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Items: 1 to 20 of 46

1.

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths.

Beerepoot MTP, Alam MM, Bednarska J, Bartkowiak W, Ruud K, Zaleśny R.

J Chem Theory Comput. 2018 Jul 10;14(7):3677-3685. doi: 10.1021/acs.jctc.8b00245. Epub 2018 Jun 15.

PMID:
29852067
2.

Spectral and physicochemical properties of difluoroboranyls containing N,N-dimethylamino group studied by solvatochromic methods.

Jędrzejewska B, Grabarz A, Bartkowiak W, Ośmiałowski B.

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jun 15;199:86-95. doi: 10.1016/j.saa.2018.03.048. Epub 2018 Mar 15.

PMID:
29573699
3.

On the methodology of the determination of charge concentration dependent mobility from organic field-effect transistor characteristics.

Menšík M, Toman P, Bielecka U, Bartkowiak W, Pfleger J, Paruzel B.

Phys Chem Chem Phys. 2018 Jan 24;20(4):2308-2319. doi: 10.1039/c7cp06423c.

PMID:
29303181
4.

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones.

Bednarska J, Zaleśny R, Tian G, Murugan NA, Ågren H, Bartkowiak W.

Molecules. 2017 Sep 30;22(10). pii: E1643. doi: 10.3390/molecules22101643.

5.

Vibrational nonlinear optical properties of spatially confined weakly bound complexes.

Zaleśny R, Chołuj M, Kozłowska J, Bartkowiak W, Luis JM.

Phys Chem Chem Phys. 2017 Sep 13;19(35):24276-24283. doi: 10.1039/c7cp04259k.

PMID:
28848981
6.

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

Bednarska J, Zaleśny R, Bartkowiak W, Ośmiałowski B, Medved' M, Jacquemin D.

J Chem Theory Comput. 2017 Sep 12;13(9):4347-4356. doi: 10.1021/acs.jctc.7b00469. Epub 2017 Aug 24.

PMID:
28777575
7.

On the calculations of the static electronic dipole (hyper)polarizability for the free and spatially confined H.

Chołuj M, Bartkowiak W, Naciążek P, Strasburger K.

J Chem Phys. 2017 May 21;146(19):194301. doi: 10.1063/1.4983064.

PMID:
28527470
8.

About the nature of halogen bond interaction under the spatial confinement.

Roztoczyńska A, Lipkowski P, Kozłowska J, Bartkowiak W.

J Chem Phys. 2017 Apr 21;146(15):154304. doi: 10.1063/1.4980033.

PMID:
28433010
9.

Modelling of the charge carrier mobility in disordered linear polymer materials.

Toman P, Menšík M, Bartkowiak W, Pfleger J.

Phys Chem Chem Phys. 2017 Mar 15;19(11):7760-7771. doi: 10.1039/c6cp07789g.

PMID:
28262858
10.

Two-photon absorption of the spatially confined LiH molecule.

Kozłowska J, Chołuj M, Zaleśny R, Bartkowiak W.

Phys Chem Chem Phys. 2017 Mar 15;19(11):7568-7575. doi: 10.1039/c6cp07368a.

PMID:
28252124
11.

Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.

Bednarska J, Zaleśny R, Wielgus M, Jędrzejewska B, Puttreddy R, Rissanen K, Bartkowiak W, Ågren H, Ośmiałowski B.

Phys Chem Chem Phys. 2017 Feb 22;19(8):5705-5708. doi: 10.1039/c7cp00063d.

PMID:
28177027
12.

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption.

Bednarska J, Zaleśny R, Arul Murugan N, Bartkowiak W, Ågren H, Odelius M.

J Phys Chem B. 2016 Sep 1;120(34):9067-75. doi: 10.1021/acs.jpcb.6b04949. Epub 2016 Aug 16.

PMID:
27494451
13.

Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study.

Roztoczyńska A, Kozłowska J, Lipkowski P, Bartkowiak W.

Phys Chem Chem Phys. 2016 Jan 28;18(4):2417-27. doi: 10.1039/c5cp04153h.

PMID:
26701220
14.

Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations.

List NH, Zaleśny R, Murugan NA, Kongsted J, Bartkowiak W, Ågren H.

J Chem Theory Comput. 2015 Sep 8;11(9):4182-8. doi: 10.1021/acs.jctc.5b00538. Epub 2015 Aug 4.

PMID:
26575913
15.

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement.

Zaleśny R, Góra RW, Luis JM, Bartkowiak W.

Phys Chem Chem Phys. 2015 Sep 14;17(34):21782-6. doi: 10.1039/c5cp02865e. Epub 2015 Aug 6.

PMID:
26247540
16.

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline.

Zaleśny R, Tian G, Hättig C, Bartkowiak W, Ågren H.

J Comput Chem. 2015 Jun 5;36(15):1124-31. doi: 10.1002/jcc.23903. Epub 2015 Mar 31.

PMID:
25828457
17.

Influence of substituent and benzoannulation on photophysical properties of 1-benzoylmethyleneisoquinoline difluoroborates.

Ośmiałowski B, Zakrzewska A, Jędrzejewska B, Grabarz A, Zaleśny R, Bartkowiak W, Kolehmainen E.

J Org Chem. 2015 Feb 20;80(4):2072-80. doi: 10.1021/jo502244j. Epub 2015 Feb 9.

PMID:
25633740
18.

One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.

Matczyszyn K, Olesiak-Banska J, Nakatani K, Yu P, Murugan NA, Zaleśny R, Roztoczyńska A, Bednarska J, Bartkowiak W, Kongsted J, Ågren H, Samoć M.

J Phys Chem B. 2015 Jan 29;119(4):1515-22. doi: 10.1021/jp5071715. Epub 2015 Jan 9.

PMID:
25531561
19.

Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates.

Zaleśny R, Murugan NA, Gel'mukhanov F, Rinkevicius Z, Ośmiałowski B, Bartkowiak W, Ågren H.

J Phys Chem A. 2015 May 28;119(21):5145-52. doi: 10.1021/jp5094417. Epub 2014 Dec 5.

PMID:
25418554
20.

Solvent effect on the vibrational spectrum of Michler's ketone. Experimental and theoretical investigations.

Sowula M, Misiaszek T, Bartkowiak W.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Oct 15;131:678-85. doi: 10.1016/j.saa.2014.04.143. Epub 2014 May 14.

PMID:
24890690

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