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Page 1
Competition between proton transfer and intermolecular Coulombic decay in water.
Richter C, Hollas D, Saak CM, Förstel M, Miteva T, Mucke M, Björneholm O, Sisourat N, Slavíček P, Hergenhahn U. Richter C, et al. Nat Commun. 2018 Nov 26;9(1):4988. doi: 10.1038/s41467-018-07501-6. Nat Commun. 2018. PMID: 30478319 Free PMC article.
Intermolecular Coulombic decay (ICD) is a ubiquitous relaxation channel of electronically excited states in weakly bound systems, ranging from dimers to liquids. ...
Intermolecular Coulombic decay (ICD) is a ubiquitous relaxation channel of electronically excited states in weakly bound systems, ran …
Ultrafast excited state decay of natural UV filters: from intermolecular hydrogen bonds to a conical intersection.
Sherin PS , Tsentalovich YP , Vauthey E , Benassi E . Sherin PS , et al. Phys Chem Chem Phys. 2018 Jun 6;20(22):15074-15085. doi: 10.1039/c8cp02183j. Phys Chem Chem Phys. 2018. PMID: 29790516
Our photophysical study of a deaminated KN (carboxyketoalkene, CKA), an intrinsic product of KN thermal decomposition, demonstrates an unusually fast excited state decay in a broad range of solvents of different polarity and proticity. ...Intermolecular H-bonds facilitate …
Our photophysical study of a deaminated KN (carboxyketoalkene, CKA), an intrinsic product of KN thermal decomposition, demonstrates an unusu …
Probing aqueous ions with non-local Auger relaxation.
Gopakumar G, Muchová E, Unger I, Malerz S, Trinter F, Öhrwall G, Lipparini F, Mennucci B, Céolin D, Caleman C, Wilkinson I, Winter B, Slavíček P, Hergenhahn U, Björneholm O. Gopakumar G, et al. Phys Chem Chem Phys. 2022 Apr 13;24(15):8661-8671. doi: 10.1039/d2cp00227b. Phys Chem Chem Phys. 2022. PMID: 35356960 Free PMC article.
Non-local analogues of Auger decay are increasingly recognized as important relaxation processes in the condensed phase. ...With the assistance of ab initio calculations and molecular dynamics simulations, we provide a microscopic understanding of the non-local decay …
Non-local analogues of Auger decay are increasingly recognized as important relaxation processes in the condensed phase. ...With the …
Carbon Nitride-Based Ruthenium Single Atom Photocatalyst for CO2 Reduction to Methanol.
Sharma P, Kumar S, Tomanec O, Petr M, Zhu Chen J, Miller JT, Varma RS, Gawande MB, Zbořil R. Sharma P, et al. Small. 2021 Apr;17(16):e2006478. doi: 10.1002/smll.202006478. Epub 2021 Mar 19. Small. 2021. PMID: 33739590
Ruthenium single atom character is well confirmed by EXAFS absorption spectrometric analysis unveiling the cationic coordination environment for the single-atomic-site ruthenium center, that is formed by Ru-N/C intercalation in the first coordination shell, attaining synergism in …
Ruthenium single atom character is well confirmed by EXAFS absorption spectrometric analysis unveiling the cationic coordination environment …
Dissociative ionization dynamics of dielectric gas C3F7CN.
Ranković M, Chalabala J, Zawadzki M, Kočišek J, Slavíček P, Fedor J. Ranković M, et al. Phys Chem Chem Phys. 2019 Aug 14;21(30):16451-16458. doi: 10.1039/c9cp02188d. Epub 2019 Jul 17. Phys Chem Chem Phys. 2019. PMID: 31312828
We show that the initially populated cation excited states undergo an ultrafast internal conversion to the ground state where the dissociation into a single decay channel takes place. Implications for the use of C(3)F(7)CN as an insulating material are discussed....
We show that the initially populated cation excited states undergo an ultrafast internal conversion to the ground state where the dissociati …
Analytical description of coincidence detection synaptic mechanisms in the auditory pathway.
Toth PG, Marsalek P. Toth PG, et al. Biosystems. 2015 Oct;136:90-8. doi: 10.1016/j.biosystems.2015.07.006. Epub 2015 Jul 17. Biosystems. 2015. PMID: 26190796
Specifically, postsynaptic response functions are derived from the exponential decay of postsynaptic conductances and the MSO neuron is modeled as a simplified version of the Spike Response Model (SRM0) which uses linear summations of the membrane responses to synaptic inp …
Specifically, postsynaptic response functions are derived from the exponential decay of postsynaptic conductances and the MSO neuron …
Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window.
Hollas D, Pohl MN, Seidel R, Aziz EF, Slavíček P, Winter B. Hollas D, et al. Sci Rep. 2017 Apr 7;7(1):756. doi: 10.1038/s41598-017-00756-x. Sci Rep. 2017. PMID: 28389650 Free PMC article.
Based on a combination of photoemission experiments from a liquid microjet and high-level ab initio simulations, we identified simultaneous single and double proton transfer occurring on a very short timescale spanned by the Auger-decay lifetime. Molecular dynamics simulat …
Based on a combination of photoemission experiments from a liquid microjet and high-level ab initio simulations, we identified simultaneous …
Dimerization and oxidation of tryptophan in UV-A photolysis sensitized by kynurenic acid.
Sormacheva ED, Sherin PS, Tsentalovich YP. Sormacheva ED, et al. Free Radic Biol Med. 2017 Dec;113:372-384. doi: 10.1016/j.freeradbiomed.2017.10.007. Epub 2017 Oct 9. Free Radic Biol Med. 2017. PMID: 29024806
Under laser pulse irradiation, when the radical concentration is high, the main pathway of the radical decay is the back electron transfer with the restoration of initial reagents. ...
Under laser pulse irradiation, when the radical concentration is high, the main pathway of the radical decay is the back electron tra …
Electric quadrupole moment of graphene and its effect on intermolecular interactions.
Kocman M, Pykal M, Jurečka P. Kocman M, et al. Phys Chem Chem Phys. 2014 Feb 21;16(7):3144-52. doi: 10.1039/c3cp54701a. Phys Chem Chem Phys. 2014. PMID: 24407154
Therefore, electrostatic interactions with graphene are often omitted in force field molecular modeling. However, for a finite sheet, the electrostatic field decays only slowly with increasing size and is always non-negligible near edges. ...
Therefore, electrostatic interactions with graphene are often omitted in force field molecular modeling. However, for a finite sheet, the el …
Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer.
Chalabala J, Slavíček P. Chalabala J, et al. Phys Chem Chem Phys. 2016 Jul 27;18(30):20422-32. doi: 10.1039/c6cp02714h. Phys Chem Chem Phys. 2016. PMID: 27402376
The simulations showed that the ionized ammonia dimer is highly unstable and its decay rate is primarily driven by the position of the electron hole. In the case of ground state ionization (i.e. the HOMO electron is ionized), the decay is likely to be preceded by a …
The simulations showed that the ionized ammonia dimer is highly unstable and its decay rate is primarily driven by the position of th …
12 results