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Bil, Andrzej, Latajka, Zdzisław, Morrison, Carole A. (2014) Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules. Chemical Physics, 428. 121-126 doi:10.1016/j.chemphys.2013.10.011

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Reference TypeJournal (article/letter/editorial)
TitleDensity functional theory based molecular dynamics simulations of C70O3 doped with light molecules
JournalChemical Physics
AuthorsBil, AndrzejAuthor
Latajka, ZdzisławAuthor
Morrison, Carole A.Author
Year2014 (January)Volume428
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2013.10.011Search in ResearchGate
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Mindat Ref. ID5963592Long-form Identifiermindat:1:5:5963592:3
GUID0
Full ReferenceBil, Andrzej, Latajka, Zdzisław, Morrison, Carole A. (2014) Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules. Chemical Physics, 428. 121-126 doi:10.1016/j.chemphys.2013.10.011
Plain TextBil, Andrzej, Latajka, Zdzisław, Morrison, Carole A. (2014) Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules. Chemical Physics, 428. 121-126 doi:10.1016/j.chemphys.2013.10.011
In(n.d.) Chemical Physics Vol. 428. Elsevier BV

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Bil, Andrzej, Latajka, Zdzisław, Hutter, Jürg, Morrison, Carole A. (2014) Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study. Chemical Physics, 433. 22-30 doi:10.1016/j.chemphys.2014.02.003
Bil, Andrzej, Hutter, Jürg, Morrison, Carole A. (2014) Electron transfer modifies chemical properties of C70 fullerene surface: An ab initio molecular dynamics study of C70O3 molozonides doped with light atoms. Chemical Physics Letters, 605. 93-97 doi:10.1016/j.cplett.2014.05.025
Bil, Andrzej, Morrison, Carole A. (2012) Modifying the Fullerene Surface Using Endohedral Noble Gas Atoms: Density Functional Theory Based Molecular Dynamics Study of C70O3. The Journal of Physical Chemistry A, 116 (13). 3413-3419 doi:10.1021/jp210529y
Bil, Andrzej, Latajka, Zdzisław, Morrison, Carole A. (2009) C70Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study. The Journal of Physical Chemistry A, 113 (36). 9891-9898 doi:10.1021/jp9024798
Durlak, Piotr, Latajka, Zdzisław (2009) Car–Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers. Chemical Physics Letters, 477. 249-254 doi:10.1016/j.cplett.2009.07.010
Bil, Andrzej, Latajka, Zdzisław (2004) The examination of the hydroperoxy radical and its closed-shell “analogues” by means of topological methods of quantum chemistry: AIM and ELF. Chemical Physics, 303. 43-53 doi:10.1016/j.chemphys.2004.05.020
Bil, Andrzej, Latajka, Zdzisław (2004) Examination of the hydroperoxy radical and its closed-shell “analogues” – the protonation sites: topological predictions and ab initio study of the protonated forms. Chemical Physics, 305. 243-252 doi:10.1016/j.chemphys.2004.06.062
Bil, Andrzej, Latajka, Zdzisław (2004) The hydroperoxy radical and its closed-shell `analogues': ab initio investigations. Chemical Physics Letters, 388. 158-163 doi:10.1016/j.cplett.2004.02.079
Kochman, Michał A., Bil, Andrzej, Morrison, Carole A. (2013) Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline. Physical Chemistry Chemical Physics, 15 (26). 10803pp. doi:10.1039/c3cp51263k
Bil, Andrzej, Latajka, Zdzisław (2005) Hydroperoxy radical as hydrogen bond donor: NH3–HOO complex – ab initio and topological study. Chemical Physics Letters, 406. 366-370 doi:10.1016/j.cplett.2005.03.022
Bil, Andrzej, Latajka, Zdzisław, Biczysko, Malgorzata (2018) Hydrogen detachment driven by a repulsive 1πσ* state – an electron localization function study of 3-amino-1,2,4-triazole. Physical Chemistry Chemical Physics, 20 (7). 5210-5216 doi:10.1039/c7cp06744e
 
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