| [123] | E. F. Petrusevich, H. Reis, B. Ośmialowski, D. Jacquemin, J. M. Luis, and R. Zaleśny. One- and two-photon absorption spectra of organoboron complexes: Vibronic and environmental effects. Physical Chemistry Chemical Physics, 00:00--00, 2024. [accepted]. [ DOI ] |
| [122] | S. P. Sitkiewicz, R. R. Ferradas, E. Ramos-Cordoba, R. Zaleśny, E. Matito, and J. M. Luis. Spurious oscillations caused by density functional approximations: Who is to blame, exchange or correlation? Journal of Chemical Theory and Computation, 00:00--00, 2024. [accepted]. [ DOI ] |
| [121] | K. Ahmadzadeh, X. Li, Z. Rinkevicius, P. Norman, and R. Zaleśny. Toward accurate two-photon absorption spectrum simulations: Exploring the landscape beyond the generalized gradient approximation. The Journal of Physical Chemistry Letters, 15:969--974, 2024. IF2022: 5.7 (Q1). [ DOI ] |
| [120] | M. Ślemp, A. Miniewicz, A. Sobolewska, R. Zaleśny, A. L. Sobolewski, and P.-F. Brevet. A tale of a growth: Marangoni bursting phenomenon as viable route for obtaining fibers of organic chromophores. The Journal of Physical Chemistry C, 128:3307--3317, 2024. IF2022: 3.7 (Q2). [ DOI ] |
| [119] | A. Hajda, A. Grelich-Mucha, P. Rybczyński, B. Ośmialowski, R. Zaleśny, and J. Olesiak-Bańska. Bf2-functionalized benzothiazole amyloid markers: Effect of donor substituents on one- and two-photon properties. ACS Applied Bio Materials, 6:5676--5684, 2023. IF2022: 4.7 (Q2). [ DOI ] |
| [118] | S. P. Sitkiewicz, E. Matito, J. M. Luis, and R. Zaleśny. Pitfall in simulations of vibronic td-dft spectra: Diagnosis and assessment. Physical Chemistry Chemical Physics, 25:30193--30197, 2023. IF2022: 3.3 (Q1). [ DOI ] |
| [117] | S. S. Rajput, R. Zaleśny, and M. Md. Alam. Chromophore planarity, -bh bridge effect, and two-photon activity: bi- and ter-phenyl derivatives as a case study. The Journal of Physical Chemistry A, 127:7928--7936, 2023. IF2022: 2.9 (Q2). [ DOI ] |
| [116] | A. Avramopoulos, H. Reis, D. Tzeli, R. Zaleśny, and M. Papadopoulos. Photoswitchable molecular units with tunable non-linear optical activity: A theoretical investigation. Molecules, 28:5646, 2023. IF2022: 4.6 (Q2). [ DOI ] |
| [115] | A. Iglesias-Reguant, H. Reis, M. Medved, B. Ośmialowski, R. Zaleśny, and J. M. Luis. Decoding the infrared spectra changes upon formation of molecular complexes: The case of halogen bonding in pyridine...perfluorohaloarene complexes. Physical Chemistry Chemical Physics, 25:20173--20177, 2023. IF2022: 3.3 (Q1). [ DOI ] |
| [114] | E. F. Petrusevich, M. H. E. Bousquet, B. Ośmialowski, D. Jacquemin, J. M. Luis, and R. Zaleśny. Cost-effective simulations of vibrationally-resolved absorption spectra of fluorophores with machine-learning-based inhomogeneous broadening. Journal of Chemical Theory and Computation, 19:2304--2315, 2023. IF2022: 5.5 (Q1). [ DOI ] |
| [113] | N. A. Murugan and R. Zaleśny. Computational investigations into two-photon fibril imaging using the danir-2c probe. The Journal of Physical Chemistry B, 127:3119--3125, 2023. IF2022: 3.3 (Q3). [ DOI ] |
| [112] | A. Iglesias-Reguant, H. Reis, M. Medved, J. M. Luis, and R. Zaleśny. A new computational tool for interpreting infrared spectra of molecular complexes. Physical Chemistry Chemical Physics, 25:11658--11664, 2023. IF2022: 3.3 (Q1). [ DOI ] |
| [111] | E. F. Petrusevich, M. Glodek, M. A. Antoniak, T. Muziol, D. Plażuk, A. Siomra, M. Nyk, B. Ośmialowski, and R. Zaleśny. Difluoroborate-based bichromophores: Symmetry relaxation and two-photon absorption. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 295:122600, 2023. IF2022: 4.4 (Q1). [ DOI ] |
| [110] | C. Naim, P. Besalu-Sala, R. Zaleśny, J. M. Luis, F. Castet, and E. Matito. Are accelerated and enhanced wave function methods accurate to compute static linear and nonlinear optical properties? Journal of Chemical Theory and Computation, 19:1474--1485, 2023. IF2022: 5.5 (Q1). [ DOI ] |
| [109] | T. Hrivnák, M. Medveď, W. Bartkowiak, and R. Zaleśny. Hyperpolarizabilities of push--pull chromophores in solution: Interplay between electronic and vibrational contributions. Molecules, 27:8738, 2022. IF2022: 4.6 (Q2). [ DOI ] |
| [108] | A. Iglesias-Reguant, J. Zielak-Milewska, T. Misiaszek, R. Zaleśny, J. M. Luis, and B. Ośmialowski. Unveiling halogen-bonding interactions between a pyridine-functionalized fluoroborate dye and perfluorohaloarenes with fluorescence spectroscopy. Journal of Organic Chemistry, 87:15159--15165, 2022. IF2022: 3.6 (Q1). [ DOI ] |
| [107] | K. Kamińska, D. Iwan, A. Iglesias-Reguant, W. Spalek, M. Daszkiewicz, A. Sobolewska, R. Zaleśny, E. Wojaczyńska, and S. Bartkiewicz. Synthesis, spectroscopic and computational studies of photochromic azobenzene derivatives with 2-azabicycloalkane scaffold. Journal of Molecular Liquids, 363:119869, 2022. IF2022: 6.0 (Q1). [ DOI ] |
| [106] | I. Knysh, M. Bin Jassar, B. Ośmialowski, R. Zaleśny, and D. Jacquemin. In silico screening of two-photon absorption properties of a large set of bis-difluoroborate-dyes. ChemPhotoChem, 6:e202200137, 2022. IF2022: 3.7 (Q2) An invited contribution. [ DOI ] |
| [105] | R. Sitkiewicz, S. P. Zaleśny, E. Ramos-Cordoba, J. M. Luis, and E. Matito. How reliable are modern density functional approximations to simulate vibrational spectroscopies? The Journal of Physical Chemistry Letters, 13:5963--5968, 2022. IF2022: 5.7 (Q1). [ DOI ] |
| [104] | B. Krajewski, S. S. Rajput, M. Choluj, E. Wojaczyńska, A. Miniewicz, Md. M. Alam, and R. Zaleśny. First-order hyperpolarizabilities of propellanes: Elucidating structure-property relationships. Physical Chemistry Chemical Physics, 24:13534--13541, 2022. IF2022: 3.3 (Q2) [2022 PCCP HOT Articles]. [ DOI ] |
| [103] | M. Choluj, Md. M. Alam, M. T. P. Beerepoot, S. P. Sitkiewicz, E. Matito, K. Ruud, and R. Zaleśny. Choosing bad versus worse: Predictions of two-photon-absorption strengths based on popular density functional approximations. Journal of Chemical Theory and Computation, 18:1046--1060, 2022. IF2022: 5.5 (Q1). [ DOI ] |
| [102] | M. Choluj, R. Behera, E. F. Petrusevich, W. Bartkowiak, Md. M. Alam, and R. Zaleśny. Much of a muchness: On the origins of two- and three-photon absorption activity of dipolar Y-shaped chromophores. The Journal of Physical Chemistry A, 126:752--759, 2022. IF2022: 2.9 (Q2). [ DOI ] |
| [101] | M. Choluj, J. M. Luis, W. Bartkowiak, and R. Zaleśny. Infrared spectra of hydrogen-bonded molecular complexes under spatial confinement. Frontiers in Chemistry, 9:801426, 2022. IF2022: 5.5 (Q2). [ DOI ] |
| [100] | I. Knysh, A. Kozakiewicz-Piekarz, A. Wojtczak, D. Plażuk, G. Baryshnikov, R. Valiev, R. Nasibullin, H. Ågren, D. Jacquemin, B. Ośmialowski, and R. Zaleśny. Less is more: on the effect of benzannulation on the solid-state emission of difluoroborates. Journal of Materials Chemistry C, 9:15820--15830, 2021. IF2021: 8.067 (Q1). [ DOI ] |
| [99] | B. Ośmialowski, E. F. Petrusevich, K. Nawrot, B. Paszkiewicz, M. Nyk, J. Zielak, B. Jedrzejewska, J. M. Luis, D. Jacquemin, and R. Zaleśny. Tailoring nonlinear absorption of fluorescent dyes by substitution at a boron center. Journal of Materials Chemistry C, 9:6225--6233, 2021. IF2021: 8.067 (Q1). [ DOI ] |
| [98] | T. N. Moshkina, E. V. Nosova, G. N. Lipunova, M. S. Valova, E. F. Petrusevich, R. Zaleśny, B. Ośmialowski, and Valery N. Charushin. Substituted 2-(2-hydroxyphenyl)–3h-quinazolin-4-ones and their difluoroboron complexes: Synthesis and photophysical properties. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 252:119497, 2021. IF2021: 4.831 (Q1). [ DOI ] |
| [97] | E. F. Petrusevich, B. Ośmialowski, R. Zaleśny, and Md. M. Alam Alam. Two-photon absorption activity of BOPHY derivatives: Insights from theory. The Journal of Physical Chemistry A, 125:2581--2587, 2021. IF2021: 2.944 (Q2). [ DOI ] |
| [96] | B. Ośmialowski, E. F. Petrusevich, M. A. Antoniak, I. Grela, M. A. Bin Jassar, M. Nyk, J. M. Luis, B. Jedrzejewska, R. Zaleśny, and D. Jacquemin. Controlling two-photon action cross section by changing a single heteroatom position in fluorescent dyes. The Journal of Physical Chemistry Letters, 11:5920--5925, 2020. IF2020: 6.475 (Q1). [ DOI ] |
| [95] | T. Hrivnák, H. Reis, P. Neogrády, R. Zaleśny, and M. Medved. Accurate nonlinear optical properties of solvated para-nitroaniline predicted by an electrostatic discrete local field approach. The Journal of Physical Chemistry B, 124:10195--10209, 2020. IF2020: 2.991 (Q3). [ DOI ] |
| [94] | N. A. Murugan and R. Zaleśny. Multiscale modeling of two-photon probes for parkinson's diagnostics based on monoamine oxidase b biomarker. Journal of Chemical Information and Modeling, 60:3854–--3863, 2020. IF2020: 4.956 (Q1). [ DOI ] |
| [93] | D. C. Mayer, J. K. Zareba, G. Raudaschl-Sieber, A. Pöthig, M. Choluj, R. Zaleśny, M. Samoć, and R. A. Fischer. Post-synthetic framework contraction enhances the two-photon absorption properties of pillar-layered metal-organic frameworks. Chemistry of Materials, 32:5682--5690, 2020. IF2020: 9.811 (Q1). [ DOI ] |
| [92] | R. Zaleśny, M. Md. Alam, P. N. Day, K. A. Nguyen, R. Pachter, C.-K. Lim, P. N. Prasad, and H. Ågren. Computational design of two-photon active organic molecules for infrared responsive materials. Journal of Materials Chemistry C, 8:9867--9873, 2020. IF2020: 7.393 (Q1). [ DOI ] |
| [91] | T.-A. Tran and R. Zaleśny. Predictions of high-order electric properties of molecules: Can we benefit from machine learning? ACS Omega, 5:5318--5325, 2020. IF2020: 3.512 (Q2). [ DOI ] |
| [90] | C.-K. Lim, M. Maldonado, R. Zaleśny, R. Valiev, H. Ågren, A. S. L. Gomes, J. Jiang, R. Pachter, and P. N. Prasad. Interlayer-sensitized linear and nonlinear photoluminescence of quasi-2d hybrid perovskites using aggregation-induced enhanced emission active organic cation layers. Advanced Functional Materials, page 1909375, 2020. IF2020: 18.808 (Q1). [ DOI ] |
| [89] | T. N. Moshkina, E. V. Nosova, A. E. Kopotilova, G. N. Lipunova, M. S. Valova, L. K. Sadieva, D. S. Kopchuk, P. A. Slepukhin, R. Zaleśny, B. Ośmialowski, and V. N. Charushin. Synthesis and photophysical studies of novel V-shaped 2,3-bis5-aryl-2-thienyl(dibenzo[f,h])quinoxalines. Asian Journal of Organic Chemistry, 9(4):673--681, 2020. IF2020: 3.319 (Q2). [ DOI ] |
| [88] | M. Medved, A. Iglesias, H. Reis, R. Gora, J. M. Luis, and R. Zaleśny. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. halogen-bonded systems. Physical Chemistry Chemical Physics, 22:4225--4234, 2020. IF2020: 3.676 (Q1). [ DOI ] |
| [87] | A. Avramopoulos, R. Zaleśny, H. Reis, and H. Papadopoulos. A computational strategy for the design of photochromic derivatives based on diarylethene and nickel dithiolene with large contrast in non-linear optical properties. The Journal of Physical Chemistry C, 124:4221--4241, 2020. IF2020: 4.126 (Q2). [ DOI ] |
| [86] | R. Zaleśny, M. Medved', S. Sitkiewicz, E. Matito, and J. M. Luis. Can density functional theory be trusted for high-order electric properties? the case of hydrogen-bonded complexes. Journal of Chemical Theory and Computation, 15:3570--3579, 2019. IF2019: 5.011 (Q1). [ DOI ] |
| [85] | R. Zaleśny, N. Szczotka, A. Grabarz, B. Ośmialowski, and D. Jacquemin. Design of two‐photon‐excited fluorescent dyes containing fluoroborylene groups. ChemPhotoChem, 3:719--726, 2019. IF2019: 2.838 (Q3), An invited contribution to a Special Issue on Computational Photochemistry. [ DOI ] |
| [84] | A. Miniewicz, S. Bartkiewicz, E. Wojaczyńska, T. Galica, R. Zaleśny, and R. Jakubas. Second harmonic generation in nonlinear optical crystal formed of propellane-type molecule. Journal of Materials Chemistry C, 7:1255--1262, 2019. IF2019: 7.059 (Q1). [ DOI ] |
| [83] | T. Hrivnák, Š. Budzák, H. Reis, R. Zaleśny, P. Carbonniere, and M. Medved'. Electric properties of hydrated uracil: From micro- to macrohydration. Journal of Molecular Liquids, 275:338--346, 2019. IF2019: 5.065 (Q1). [ DOI ] |
| [82] | N. A. Murugan, R. Zaleśny, and H. Ågren. Unusual binding-site-specific photophysical properties of the benzothiazole-based optical probe in amyloid beta fibrils. Physical Chemistry Chemical Physics, 20:20334--20339, 2018. IF2018: 3.567 (Q1). [ DOI ] |
| [81] | R. Zaleśny, M. Medved', R. W. Góra, H. Reis, and J. M. Luis. Partitioning of interaction-induced nonlinear optical properties of molecular complexes. i. hydrogen-bonded systems. Physical Chemistry Chemical Physics, 20:19841--19849, 2018. IF2018: 3.567 (Q1) [2018 PCCP HOT Articles]. [ DOI ] |
| [80] | M. T. P. Beerepoot, Md. M. Alam, J. Bednarska, W. Bartkowiak, K. Ruud, and R. Zaleśny. Benchmarking the performance of exchange-correlation functionals for predicting two-photon absorption strengths. Journal of Chemical Theory and Computation, 14:3677--3685, 2018. IF2018: 5.313 (Q1). [ DOI ] |
| [79] | H. Reis , D. Lauvergnat, J. M. Luis, and R. Zaleśny. Vibrational linear and nonlinear optical properties: Theory, methods, and application. In Frontiers of Quantum Chemistry, pages 401--429. Springer Nature Singapore Pte Ltd., 2018. [ DOI ] |
| [78] | A. Justyniarski, J. K. Zareba, P. Hańczyc, P. Fita, M. Choluj, R. Zaleśny, and M. Samoć. Utilizing formation of dye aggregates with aggregation-induced emission characteristics for enhancement of two-photon absorption. Journal of Materials Chemistry C, 6:4384--4388, 2018. IF2018: 6.641 (Q1). [ DOI ] |
| [77] | J. Bednarska , R. Zaleśny, W. Bartkowiak, B. Ośmialowski, M. Medved', and D. Jacquemin. Quantifying the performances of dft for predicting vibrationally resolved optical spectra: Asymmetric fluoroborate dyes as working examples. Journal of Chemical Theory and Computation, 13:4347--4356, 2017. IF2017: 5.399 (Q1). [ DOI ] |
| [76] | J. Bednarska , R. Zaleśny, G. Tian, N. A. Murugan, H. Ågren, and W. Bartkowiak. Nonempirical simulations of inhomogeneous broadening of electronic transitions in solution: Predicting band shapes in one- and two-photon absorption spectra of chalcones. Molecules, 22:1643, 2017. IF2017: 3.098 (Q2). [ DOI ] |
| [75] | R. Zaleśny, M. Choluj, J. Kozlowska, W. Bartkowiak, and J. M. Luis. Vibrational nonlinear optical properties of spatially confined weakly bound complexes. Physical Chemistry Chemical Physics, 19:24276--24283, 2017. IF2017: 3.906 (Q1). [ DOI ] |
| [74] | J. Kozlowska , M. Choluj, R. Zaleśny, and W. Bartkowiak . Two-photon absorption of the spatially confined lih molecule. Physical Chemistry Chemical Physics, 19:7568--7575, 2017. IF2017: 3.906 (Q1). [ DOI ] |
| [73] | J. Bednarska , R. Zaleśny , M. Wielgus, B. Jedrzejewska, R. Puttreddy, K. Rissanen, W. Bartkowiak, H. Ågren , and B. Ośmialowski . Two-photon absorption of bf2-carrying compounds: insights from theory and experiment. Physical Chemistry Chemical Physics, 19:5705--5708, 2017. IF2017: 3.906 (Q1). [ DOI ] |
| [72] | A. M. Grabarz, B. Jedrzejewska, A. Zakrzewska, R. Zaleśny, A. D. Laurent, D. Jacquemin , and B. Ośmialowski . Photophysical properties of phenacylphenantridine difluoroboranyls: Effect of substituent and double benzannulation. The Journal of Organic Chemistry, 82:1529--1537, 2017. IF2017: 4.805 (Q1). [ DOI ] |
| [71] | J. Bednarska , R. Zaleśny, N. A. Murugan, W. Bartkowiak, H. Ågren, and M. Odelius. Elucidating the mechanism of Zn2+ sensing by a bipyridine probe based on two-photon absorption. Journal of Physical Chemistry B, 120:9067--9075, 2016. IF2016: 3.177 (Q2). [ DOI ] |
| [70] | B. Jędrzejewska , B. Ośmiałowski, and R. Zaleśny. Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push-pull styryl-benzimidazole dyes. Photochemical & Photobiological Sciences, 15:117--128, 2016. IF2016: 2.344 (Q3). [ DOI ] |
| [69] | R. Zaleśny , M. Garcia-Borrás, R. Góra, M. Medveď, and J. M. Luis. On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Physical Chemistry Chemical Physics, 18:22467--22477, 2016. IF2016: 4.123 (Q1). [ DOI ] |
| [68] | R. Zaleśny , N. A. Murugan, G. Tian, M. Medveď, and H. Agren. First-principles simulations of one- and two-photon absorption band shapes of the bis(bf2) core complex. Journal of Physical Chemistry B, 120:2323--2332, 2016. IF2016: 3.177 (Q2). [ DOI ] |
| [67] | R. Zaleśny , R. Góra, J. M. Luis, and W. Bartkowiak . On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement. Physical Chemistry Chemical Physics, 17:21782--21786, 2015. IF2015: 4.449 (Q1). [ DOI ] |
| [66] | R. Zaleśny , A. Baranowska-Łączkowska , M. Medveď, and J. M. Luis. Comparison of property-oriented basis sets for the computation of electronic and nuclear relaxation hyperpolarizabilities. Journal of Chemical Theory and Computation, 11:4119--4128, 2015. IF2015: 5.301 (Q1). [ DOI ] |
| [65] | R. Zaleśny , N. A. Murugan, F. Gel'mukhanov, Z. Rinkevicius, B. Ośmiałowski, W. Bartkowiak, and H. Agren . Toward fully nonempirical simulations of optical band shapes of molecules in solution: A case study of heterocyclic ketoimine difluoroborates. The Journal of Physical Chemistry A, 119:5145--5152, 2015. IF2015: 2.883 (Q2), Jacopo Tomasi Festschrift. [ DOI ] |
| [64] | N. H. List, R. Zaleśny, N. A. Murugan, J. Kongsted , W. Bartkowiak, and H. Ågren . Relation between nonlinear optical properties of push-pull molecules and metric of charge transfer excitations. Journal of Chemical Theory and Computation, 11:4182--4188, 2015. IF2015: 5.301 (Q1). [ DOI ] |
| [63] | B. Ośmiałowski , A. Zakrzewska, B. Jędrzejewska, A. Grabarz, R. Zaleśny, W. Bartkowiak, and E. Kolehmainen. Influence of substituent and benzoannulation on photophysical properties of 1-benzoylmethyleneisoquinoline difluoroborates. Journal of Organic Chemistry, 80(4):2072--2080, 2015. IF2015: 4.785 (Q1). [ DOI ] |
| [62] | K. Matczyszyn , J. Olesiak-Banska, K. Nakatani, P. Yu, N.A. Murugan, R. Zaleśny, A. Roztoczyńska, J. Bednarska, W. Bartkowiak, J. Kongsted, H. Ågren, and M. Samoc. One- and two-photon absorption of a spiropyran - merocyanine system: Experimental and theoretical studies. Journal of Physical Chemistry B, 119(4):1515--1522, 2015. IF2015: 3.187 (Q2). [ DOI ] |
| [61] | R. Zaleśny , G. Tian, C. Hättig, W. Bartkowiak, and H. Ågren . Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline. Journal of Computational Chemistry, 36:1124--1131, 2015. IF2015: 3.648 (Q2). [ DOI ] |
| [60] | N. A. Murugan , R. Zaleśny, J. Kongsted, A. Nordberg, and H. Ågren. Promising two-photon probes for in vivo detection of β amyloid deposits. Chemical Communications, 50:11694--11697, 2014. IF2014: 6.834 (Q1). [ DOI ] |
| [59] | M.G. Vivas , D.L. Silva, J. Malinge, M. Boujtita, R. Zaleśny, W. Bartkowiak, H. Ågren, S. Canuto, L. De Boni, E. Ishow, and C.R. Mendonca . Molecular structure - optical property relationships for a series of non-centrosymmetric two-photon absorbing push-pull triarylamine molecules. Scientific Reports, 4, 2014. IF2014: 5.578 (Q1). [ DOI ] |
| [58] | R. Zaleśny . Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes. Chemical Physics Letters, 595-596:109--112, 2014. IF2014: 1.897 (Q2). [ DOI ] |
| [57] | N.A. Murugan , R. Zaleśny, J. Kongsted, and H. Ågren. Chelation-induced quenching of two-photon absorption of azacrown ether substituted distyryl benzene for metal ion sensing. Journal of Chemical Theory and Computation, 10(2):778--788, 2014. IF2014: 5.498 (Q1). [ DOI ] |
| [56] | J. Kozłowska, R. Zaleśny, and W. Bartkowiak . On the nonlinear electrical properties of molecules in confined spaces - from cylindrical harmonic potential to carbon nanotube cages. Chemical Physics, 428:19--28, 2014. IF2014: 1.652 (Q3). [ DOI ] |
| [55] | M. Wielgus, R. Zaleśny, N.A. Murugan, J. Kongsted, H. Ågren, M. Samoc, and W. Bartkowiak . Two-photon solvatochromism ii: Experimental and theoretical study of solvent effects on the two-photon absorption spectrum of Reichardt's dye. ChemPhysChem, 14(16):3731--3739, 2013. IF2013: 3.360 (Q1). [ DOI ] |
| [54] | J. Olesiak-Banska , K. Matczyszyn, R. Zaleśny , N.A. Murugan, J. Kongsted, H. Ågren, W. Bartkowiak, and M. Samoc. Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: A combined experimental and quantum-chemical study. Journal of Physical Chemistry B, 117(40):12013--12019, 2013. IF2013: 3.377 (Q2). [ DOI ] |
| [53] | J. Bednarska, A. Roztoczyńska, W. Bartkowiak, and R. Zaleśny . Comparative assessment of density functionals for excited-state dipole moments. Chemical Physics Letters, 584:58--62, 2013. IF2013: 1.991 (Q3). [ DOI ] |
| [52] | A. Zakrzewska, R. Zaleśny , E. Kolehmainen, B. Ośmiałowski , B. Jędrzejewska, H. Ågren, and M. Pietrzak. Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study. Dyes and Pigments, 99(3):957--965, 2013. IF2013: 3.468 (Q1). [ DOI ] |
| [51] | R. Zaleśny, R.W. Góra , J. Kozłowska, J.M. Luis, H. Ågren, and W. Bartkowiak . Resonant and nonresonant hyperpolarizabilities of spatially confined molecules: A case study of cyanoacetylene. Journal of Chemical Theory and Computation, 9(8):3463--3472, 2013. IF2013: 5.310 (Q1). [ DOI ] |
| [50] | I.W. Bulik, R. Zaleśny , W. Bartkowiak, J.M. Luis , B. Kirtman, G.E. Scuseria, A. Avramopoulos, H. Reis, and M.G. Papadopoulos. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. Journal of Computational Chemistry, 34(20):1775--1784, 2013. IF2013: 3.601 (Q1). [ DOI ] |
| [49] | M.G. Vivas , D.L. Silva, L. De Boni, Y. Bretonniere, C. Andraud, F. Laibe-Darbour, J.-C. Mulatier, R. Zaleśny, W. Bartkowiak, S. Canuto, and C.R. Mendonca . Revealing the electronic and molecular structure of randomly oriented molecules by polarized two-photon spectroscopy. Journal of Physical Chemistry Letters, 4(10):1753--1759, 2013. IF2013: 6.687 (Q1). [ DOI ] |
| [48] | W. Zierkiewicz , R. Zaleśny, and P. Hobza. On the nature of unusual intensity changes in the infrared spectra of the enflurane-acetone complexes. Physical Chemistry Chemical Physics, 15(16):6001--6007, 2013. IF2013: 4.198 (Q1). [ DOI ] |
| [47] | S.P. Sitkiewicz, M.M. Mikołajczyk , P. Toman, R. Zaleśny, and W. Bartkowiak. Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2'-bithiophene dimer. Chemical Physics Letters, 566:67--70, 2013. IF2013: 1.991 (Q3). [ DOI ] |
| [46] | K. Łączkowski, Z. Czyżnikowska, R. Zaleśny, and A. Baranowska-Łączkowska . The b-h-b bridging interaction in b-substituted oxazaborolidine-borane complexes: a theoretical study. Structural Chemistry, 24:1485--1492, 2013. IF2013: 1.900 (Q2). [ DOI ] |
| [45] | A. Baranowska-Łączkowska , W. Bartkowiak, R.W. Góra, F. Pawłowski, and R. Zaleśny . On the performance of long-range-corrected density functional theory and reduced-size polarized lpol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules. Journal of Computational Chemistry, 34(10):819--826, 2013. IF2013: 3.601 (Q1). [ DOI ] |
| [44] | A. Baranowska-Łączkowska , B. Fernandez, and R. Zaleśny. New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes. Journal of Computational Chemistry, 34(4):275--283, 2013. IF2013: 3.601 (Q1). [ DOI ] |
| [43] | Z. Czyżnikowska , R.W. Góra, R. Zaleśny, W. Bartkowiak, A. Baranowska-Łączkowska, and J. Leszczynski. The effect of intermolecular interactions on the electric dipole polarizabilities of nucleic acid base complexes. Chemical Physics Letters, 555:230--234, 2013. IF2013: 1.991 (Q3). [ DOI ] |
| [42] | M.G. Vivas , D.L. Silva, L. De Boni, Y. Bretonniere, C. Andraud, F. Laibe-Darbour, J.-C. Mulatier, R. Zaleśny, W. Bartkowiak, S. Canuto, and C.R. Mendonca . Experimental and theoretical study on the one-and two-photon absorption properties of novel organic molecules based on phenylacetylene and azoaromatic moieties. Journal of Physical Chemistry B, 116(50):14677--14688, 2012. IF2012: 3.607 (Q2). [ DOI ] |
| [41] | R. Zaleśny, I.W. Bulik, M. Mikołajczyk, W. Bartkowiak, J.M. Luis, B. Kirtman, A. Avramopoulos, and M.G. Papadopoulos. Critical assessment of density functional theory for computing vibrational (hyper)polarizabilities. AIP Conference Proceedings, 1504:655--658, 2012. [ DOI ] |
| [40] | R.W. Góra, R. Zaleśny, J. Kozłowska, P. Naciążek, A. Roztoczyńska, K. Strasburger , and W. Bartkowiak . Electric dipole (hyper)polarizabilities of spatially confined lih molecule. Journal of Chemical Physics, 137(9), 2012. IF2012: 3.164 (Q1). [ DOI ] |
| [39] | M.M. Mikołajczyk , Z. Czyżnikowska, P. Czeleń, U. Bielecka, R. Zaleśny, P. Toman, and W. Bartkowiak. Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine. Chemical Physics Letters, 537:94--100, 2012. IF2012: 2.145 (Q2). [ DOI ] |
| [38] | B. Skwara, R.W. Góra , R. Zaleśny, P. Lipkowski, W. Bartkowiak, H. Reis, M.G. Papadopoulos , J.M. Luis, and B. Kirtman . Electronic structure, bonding, spectra, and linear and nonlinear electric properties of ti@c 28. Journal of Physical Chemistry A, 115(37):10370--10381, 2011. IF2011: 2.946 (Q2). [ DOI ] |
| [37] | M.M. Mikołajczyk, R. Zaleśny, Z. Czyżnikowska, P. Toman, J. Leszczynski, and W. Bartkowiak . Long-range corrected dft calculations of charge-transfer integrals in model metal-free phthalocyanine complexes. Journal of Molecular Modeling, 17(9):2143--2149, 2011. IF2011: 1.797 (Q2). [ DOI ] |
| [36] | M.G. Vivas, D.L. Silva, L.D. Boni, R. Zaleśny, W. Bartkowiak, and C.R. Mendonca . Two-photon absorption spectra of carotenoids compounds. Journal of Applied Physics, 109(10), 2011. IF2011: 2.168 (Q2). [ DOI ] |
| [35] | R.W. Góra , R. Zaleśny, A. Zawada, W. Bartkowiak, B. Skwara, M.G. Papadopoulos, and D.L. Silva. Large changes of static electric properties induced by hydrogen bonding: An ab initio study of linear hcn oligomers. Journal of Physical Chemistry A, 115(18):4691--4700, 2011. IF2011: 2.946 (Q2). [ DOI ] |
| [34] | H. Reis , O. Loboda, A. Avramopoulos, M.G. Papadopoulos , B. Kirtman , J.M. Luis , and R. Zaleśny. Electronic and vibrational linear and nonlinear polarizabilities of li@c60 and [li@c60]+. Journal of Computational Chemistry, 32(5):908--914, 2011. IF2011: 4.583 (Q1). [ DOI ] |
| [33] | R. Zaleśny , I.W. Bulik, W. Bartkowiak, J.M. Luis, A. Avramopoulos, M.G. Papadopoulos, and P. Krawczyk. Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene. Journal of Chemical Physics, 133(24), 2010. IF2010: 2.921 (Q1). [ DOI ] |
| [32] | Z. Czyżnikowska , R. Zaleśny, and M.G. Papadopoulos. Nucleic acid base complexes: Elucidation of the physical origins of their stability. In Practical aspects of computational chemistry: Methods, concepts and applications, pages 387--397. Springer Netherlands, 2010. [ DOI ] |
| [31] | Z. Czyżnikowska , R. W. Góra, R. Zaleśny, P. Lipkowski, K.N. Jarzembska, P.M. Dominiak, and J. Leszczynski. Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs. Journal of Physical Chemistry B, 114(29):9629--9644, 2010. IF2010: 3.603 (Q2). [ DOI ] |
| [30] | M.G. Vivas, D.L. Silva, L. Misoguti, R. Zaleśny, W. Bartkowiak, and C.R. Mendonca . Degenerate two-photon absorption in all-trans retinal: Nonlinear spectrum and theoretical calculations. Journal of Physical Chemistry A, 114(10):3466--3470, 2010. IF2010: 2.732 (Q2). [ DOI ] |
| [29] | R. Zaleśny , O. Loboda , K. Iliopoulos, G. Chatzikyriakos, S. Couris , G. Rotas, N. Tagmatarchis , A. Avramopoulos, and M.G. Papadopoulos . Linear and nonlinear optical properties of triphenylamine-functionalized c60: Insights from theory and experiment. Physical Chemistry Chemical Physics, 12(2):373--381, 2010. IF2010: 3.454 (Q1). [ DOI ] |
| [28] | Z. Czyżnikowska, R. Zaleśny, and M.G. Papadopoulos. On the role of electrostatic interactions in stabilization of oxidizad nucleic acid base complexes. AIP Conference Proceedings, 1148:301--304, 2009. [ DOI ] |
| [27] | Z. Czyżnikowska, J. Kurzawa, R. Zaleśny, P. Lipkowski, and W. Bartkowiak . Reinvestigation of electronic structure and electric properties of large betaine molecules: A combined long-range-corrected dft and coupled-cluster study. Chemical Physics Letters, 480(1-3):37--40, 2009. IF2009: 2.291 (Q2). [ DOI ] |
| [26] | E. Piovesan, D.L. Silva, L. De Boni, F.E.G. Guimaraes, L. Misoguti, R. Zaleśny, W. Bartkowiak, and C.R. Mendonca . Two-photon absorption of perylene derivatives: Interpreting the spectral structure. Chemical Physics Letters, 479(1-3):52--55, 2009. IF2009: 2.291 (Q2). [ DOI ] |
| [25] | R. Zaleśny , G. Wójcik, I. Mossakowska, W. Bartkowiak, A. Avramopoulos, and M.G. Papadopoulos. Static electronic and vibrational first hyperpolarizability of meta-dinitrobenzene as studied by quantum chemical calculations. Journal of Molecular Structure: THEOCHEM, 907(1-3):46--50, 2009. IF2009: 1.216 (Q3). [ DOI ] |
| [24] | R. Zaleśny, P. Krawczyk, W. Bartkowiak, and M.G. Papadopoulos. Electronic and vibrational contributions to hyperpolarizabilities of medium-size organic molecules. AIP Conference Proceedings, 1108:227--230, 2009. [ DOI ] |
| [23] | O. Loboda, R. Zaleśny, A. Avramopoulos, M.G. Papadopoulos, and E. Artacho. Linear-scaling calculations of linear and nonlinear optical properties of [60]fullerene derivatives. AIP Conference Proceedings, 1108:198--204, 2009. [ DOI ] |
| [22] | O. Loboda, R. Zaleśny, A. Avramopoulos, J.-M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis, and M.G. Papadopoulos . Linear and nonlinear optical properties of [60]fullerene derivatives. Journal of Physical Chemistry A, 113(6):1159--1170, 2009. IF2009: 2.899 (Q2). [ DOI ] |
| [21] | Z. Czyżnikowska and R. Zaleśny . Theoretical insights into the nature of intermolecular interactions in cytosine dimer. Biophysical Chemistry, 139(2-3):137--143, 2009. IF2009: 2.276 (Q2). [ DOI ] |
| [20] | P. Krawczyk, A. Kaczmarek , R. Zaleśny, K. Matczyszyn, W. Bartkowiak, M. Ziółkowski, and P. Cysewski. Linear and nonlinear optical properties of azobenzene derivatives. Journal of Molecular Modeling, 15(6):581--590, 2009. IF2009: 2.336 (Q1). [ DOI ] |
| [19] | Z. Czyżnikowska , P. Lipkowski, R.W. Góra, R. Zaleśny, and A.C. Cheng. On the nature of intermolecular interactions in nucleic acid base-amino acid side-chain complexes. Journal of Physical Chemistry B, 113(33):11511--11520, 2009. IF2009: 3.471 (Q2). [ DOI ] |
| [18] | Z. Czyżnikowska, R. Zaleśny, and P. Cysewski . Quantum chemical study of the nature of stacking interactions of 2-oxo-adenine with native b-dna purines. Polish Journal of Chemistry, 82(12):2269--2279, 2008. IF2008: 0.518 (Q4). |
| [17] | R. Zaleśny , M.G. Papadopoulos, W. Bartkowiak, and A. Kaczmarek. On the electron correlation effects on electronic and vibrational hyperpolarizability of merocyanine dyes. Journal of Chemical Physics, 129(13), 2008. IF2008: 3.149 (Q1). [ DOI ] |
| [16] | P. Cysewski , Z. Czyżnikowska, R. Zaleśny, and P. Czeleń. The post-scf quantum chemistry characteristics of the guanine-guanine stacking b-dna. Physical Chemistry Chemical Physics, 10(19):2665--2672, 2008. IF2008: 4.064 (Q1). [ DOI ] |
| [15] | Z. Czyżnikowska , R. Zaleśny, M. Ziółkowski, R.W. Gora, and P. Cysewski. The nature of interactions in uracil dimer: An ab initio study. Chemical Physics Letters, 450(1-3):132--137, 2007. IF2007: 2.207 (Q2). [ DOI ] |
| [14] | A. Kaczmarek , R. Zaleśny, and W. Bartkowiak. On the influence of confinement effects on electric properties: An ab initio study. Chemical Physics Letters, 449(4-6):314--318, 2007. IF2007: 2.207 (Q2). [ DOI ] |
| [13] | R. Zaleśny , W. Bartkowiak, P. Toman, and J. Leszczynski. Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model. Chemical Physics, 337(1-3):77--80, 2007. IF2007: 1.805 (Q2). [ DOI ] |
| [12] | R. Zaleśny , K. Matczyszyn, A. Kaczmarek, W. Bartkowiak, and P. Cysewski. Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution. Journal of Molecular Modeling, 13(6-7):785--791, 2007. IF2007: 1.669 (Q1). [ DOI ] |
| [11] | W. Bartkowiak and R. Zaleśny. Sos methods in calculations of electronic nlo properties. In M. G. Papadopoulos, A. J. Sadlej, and J. Leszczynski, editors, Non-linear optical properties of matter, volume 1 of Challenges and advances in computational chemistry and physics, pages 129--150. Springer Netherlands, 2006. [ DOI ] |
| [10] | P. Toman, W. Bartkowiak, S. Nespurek, J. Sworakowski , and R. Zaleśny. Quantum-chemical insight into the design of molecular optoelectrical switch. Chemical Physics, 316(1-3):267--278, 2005. IF2005: 1.934 (Q2). [ DOI ] |
| [9] | R. Zaleśny and W. Bartkowiak. Performance of the reduced-size polarized z3polx basis set in calculations of vibrational polarizabilities, infrared, and raman intensities: Application to formaldehyde molecule. International Journal of Quantum Chemistry, 104(5):660--666, 2005. IF2005: 1.192 (Q2). [ DOI ] |
| [8] | W. Bartkowiak , W. Niewodniczański, T. Misiaszek, and R. Zaleśny. First-order hyperpolarizability of pyridinium n-phenolate betaine dye: Ab initio study. Chemical Physics Letters, 411(1-3):8--13, 2005. IF2005: 2.438 (Q2). [ DOI ] |
| [7] | R. Zaleśny, A.J. Sadlej , and J. Leszczynski. Size-nonextensive contributions in singles-only ci. Structural Chemistry, 15(5):379--384, 2004. IF2004: 0.833 (Q3). [ DOI ] |
| [6] | R. Zaleśny , W. Bartkowiak, and J. Leszczynski. Theoretical study of the two-photon absorption in photochromic fulgides. Journal of Luminescence, 105(2-4):111--116, 2003. IF2003: 1.314 (Q2). [ DOI ] |
| [5] | R. Zaleśny, W. Bartkowiak, and B. Champagne . Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of lih. Chemical Physics Letters, 380(5-6):549--555, 2003. IF2003: 2.438 (Q1). [ DOI ] |
| [4] | W. Bartkowiak , R. Zaleśny , and J. Leszczynski. Relation between bond-length alternation and two-photon absorption of a push-pull conjugated molecules: A quantum-chemical study. Chemical Physics, 287(1-2):103--112, 2003. IF2003: 2.070 (Q2). [ DOI ] |
| [3] | W. Bartkowiak , R. Zaleśny, M. Kowal, and J. Leszczynski. The influence of the solute/solvent interactions on the first-order hyperpolarizability in urea molecule. a quantum chemical study. Chemical Physics Letters, 362(3-4):224--228, 2002. IF2002: 2.526 (Q1). [ DOI ] |
| [2] | R. Zaleśny, W. Bartkowiak , S. Styrcz, and J. Leszczynski. Solvent effects on conformationally induced enhancement of the two-photon absorption cross section of a pyridinium-n-phenolate betaine dye. a quantum chemical study. Journal of Physical Chemistry A, 106(16):4032--4037, 2002. IF2002: 2.765 (Q1). [ DOI ] |
| [1] | W. Bartkowiak , R. Zaleśny, W. Niewodniczański, and J. Leszczynski. Quantum chemical calculations of the first- and second-order hyperpolarizabilities of molecules in solutions. Journal of Physical Chemistry A, 105(47):10702--10710, 2001. IF2001: 2.630 (Q1). [ DOI ] |