Search results

  1. 1.
    0499044 - ÚFCH JH 2019 RIV CH eng J - Journal Article
    Baig, Mirza Wasif - Pederzoli, Marek - Jurkiewicz, Piotr - Cwiklik, Lukasz - Pittner, Jiří
    Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study.
    Molecules. Roč. 23, č. 7 (2018), č. článku 1707. E-ISSN 1420-3049
    R&D Projects: GA ČR(CZ) GAP208/12/0559; GA ČR(CZ) GA18-26751S
    Institutional support: RVO:61388955
    Keywords : water * simulation * vesicles * program * prodan * model * fluorescence
    OECD category: Physical chemistry
    Impact factor: 3.060, year: 2018
    Method of publishing: Open access
    Permanent Link: http://hdl.handle.net/11104/0291334
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    04989044.pdf2850.9 KBopen accessPublisher’s postprintrequire
     
     
  2. 2.
    0484085 - ÚFCH JH 2018 RIV US eng J - Journal Article
    Pederzoli, Marek - Pittner, Jiří
    A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene.
    Journal of Chemical Physics. Roč. 146, č. 11 (2017), č. článku 114101. ISSN 0021-9606. E-ISSN 1089-7690
    R&D Projects: GA ČR(CZ) GAP208/12/0559
    Institutional support: RVO:61388955
    Keywords : configuration-interaction method * potential-energy surfaces * excited-state dynamics * photodissociation dynamics * electronic states * quantum dynamics
    OECD category: Physical chemistry
    Impact factor: 2.843, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0279279
    FileDownloadSizeCommentaryVersionAccess
    0484085.pdf61.8 MBPublisher’s postprintrequire
     
     
  3. 3.
    0436032 - ÚFCH JH 2015 RIV US eng J - Journal Article
    Plasser, F. - Crespo-Otero, R. - Pederzoli, Marek - Pittner, Jiří - Lischka, H. - Barbatti, M.
    Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study.
    Journal of Chemical Theory and Computation. Roč. 10, č. 4 (2014), s. 1395-1405. ISSN 1549-9618. E-ISSN 1549-9626
    R&D Projects: GA ČR(CZ) GAP208/12/0559
    Institutional support: RVO:61388955
    Keywords : density-functional theory * resolved photoelectron spectroscopy * nonadiabatic molecular dynamics
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 5.498, year: 2014
    Permanent Link: http://hdl.handle.net/11104/0239856
     
     
  4. 4.
    0431078 - ÚFCH JH 2015 RIV NL eng J - Journal Article
    Pederzoli, Marek - Sobek, Lukáš - Brabec, Jiří - Kowalski, K. - Cwiklik, Lukasz - Pittner, Jiří
    Fluorescence of PRODAN in water: A computational QM/MM MD study.
    Chemical Physics Letters. Roč. 597, MAR 2014 (2014), s. 57-62. ISSN 0009-2614. E-ISSN 1873-4448
    R&D Projects: GA ČR(CZ) GAP208/12/0559
    Institutional support: RVO:61388955
    Keywords : Emission spectroscopy * Excited states * Molecular dynamics
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 1.897, year: 2014
    Permanent Link: http://hdl.handle.net/11104/0235712
     
     
  5. 5.
    0423992 - ÚFCH JH 2015 RIV US eng J - Journal Article
    Barbatti, M. - Ruckenbauer, M. - Plasser, F. - Pittner, Jiří - Granucci, G. - Persico, M. - Lischka, H.
    Newton-X: a surface-hopping program for nonadiabatic molecular dynamics.
    Wiley Interdisciplinary Reviews - Computational Molecular Science. Roč. 4, č. 1 (2014), s. 26-33. ISSN 1759-0876. E-ISSN 1759-0884
    R&D Projects: GA ČR(CZ) GAP208/12/0559
    Institutional support: RVO:61388955
    Keywords : Absorption and emission spectra * Excited-state energy * Multi reference configuration interactions
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 11.885, year: 2014
    Permanent Link: http://hdl.handle.net/11104/0230264
     
     
  6. 6.
    0388827 - ÚFCH JH 2013 RIV US eng J - Journal Article
    Plasser, F. - Granucci, G. - Pittner, Jiří - Barbatti, M. - Persico, M. - Lischka, H.
    Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2- pyridone dimer.
    Journal of Chemical Physics. Roč. 137, č. 22 (2012), 22A514. ISSN 0021-9606. E-ISSN 1089-7690
    R&D Projects: GA ČR(CZ) GAP208/12/0559
    Institutional support: RVO:61388955
    Keywords : surface hopping dynamics * molecular dynamics * electron transfer
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.164, year: 2012
    Permanent Link: http://hdl.handle.net/11104/0217732
     
     


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