Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment
Sitkiewicz, Sebastian P, Matito, Eduard, Luis, Josep M, Zale ny, Robert
Published in Physical chemistry chemical physics : PCCP (15.11.2023)
Published in Physical chemistry chemical physics : PCCP (15.11.2023)
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Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrilsElectronic supplementary information (ESI) available: Description of computational methods: molecular docking, molecular dynamics, Car-Parrinello hybrid QM/MM molecular dynamics, absorption spectra calculations using TD-DFT/MM and CC/MM approaches, free energy calculations using the molecular mechanics/generalized Born surface area approach. Fig. S1 showing the frontier molecular
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Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine perfluorohaloarene complexes
Iglesias-Reguant, Alex, Reis, Heribert, Medved', Miroslav, O mia owski, Borys, Zale ny, Robert, Luis, Josep M
Published in Physical chemistry chemical physics : PCCP (02.08.2023)
Published in Physical chemistry chemical physics : PCCP (02.08.2023)
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One- and two-photon absorption spectra of organoboron complexes: vibronic and environmental effects
Petrusevich, Elizaveta F, Reis, Heribert, O mia owski, Borys, Jacquemin, Denis, Luis, Josep M, Zale ny, Robert
Published in Physical chemistry chemical physics : PCCP (01.05.2024)
Published in Physical chemistry chemical physics : PCCP (01.05.2024)
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First-order hyperpolarizabilities of propellanes: elucidating structure-property relationships
Krajewski, Bartosz, Rajput, Swati Singh, Cho uj, Marta, Wojaczy ska, El bieta, Miniewicz, Andrzej, Alam, Md. Mehboob, Zale ny, Robert
Published in Physical chemistry chemical physics : PCCP (08.06.2022)
Published in Physical chemistry chemical physics : PCCP (08.06.2022)
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Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
Medved', Miroslav, Iglesias-Reguant, Alex, Reis, Heribert, Góra, Robert W, Luis, Josep M, Zale ny, Robert
Published in Physical chemistry chemical physics : PCCP (19.02.2020)
Published in Physical chemistry chemical physics : PCCP (19.02.2020)
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Vibrational nonlinear optical properties of spatially confined weakly bound complexesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04259k
Zale ny, Robert, Cho uj, Marta, Koz owska, Justyna, Bartkowiak, Wojciech, Luis, Josep M
Year of Publication 13.09.2017
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Less is more: on the effect of benzannulation on the solid-state emission of difluoroborates
Knysh, Iryna, Kozakiewicz-Piekarz, Anna, Wojtczak, Andrzej, Pla uk, Damian, Baryshnikov, Glib, Valiev, Rashid, Nasibullin, Rinat, Ågren, Hans, Jacquemin, Denis, O mia owski, Borys, Zale ny, Robert
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (18.11.2021)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (18.11.2021)
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On the physical origins of interaction-induced vibrational (hyper)polarizabilitiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp02500e
Zale ny, Robert, Garcia-Borràs, Marc, Góra, Robert W, Medved', Miroslav, Luis, Josep M
Year of Publication 10.08.2016
Year of Publication 10.08.2016
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On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement
Zale ny, Robert, Góra, Robert W, Luis, Josep M, Bartkowiak, Wojciech
Published in Physical chemistry chemical physics : PCCP (14.09.2015)
Published in Physical chemistry chemical physics : PCCP (14.09.2015)
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Two-photon absorption of the spatially confined LiH molecule
Koz owska, Justyna, Cho uj, Marta, Zale ny, Robert, Bartkowiak, Wojciech
Published in Physical chemistry chemical physics : PCCP (15.03.2017)
Published in Physical chemistry chemical physics : PCCP (15.03.2017)
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Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center
O mia owski, Borys, Petrusevich, Elizaveta F, Nawrot, Katarzyna C, Paszkiewicz, Bart omiej K, Nyk, Marcin, Zielak, Judyta, Jȩdrzejewska, Beata, Luis, Josep M, Jacquemin, Denis, Zale ny, Robert
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (21.05.2021)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (21.05.2021)
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Two-photon absorption of BF2-carrying compounds: insights from theory and experimentElectronic supplementary information (ESI) available. CCDC 1520867 and 1520868. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7cp00063d
Bednarska, Joanna, Zale ny, Robert, Wielgus, Ma gorzata, J drzejewska, Beata, Puttreddy, Rakesh, Rissanen, Kari, Bartkowiak, Wojciech, Ågren, Hans, O mia owski, Borys
Year of Publication 22.02.2017
Year of Publication 22.02.2017
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Promising two-photon probes for in vivo detection of β amyloid depositsElectronic supplementary information (ESI) available: Details of electronic structure calculations. See DOI: 10.1039/c4cc03897e
Murugan, N. Arul, Zale ny, Robert, Kongsted, Jacob, Nordberg, Agneta, Ågren, Hans
Year of Publication 09.09.2014
Year of Publication 09.09.2014
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Computational design of two-photon active organic molecules for infrared responsive materials
Zale ny, Robert, Alam, Md. Mehboob, Day, Paul N, Nguyen, Kiet A, Pachter, Ruth, Lim, Chang-Keun, Prasad, Paras N, Ågren, Hans
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (2020)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (2020)
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Utilizing formation of dye aggregates with aggregation-induced emission characteristics for enhancement of two-photon absorptionElectronic supplementary information (ESI) available: BHCVA synthesis and characterization, experimental details of NLO studies and additional discussions, details of theoretical calculations. See DOI: 10.1039/c7tc05509a
Justyniarski, Adrian, Zar ba, Jan K, Ha czyc, Piotr, Fita, Piotr, Cho uj, Marta, Zale ny, Robert, Samo, Marek
Year of Publication 26.04.2018
Year of Publication 26.04.2018
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