1298. DOI: 10.1002/bbpc.19920960944 |
0.421 |
|
| 1991 |
Hobza P, Selzle HL, Schlag EW. Ab initio calculations on the structure, stabilization, and dipole moment of benzene⋯Ar complex The Journal of Chemical Physics. 95: 391-394. DOI: 10.1063/1.461440 |
0.438 |
|
| 1990 |
Zahradník R, Havlas Z, Hess BA, Hobza P. Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH2, AH3, AH4 and related systems Collection of Czechoslovak Chemical Communications. 55: 869-889. DOI: 10.1135/Cccc19900869 |
0.742 |
|
| 1990 |
Hobza P, Selzle HL, Schlag EW. Floppy structure of the benzene dimer: Ab initio calculation on the structure and dipole moment The Journal of Chemical Physics. 93: 5893-5897. DOI: 10.1063/1.459587 |
0.401 |
|
| 1990 |
Sannigrahi AB, Kar T, Niyogi BG, Hobza P, Schleyer PvR. The lithium bond reexamined Chemical Reviews. 90: 1061-1076. DOI: 10.1021/Cr00104A007 |
0.359 |
|
| 1990 |
Hobza P, Nachtigallová D, Havlas Z, Maloň P, Šponar J. Interaction of Lysine-Alanine-Alanine tripeptide with a fragment of DNA: an empirical potential study Journal of Computational Chemistry. 12: 9-16. DOI: 10.1002/Jcc.540120103 |
0.711 |
|
| 1990 |
Stibor I, Holý P, Hobza P, Čársky P. MM2 study of 20-hydroxy-4,7,13,16-tetraoxa-1,10-diazabicyclo [8,8,3] heneicosane and its formation controlled by hydrogen bonding Journal of Computational Chemistry. 11: 837-847. DOI: 10.1002/Jcc.540110707 |
0.302 |
|
| 1990 |
ZAHRADNIK R, HAVLAS Z, HESS BAJ, HOBZA P. ChemInform Abstract: Properties and Reactivity of First and Second Row Hydrides. Introductory Remarks, Isomerizations, and Inversion Barriers of the AH2, AH3, AH4 and Related Systems Cheminform. 21. DOI: 10.1002/chin.199031001 |
0.697 |
|
| 1989 |
Hofmann H, Hobza P, Cammi R, Tomasi J, Zahradník R. Metal ion interactions with water and ammonia Journal of Molecular Structure: Theochem. 201: 339-350. DOI: 10.1016/0166-1280(89)87086-1 |
0.512 |
|
| 1989 |
Hobza P, Havlas Z. An empirical potential for interactions of large molecules: Application to binding of dipeptides to DNA International Journal of Quantum Chemistry. 36: 287-298. DOI: 10.1002/Qua.560360312 |
0.744 |
|
| 1988 |
Zahradnik R, Hobza P. On the role of van der Waals interactions in organic chemistry Pure and Applied Chemistry. 60: 245-252. DOI: 10.1351/Pac198860020245 |
0.581 |
|
| 1988 |
Petrusová H, Havlas Z, Hobza P, Zahradník R. A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates Collection of Czechoslovak Chemical Communications. 53: 2495-2502. DOI: 10.1135/Cccc19882495 |
0.787 |
|
| 1988 |
Hobza P, Schleyer PvR. On the nature of the bonding in X-Be-O molecules (X = He, Ne, Ar) Collection of Czechoslovak Chemical Communications. 53: 2230-2238. DOI: 10.1135/Cccc19882230 |
0.393 |
|
| 1988 |
Hobza P, Sandorfy C. On the change of the order od stability of DNA base pairs as a result of the methylation of guanine Collection of Czechoslovak Chemical Communications. 53: 1943-1945. DOI: 10.1135/Cccc19881943 |
0.535 |
|
| 1988 |
Hobza P, Zahradnik R. Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures Chemical Reviews. 88: 871-897. DOI: 10.1021/Cr00088A004 |
0.57 |
|
| 1988 |
Szczȩśniak M, Scheiner S, Hobza P. Effects of electron correlation upon molecular interactions: Correction of the electrostatic interaction between DNA bases Journal of Molecular Structure: Theochem. 179: 177-184. DOI: 10.1016/0166-1280(88)80122-2 |
0.429 |
|
| 1988 |
Schneider B, Hobza P, Zahradn�k R. Potential energy surface of the (H2)2 dimer: an MP2 study Theoretica Chimica Acta. 73: 201-206. DOI: 10.1007/Bf00528204 |
0.394 |
|
| 1987 |
Hobza P, Sandorfy C. Nonempirical calculations on all the 29 possible DNA base pairs Journal of the American Chemical Society. 109: 1302-1307. DOI: 10.1021/Ja00239A003 |
0.567 |
|
| 1987 |
Foucrault M, Hobza P, Sandorfy C. Nonempirical calculations on hydrogen-bonded and stacked structures of p-benzoquinone-hydroquinone pyridine-pyrrole and pyridine-phenol complexes Journal of Molecular Structure: Theochem. 152: 11-18. DOI: 10.1016/0166-1280(87)87002-1 |
0.681 |
|
| 1987 |
Foucrault M, Hobza P, Sandorfy C. Quantum chemical study of the site of protonation in conjugated schiff bases Journal of Molecular Structure: Theochem. 152: 231-240. DOI: 10.1016/0166-1280(87)80063-5 |
0.644 |
|
| 1987 |
Sauer J, Hobza P, Čärsky P, Zahradni'k R. Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2 Chemical Physics Letters. 134: 553-559. DOI: 10.1016/0009-2614(87)87192-0 |
0.578 |
|
| 1987 |
Hobza P, Schneider B, Sauer J, Čársky P, Zahradník R. MP4 Interaction energies and basis set superposition errors for the (H2)2dimer Chemical Physics Letters. 134: 418-422. DOI: 10.1016/0009-2614(87)87165-8 |
0.656 |
|
| 1986 |
Hobza P, Mehlhorn A, Čársky P, Zahradník R. Stacking interactions: Ab initio SCF and MP2 study on (H2O)2, (H2S)2, (HCN)2, (CH2O)2 and (C2H4)2 Journal of Molecular Structure: Theochem. 138: 387-399. DOI: 10.1016/0166-1280(86)80030-6 |
0.605 |
|
| 1986 |
Hobza P, Schneider B, Čársky P, Zahradník R. The superposition error problem: The (HF)2 and (H2O)2 complexes at the SCF and MP2 levels Journal of Molecular Structure: Theochem. 138: 377-385. DOI: 10.1016/0166-1280(86)80029-X |
0.558 |
|
| 1986 |
Zahradník R, Hobza P. Weak intermolecular interactions: Statics and dynamics International Journal of Quantum Chemistry. 29: 663-676. DOI: 10.1002/Qua.560290409 |
0.584 |
|
| 1986 |
Von Ragué Schleyer P, Sawaryn A, Reed AE, Hobza P. The Remarkable Structure of Lithium Cyanide/Isocyanide Journal of Computational Chemistry. 7: 666-672. DOI: 10.1002/Jcc.540070509 |
0.388 |
|
| 1985 |
Hobza P, Sandorfy C. Perturbation of hydrogen bonds in the adenine...thymine base pair by Na+, Mg2+, Ca2+ and NH4 + cations Journal of Biomolecular Structure and Dynamics. 2: 1245-1254. PMID 3916949 DOI: 10.1080/07391102.1985.10507636 |
0.611 |
|
| 1985 |
Zahradník R, Schneider B, Hobza P, Havlas Z, Huber H. Discriminative interactions between chiral molecules: internal discrimination in 1,2-difluorohydrazine Canadian Journal of Chemistry. 63: 1639-1641. DOI: 10.1139/V85-275 |
0.778 |
|
| 1984 |
Hobza P, Sandorfy C. A quantum chemical study of the effect of Na+ on the hydrogen bonds in the adenine-thymine base-pair Biophysical Chemistry. 19: 201-209. PMID 6722273 DOI: 10.1016/0301-4622(84)87002-7 |
0.632 |
|
| 1984 |
Hobza P, Sandorfy C. Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH4, CH3Cl, CH2Cl2, CHCl3, CCl4, and an O—H … O hydrogen bond Canadian Journal of Chemistry. 62: 606-609. DOI: 10.1139/V84-102 |
0.625 |
|
| 1984 |
Sandorfy C, Buchet R, Hobza P, Ruelle P. Theoretical and experimental studies of biologically important hydrogen bonds Journal of Molecular Structure: Theochem. 107: 251-256. DOI: 10.1016/0166-1280(84)80063-9 |
0.613 |
|
| 1984 |
Hobza P, von Ragué Schleyer P. On the nature of LiH2 Chemical Physics Letters. 105: 630-634. DOI: 10.1016/0009-2614(84)85671-7 |
0.407 |
|
| 1984 |
Sauer J, Hobza P. The minimal basis set MINI-1?powerful tool for calculating intermolecular interactions. II. Ionic complexes Theoretica Chimica Acta. 65: 291-302. DOI: 10.1007/Bf00548254 |
0.541 |
|
| 1984 |
Hobza P, Sauer J. Minimal basis set MINI-1 ? powerful tool for calculating of molecular interactions. I. Neutral complexes Theoretica Chimica Acta. 65: 279-290. DOI: 10.1007/Bf00548253 |
0.562 |
|
| 1984 |
Hobza P, Zahradník R, Ladik J. Origin of high efficiency and specificity of biochemical reactions International Journal of Quantum Chemistry. 26: 857-872. DOI: 10.1002/Qua.560260523 |
0.502 |
|
| 1984 |
Szczesniak MM, Hobza P, Latajka Z, Ratajczak H, Skowronek K. The methylation effect in amine...HF hydrogen-bonded systems. Quantum chemical and statistical thermodynamic study The Journal of Physical Chemistry. 88: 5923-5927. DOI: 10.1002/Chin.198511089 |
0.364 |
|
| 1983 |
Hobza P, Sandorfy C. Perturbation of hydrogen bonds in the adenine . thymine base pair by Na+: A quantum chemical study. Proceedings of the National Academy of Sciences of the United States of America. 80: 2859-2860. PMID 6574455 DOI: 10.1073/Pnas.80.10.2859 |
0.633 |
|
| 1983 |
Hobza P, Hofmann HJ, Zahradnik R. Influence of local electric fields on the properties and reactivity of hydrogen bonds. Complexes between molecular hydrogen fluoride and molecular hydrogen chloride and M (M = Li+, Na+, Mg2+) The Journal of Physical Chemistry. 87: 573-578. DOI: 10.1021/J100227A012 |
0.535 |
|
| 1983 |
Huber H, Hobza P, Zahradník R. On the applicability of the fogo procedure to van der waals molecules Journal of Molecular Structure: Theochem. 103: 245-257. DOI: 10.1016/0166-1280(83)85024-6 |
0.613 |
|
| 1983 |
Hobza P, Zahradník R. Van der Waals molecules: Quantum chemistry, physical properties, and reactivity International Journal of Quantum Chemistry. 23: 325-338. DOI: 10.1002/qua.560230128 |
0.432 |
|
| 1982 |
Hobza P, Mulder F, Sandorfy C. Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 2. The interaction between chloroform, fluoroform, and a N-h⋯o=c hydrogen bond Journal of the American Chemical Society. 104: 925-928. DOI: 10.1021/Ja00368A001 |
0.614 |
|
| 1981 |
Hobza P, Mulder F, Sandorfy C. Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 1. The interaction between chloroform, fluoroform, cyclopropane and an O-H.cntdot..cntdot..cntdot.O hydrogen bond Journal of the American Chemical Society. 103: 1360-1366. DOI: 10.1021/Ja00396A011 |
0.595 |
|
| 1981 |
Hobza P, Sauer J, Morgeneyer C, Hurych J, Zahradnik R. Bonding ability of surface sites on silica and their effect on hydrogen bonds. A quantum-chemical and statistical thermodynamic treatment The Journal of Physical Chemistry. 85: 4061-4067. DOI: 10.1021/J150626A022 |
0.645 |
|
| 1981 |
Hobza P, Hofmann H, Zahradník R. The CO2⋯HF complex: A theoretical study (4–31G, 6–31G* + dispersion energy) of the stationary points and thermodynamics of formation Journal of Molecular Structure: Theochem. 85: 241-247. DOI: 10.1016/0166-1280(81)85022-1 |
0.572 |
|
| 1981 |
Hobza P, Zahradník R. Formation of hydrogen-bonded van der waals molecules: applicability of 3–21G intermolecular interaction energies Chemical Physics Letters. 82: 473-477. DOI: 10.1016/0009-2614(81)85423-1 |
0.603 |
|
| 1981 |
Hobza P, Szczȩśniak M, Latajka Z. HF-ClF: minima on the 4-31G and 4-31G* energy hypersurfaces and thermodynamics of formation Chemical Physics Letters. 82: 469-472. DOI: 10.1016/0009-2614(81)85422-X |
0.376 |
|
| 1981 |
Hobza P, Mulder F, Sandorfy C. Quantum Chemical And Statistical Thermodynamic Investigations Of Anesthetic Activity. 1. The Interaction Between Chloroform, Fluoroform, Cyclopropane And D An O-H.Cntdot..Cntdot..Cntdot.O Hydrogen Bond Cheminform. 12. DOI: 10.1002/Chin.198127074 |
0.596 |
|
| 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 |
0.468 |
|
| 1980 |
Hobza P, Pancíř J, Zahradník R. Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules Collection of Czechoslovak Chemical Communications. 45: 1323-1330. DOI: 10.1135/Cccc19801323 |
0.569 |
|
| 1980 |
Sauer J, Hobza P, Zahradnik R. Quantum chemical investigation of interaction sites in zeolites and silica The Journal of Physical Chemistry. 84: 3318-3326. DOI: 10.1021/J100461A036 |
0.603 |
|
| 1980 |
Hobza P, Szczȩśniak M, Latajka Z. HF-HCl: stationary points on the scf energy hypersurface and thermodynamics of formation Chemical Physics Letters. 74: 248-251. DOI: 10.1016/0009-2614(80)85151-7 |
0.376 |
|
| 1979 |
Hobza P, Čársky P, Zahradník R. The dimer (HCl)2: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation Collection of Czechoslovak Chemical Communications. 44: 3458-3463. DOI: 10.1135/Cccc19793458 |
0.566 |
|
| 1979 |
Hobza P, Zahradník R, Čársky P. Clusters of hydrogen molecules: Ab initio SCF calculations corrected semiempirically for correlation energies Theoretica Chimica Acta. 53: 1-7. DOI: 10.1007/Bf00547603 |
0.586 |
|
| 1979 |
Hobza P, Čársky P, Zahradník R. Role of entropy in formation of van der Waals complexes International Journal of Quantum Chemistry. 16: 257-260. DOI: 10.1002/Qua.560160206 |
0.576 |
|
| 1978 |
Heidrich D, Hobza P, Čársky P, Zahradník R. Effect of correlation energy on the stability of classical and nonclassical structures of protonated benzene Collection of Czechoslovak Chemical Communications. 43: 3020-3023. DOI: 10.1135/Cccc19783020 |
0.56 |
|
| 1978 |
Thang ND, Hobza P, Pancíř J, Zahradník R. Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof Collection of Czechoslovak Chemical Communications. 43: 1366-1374. DOI: 10.1135/Cccc19781366 |
0.519 |
|
| 1978 |
Havlas Z, Hobza P, Zahradník R. An attempt to construct a hybrid intermolecular potential Collection of Czechoslovak Chemical Communications. 43: 1356-1365. DOI: 10.1135/Cccc19781356 |
0.715 |
|
| 1978 |
Hobza P, Čársky P, Zahradník R. Semiempirical EPCE-F2σ correlation energies for Van der Waals complexes and energies of reaction Collection of Czechoslovak Chemical Communications. 43: 676-680. DOI: 10.1135/Cccc19780676 |
0.555 |
|
| 1978 |
Beran S, Carsky P, Hobza P, Panciř J, Polak R, Slanina Z, Zahradnik R. Theory of Chemical Reactivity Russian Chemical Reviews. 47: 1025-1041. DOI: 10.1070/Rc1978V047N11Abeh002291 |
0.477 |
|
| 1977 |
Hobza P, Zahradník R. Electronic structure of established and potential oxidizing agents in biological systems. Journal of Theoretical Biology. 66: 461-74. PMID 886877 DOI: 10.1016/0022-5193(77)90296-X |
0.498 |
|
| 1976 |
Zahradník R, Hobza P, Slanina Z. Calculations of Henry constants and partition coefficients using quantum chemical approach. Experientia. Supplementum. 23: 217-30. PMID 954937 DOI: 10.1007/978-3-0348-5795-6_32 |
0.49 |
|
| 1976 |
Hobza P, Stružinský R, Thang ND, Zahradník R. Empirical calculations on interaction energies of clusters of molecules: The correlation with heats of vapourization Collection of Czechoslovak Chemical Communications. 41: 1727-1739. DOI: 10.1135/Cccc19761727 |
0.554 |
|
| 1976 |
Hobza P, Zahradník R. Estimates of geometry of molecular complexes based on analysis of intermolecular forces Collection of Czechoslovak Chemical Communications. 41: 1111-1120. DOI: 10.1135/Cccc19761111 |
0.497 |
|
| 1975 |
Hobza P, Zahradník R. Semiempirical variation calculations on the interaction energy of two identical nonpolar systems Collection of Czechoslovak Chemical Communications. 40: 809-814. DOI: 10.1135/Cccc19750809 |
0.584 |
|
| 1975 |
Zahradník R, Hobza P, Slanina Z. Calculations of Henry constants and partition coefficients Collection of Czechoslovak Chemical Communications. 40: 799-808. DOI: 10.1135/Cccc19750799 |
0.547 |
|
| 1975 |
Čársky P, Zahradník R, Hobza P. Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms Theoretica Chimica Acta. 40: 287-295. DOI: 10.1007/Bf00668334 |
0.544 |
|
| 1975 |
Urban M, Hobza P. Weak intermolecular interaction Theoretica Chimica Acta. 36: 215-220. DOI: 10.1007/Bf00572561 |
0.468 |
|
| 1975 |
Urban M, Hobza P. Weak intermolecular interaction Theoretica Chimica Acta. 36: 207-214. DOI: 10.1007/Bf00572560 |
0.338 |
|
| 1975 |
HORAK M, HILGARD S, HOBZA P. ChemInform Abstract: SOLUTE-SOLVENT INTERACTIONS PART 7, STABILIZATION ENERGY OF COLLISION COMPLEXES AND ITS SEMIEMPIRICAL CALCULATIONS Chemischer Informationsdienst. 6. DOI: 10.1002/chin.197537081 |
0.303 |
|
| 1975 |
ZAHRADNIK R, HOBZA P, SLANINA Z. ChemInform Abstract: CALCULATIONS OF ABSOLUTE VALUES OF EQUILIBRIUM AND RATE CONSTANTS PART 4, CALCULATIONS OF HENRY CONSTANTS AND PARTITION COEFFICIENTS Chemischer Informationsdienst. 6: no-no. DOI: 10.1002/Chin.197524110 |
0.499 |
|
| 1975 |
HOBZA P, ZAHRADNIK R. ChemInform Abstract: WEAK INTERMOLECULAR INTERACTIONS PART 5, SEMIEMPIRICAL VARIATION CALCULATIONS ON THE INTERACTION ENERGY OF TWO IDENTICAL NONPOLAR SYSTEMS Chemischer Informationsdienst. 6. DOI: 10.1002/chin.197524091 |
0.539 |
|
| 1974 |
Hobza P, Zahradník R. Weak intermolecular interactions: Introductory remarks and methods used Collection of Czechoslovak Chemical Communications. 39: 2857-2865. DOI: 10.1135/Cccc19742857 |
0.538 |
|
| 1974 |
Slanina Z, Hobza P, Zahradník R. Dimerization of homonuclear biatomic molecules Collection of Czechoslovak Chemical Communications. 39: 228-235. DOI: 10.1135/Cccc19740228 |
0.497 |
|
| 1974 |
Hobza P, Zahradník R. Perturbation treatment of the interactions between nonpolar molecule-nonpolar molecule and polar molecule-polar molecule Collection of Czechoslovak Chemical Communications. 39: 2866-2876. DOI: 10.1002/Chin.197452002 |
0.495 |
|
| 1974 |
HOBZA P, ZAHRADNIK R. ChemInform Abstract: WEAK INTERMOLECULAR INTERACTIONS, INTRODUCTORY REMARKS AND METHOD USED Chemischer Informationsdienst. 5. DOI: 10.1002/chin.197452001 |
0.479 |
|
| 1974 |
SLANINA Z, HOBZA P, ZAHRADNIK R. ChemInform Abstract: CALCULATION OF ABSOLUTE VALUES OF EQUILIBRIUM AND RATE CONSTANTS PART 2, DIMERIZATION OF HOMONUCLEAR BIATOMIC MOLECULES Chemischer Informationsdienst. 5: no-no. DOI: 10.1002/Chin.197415028 |
0.516 |
|
| 1973 |
Hobza P, Hurych J, Zahradník R. Quantum chemical study of the mechanism of collagen proline hydroxylation. Biochimica Et Biophysica Acta. 304: 466-72. PMID 4351077 DOI: 10.1016/0304-4165(73)90266-3 |
0.497 |
|
| 1973 |
Nykl I, Rejholec V, Hobza P, Čársky P, Zahradník R, Hafner K. Conjugated radicals. XVII. Electronic spectra of radical ions derived from pentaleno[6,6a,1,2-def]heptalene and 2-phenylcyclopent[cd]azulene and semiempirical open shell PPP-like calculations Collection of Czechoslovak Chemical Communications. 38: 1463-1465. DOI: 10.1135/Cccc19731463 |
0.477 |
|
| 1973 |
Hobza P, Čársky P, Zahradník R. Conjugated radicals. XVI. Electronic spectra of ortho-semiquinones and remark on the applicability of the LCI-CNDO method to quinones and semiquinones Collection of Czechoslovak Chemical Communications. 38: 641-644. DOI: 10.1135/Cccc19730641 |
0.488 |
|
| 1973 |
NYKL I, REJHOLEC V, HOBZA P, CARSKY P, ZAHRADNIK R, HAFNER K. ChemInform Abstract: CONJUGATED RADICALS PART 17, ELEKTRONIC SPECTRA OF RADICAL IONS DERIVED FROM PENTALENO(6,6A,1,2-DEF)HEPTALENE AND 2-PHENYLCYCLOPENT(CD)AZULENE AND SEMIEMPIRICAL OPEN SHELL PPP-LIKE CALCULATIONS Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197333052 |
0.472 |
|
| 1973 |
Nykl I, Fojtík A, Hobza P, Čársky P, Zahradník R, Shida T. Electronic spectra of azulene mononegative and monopositive ions and semiempirical open shell PPP-like calculations Collection of Czechoslovak Chemical Communications. 38: 1459-1462. DOI: 10.1002/Chin.197333051 |
0.49 |
|
| 1973 |
NYKL I, FOJTIK A, HOBZA P, CARSKY P, ZAHRADNIK R, SHIDA T. ChemInform Abstract: ELECTRONIC SPECTRA OF AZULENE MONONEGATIVE AND MONOPOSITIVE IONS AND SEMIEMPIRICAL OPEN SHELL PPP-LIKE CALCULATIONS Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/chin.197333051 |
0.424 |
|
| 1973 |
HOBZA P, CARSKY P, ZAHRADNIK R. ChemInform Abstract: KONJUGIERTE RADIKALE 16. MITT. ELEKTRONENSPEKTREN VON ORTHO-SEMICHINONEN UND BEMERKUNG UEBER DIE ANWENDBARKEIT DER LCI-CNDO-METHODE AUF CHINONE UND SEMICHINONE Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197321070 |
0.467 |
|
| 1972 |
Zahradník R, Rejholec V, Hobza P, Čársky P, Hafner K. Conjugated radicals. XIV. Electronic spectra and semiempirical calculations on radical anions of acenaphthylene, fluoranthene and aceheptylene Collection of Czechoslovak Chemical Communications. 37: 1983-1989. DOI: 10.1135/Cccc19721983 |
0.497 |
|
| 1972 |
ZAHRADNIK R, REJHOLEC V, HOBZA P, CARSKY P, HAFNER K. ChemInform Abstract: KONJUGIERTE RADIKALE 14. MITT. ELEKTRONENSPEKTREN UND HALBEMPIRISCHE BERECHNUNGEN VON ACENAPHTHYLEN-, FLUORANTHEN- UND 2,4-DIMETHYL-ACEHEPTYLEN-RADIKALANIONEN Chemischer Informationsdienst. 3. DOI: 10.1002/Chin.197236076 |
0.433 |
|
| 1971 |
Zahradník R, Hobza P, Hurych J. Molecular-orbital study of hydroxylation of collagenous proline and lysine. Biochimica Et Biophysica Acta. 251: 314-9. PMID 11452871 DOI: 10.1016/0005-2795(71)90117-6 |
0.503 |
|
| 1971 |
Čársky P, Hobza P, Zahradník R. Conjugated radicals. XI. para-Semiquinones Collection of Czechoslovak Chemical Communications. 36: 1291-1300. DOI: 10.1135/Cccc19711291 |
0.447 |
|
| 1971 |
CARSKY P, HOBZA P, ZAHRADNIK R. ChemInform Abstract: KONJUGIERTE RADIKALE 11. MITT. P-SEMICHINONE Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197127141 |
0.421 |
|
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