Zobrazeno 1 - 10
of 92
pro vyhledávání: '"Jan Hrušák"'
The present Annex reports the development process and the general findings from the case studies on funding of Research Infrastructures (RIs) in Europe, which have been conducted within the scope of the activities of InRoad. The information from the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::633bcfd24a2bb55b27dba9453545a9ac
Autor:
Jan Hrušák, I. Paidarová
Publikováno v:
International Journal of Mass Spectrometry. :372-377
The reactions of atomic oxygen ion with methane in several excited electronic states have been studied by the MCSCF approach. Relaxed guided scan was performed for the particular reaction [CH4 + O → CH3 + OH]+. The lowest 19 electronic states of A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe103ecaf93a6a60180fc0c52c33543c
https://doi.org/10.1016/j.ijms.2013.07.009
https://doi.org/10.1016/j.ijms.2013.07.009
Publikováno v:
Physical chemistry chemical physics : PCCP. 18(48)
Trihalide anions are linear molecules that can be photodissociated with ultraviolet (UV) light. Whereas deep-UV excitation leads to three-body dissociation, for near-UV excitation just one molecular bond is cleaved, which notionally opens up the poss
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb96ae68a5e3b794b4421cd8c2f16b1c
https://pubmed.ncbi.nlm.nih.gov/27897283
https://pubmed.ncbi.nlm.nih.gov/27897283
Autor:
Jan Hrušák, Stepan Sklenak
Publikováno v:
Journal of Chemical Theory and Computation. 2:997-1008
We have reinvestigated CuNO2 and Cu(+)NO2 at ab initio as well as at pure and hybrid DFT levels of approximation employing large ANO basis sets. The systems were fully optimized using the CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP methods. Severa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::285c7508bc6b359079dbd936342f0388
https://doi.org/10.1021/ct0502007
https://doi.org/10.1021/ct0502007
Publikováno v:
Inorganica Chimica Acta. 358:4287-4292
Mass spectrometric methods are used for an investigation of the C–O bond formation between alkynes and alcohols mediated by cationic gold(I) complexes. In the condensed-phase catalysis, an efficient coupling to the corresponding enol ethers has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8378964883f2da8a187364c22c902b93
https://doi.org/10.1016/j.ica.2005.03.023
https://doi.org/10.1016/j.ica.2005.03.023
Publikováno v:
Chemical Physics Letters. 402:138-142
The iso-nitrous acid radical-cation, HNO 2 + , was prepared for the first time by exothermic protonation of NO2 with H 3 + and characterized by collisionally activated dissociation mass spectra. RRKM calculations that were based on B3LYP/6-311++G(3df
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d89eaca0e81f1398a0ed8be5e359c7c
https://doi.org/10.1016/j.cplett.2004.12.016
https://doi.org/10.1016/j.cplett.2004.12.016
Publikováno v:
The Journal of Physical Chemistry A. 107:7347-7354
Chemical reactions and charge-transfer processes in the CHCl2+ + D2 system were investigated in crossed-beam scattering experiments. Experimental data were complemented by theoretical calculations of the energetics of the species involved and by calc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d1b22500a36808715413fe3ca8335fb
https://doi.org/10.1021/jp0345396
https://doi.org/10.1021/jp0345396
Publikováno v:
The Journal of Physical Chemistry A. 107:7355-7363
Reaction pathways that lead to products of the reactions in the [CHCl]2+ + D2 system (CHCl+, CCl+, CHDCl+, HD2+, D2+, as observed experimentally) were studied using the CCSD(T)/cc-pVTZ method. Ener...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bdbbaa31c98c138814adf3044a4f518
https://doi.org/10.1021/jp0351122
https://doi.org/10.1021/jp0351122
Publikováno v:
International Journal of Mass Spectrometry. 228:497-506
Ground and excited states of the dication CHCl2+ and the corresponding cation CHCl+ were investigated using the CASSCF-AQCC method with moderate ANO basis sets. Both isomers of the dication and cation were investigated: HCCl2+ and HCCl+ (with H bonde
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ec6b554a7130c307cf2f1cf4563e5bf
https://doi.org/10.1016/s1387-3806(03)00141-6
https://doi.org/10.1016/s1387-3806(03)00141-6
Autor:
Jan Hrušák
Publikováno v:
Chemical Physics Letters. 338:189-194
The dissociation path of the ground state of CF 2 ++ ( 1 Σ g + ) is investigated by means of the multi-reference averaged quadratic coupled cluster (AQCC) method using an ANO type basis set. Low lying electronically excited states involved in the di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::834aaaf10482a26f41d5d691ab093d37
https://doi.org/10.1016/s0009-2614(01)00277-9
https://doi.org/10.1016/s0009-2614(01)00277-9