Search results

  1. 1.
    0352921 - ÚOCHB 2011 RIV US eng J - Journal Article
    Andrushchenko, Valery - Bouř, Petr
    Applications of the Cartesian Coordinate Tensor Transfer Technique in the Simulations of Vibrational Circular Dichroism Spectra of Oligonucleotides.
    Chirality. Roč. 22, 1E (2010), E96-E114. ISSN 0899-0042. E-ISSN 1520-636X
    R&D Projects: GA ČR GA203/01/0031; GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA4055104; GA AV ČR IAA400550702; GA AV ČR IAA400550701; GA ČR GAP208/10/0559
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : vibrational circular dichroism * nucleic acids * peptides * ab initio
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.892, year: 2010
    Permanent Link: http://hdl.handle.net/11104/0192308
     
     
  2. 2.
    0194947 - UOCHB-X 20030255 RIV US eng J - Journal Article
    Bouř, Petr - Keiderling, T. A.
    Empirical modeling of the peptide amide I band IR intensity in water solution.
    Journal of Chemical Physics. Roč. 119, č. 21 (2003), s. 11253-11262. ISSN 0021-9606. E-ISSN 1089-7690
    R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : modeling * peptide amide I band IR
    Subject RIV: CC - Organic Chemistry
    Impact factor: 2.950, year: 2003
    Permanent Link: http://hdl.handle.net/11104/0090617
     
     
  3. 3.
    0194757 - UOCHB-X 20030062 RIV US eng J - Journal Article
    Bouř, Petr
    Calculation of NMR chemical shifts for taxol and ŕ-pinene within the generalized gradient approximation.
    International Journal of Quantum Chemistry. Roč. 91, - (2003), s. 277-283. ISSN 0020-7608. E-ISSN 1097-461X
    R&D Projects: GA ČR GA203/01/0031; GA AV ČR IAA4055104
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : DFT * generalized gradient approximation * LORG
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 1.171, year: 2003
    Permanent Link: http://hdl.handle.net/11104/0090428
     
     
  4. 4.
    0194575 - UOCHB-X 20020246 RIV NL eng J - Journal Article
    Bouř, Petr
    A cluster model of liquid water and its IR spectroscopic response.
    Chemical Physics Letters. Roč. 365, - (2002), s. 82-88. ISSN 0009-2614. E-ISSN 1873-4448
    R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : liquid water
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.526, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0002776
     
     
  5. 5.
    0194572 - UOCHB-X 20020243 RIV US eng J - Journal Article
    Andrushchenko, V. - Wieser, H. - Bouř, Petr
    B-Z conformational transition of DNA monitored by vibrational circular dichroism. Ab initio interpretation of the experiment.
    Journal of Physical Chemistry. B. Roč. 106, - (2002), s. 12623-12634. ISSN 1089-5647
    R&D Projects: GA ČR GA203/01/0031; GA AV ČR IAA4055104
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : vibrational circular dichroism
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.611, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0090247
     
     
  6. 6.
    0194406 - UOCHB-X 20020072 RIV US eng J - Journal Article
    Bouř, Petr - Keiderling, T. A.
    Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra.
    Journal of Chemical Physics. Roč. 117, č. 9 (2002), s. 4126-4132. ISSN 0021-9606. E-ISSN 1089-7690
    R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : vibrational spectra
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.998, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0090081
     
     
  7. 7.
    0194405 - UOCHB-X 20020071 RIV US eng J - Journal Article
    Ruud, K. - Helgaker, T. - Bouř, Petr
    Gauge-origin independent density-functional theory calculations of vibrational Raman optical activity.
    Journal of Physical Chemistry A. Roč. 106, - (2002), s. 7448-7455. ISSN 1089-5639. E-ISSN 1520-5215
    R&D Projects: GA ČR GA203/01/0031
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : Raman optical activity
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.765, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0002775
     
     
  8. 8.
    0194404 - UOCHB-X 20020070 RIV US eng J - Journal Article
    Bouř, Petr - Sychrovský, Vladimír - Maloň, Petr - Hanzlíková, J. - Baumruk, V. - Pospíšek, Jan - Buděšínský, Miloš
    Conformation of the dipeptide cyclo(L-Pro-L-Pro) monitored by the nuclear magnetic resonance and Raman optical activity spectra. Experimental and ab initio computational study.
    Journal of Physical Chemistry A. Roč. 106, - (2002), s. 7321-7327. ISSN 1089-5639. E-ISSN 1520-5215
    R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031; GA MŠMT LN00A032
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : raman optical activity
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.765, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0002774
     
     
  9. 9.
    0194401 - UOCHB-X 20020067 RIV US eng J - Journal Article
    Bouř, Petr - Navrátilová, H. - Setnička, V. - Urbanová, M. - Volka, K.
    (3 R ,4 S )-4-(4-fluorophenyl)-3-hydroxymethyl-1-methylpiperidine: conformation and structure monitoring by vibrational circular dichroism.
    Journal of Organic Chemistry. Roč. 67, č. 1 (2002), s. 161-168. ISSN 0022-3263. E-ISSN 1520-6904
    R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : vibrational circular dichroism
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.217, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0090078
     
     
  10. 10.
    0194400 - UOCHB-X 20020066 RIV US eng J - Journal Article
    Bouř, Petr - Kubelka, J. - Keiderling, T. A.
    Ab initio quantum mechanical models of peptide helices and their vibrational spectra.
    Biopolymers. Roč. 65, - (2002), s. 45-59. ISSN 0006-3525. E-ISSN 1097-0282
    R&D Projects: GA AV ČR IAA4055104; GA ČR GA203/01/0031
    Institutional research plan: CEZ:AV0Z4055905
    Keywords : peptide secondary structure
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.372, year: 2002
    Permanent Link: http://hdl.handle.net/11104/0090077
     
     

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