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Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene.

The Journal of chemical physics

Palmer MH, Ridley T, Vrønning Hoffmann S, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson KA.
PMID: 27036443
J Chem Phys. 2016 Mar 28;144(12):124302. doi: 10.1063/1.4944078.

New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on...

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Palmer MH, Ridley T, Vrønning Hoffmann S, et al. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. J Chem Phys. 2016;144(12):124302doi: 10.1063/1.4944078.
Palmer, M. H., Ridley, T., Vrønning Hoffmann, S., Jones, N. C., Coreno, M., de Simone, M., Grazioli, C., Zhang, T., Biczysko, M., Baiardi, A., & Peterson, K. A. (2016). Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. The Journal of chemical physics, 144(12), 124302. https://doi.org/10.1063/1.4944078
Palmer, Michael H, et al. "Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene." The Journal of chemical physics vol. 144,12 (2016): 124302. doi: https://doi.org/10.1063/1.4944078
Palmer MH, Ridley T, Vrønning Hoffmann S, Jones NC, Coreno M, de Simone M, Grazioli C, Zhang T, Biczysko M, Baiardi A, Peterson KA. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. J Chem Phys. 2016 Mar 28;144(12):124302. doi: 10.1063/1.4944078. PMID: 27036443.
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Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).

Physical chemistry chemical physics : PCCP

Barone V, Bellina F, Biczysko M, Bloino J, Fornaro T, Latouche C, Lessi M, Marianetti G, Minei P, Panattoni A, Pucci A.
PMID: 26395207
Phys Chem Chem Phys. 2015 Oct 28;17(40):26710-23. doi: 10.1039/c5cp03047a.

The possibilities offered by organic fluorophores in the preparation of advanced plastic materials have been increased by designing novel alkynylimidazole dyes, featuring different push and pull groups. This new family of fluorescent dyes was synthesized by means of a...

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Barone V, Bellina F, Biczysko M, et al. Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Phys Chem Chem Phys. 2015;17(40):26710-23doi: 10.1039/c5cp03047a.
Barone, V., Bellina, F., Biczysko, M., Bloino, J., Fornaro, T., Latouche, C., Lessi, M., Marianetti, G., Minei, P., Panattoni, A., & Pucci, A. (2015). Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Physical chemistry chemical physics : PCCP, 17(40), 26710-23. https://doi.org/10.1039/c5cp03047a
Barone, Vincenzo, et al. "Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)." Physical chemistry chemical physics : PCCP vol. 17,40 (2015): 26710-23. doi: https://doi.org/10.1039/c5cp03047a
Barone V, Bellina F, Biczysko M, Bloino J, Fornaro T, Latouche C, Lessi M, Marianetti G, Minei P, Panattoni A, Pucci A. Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Phys Chem Chem Phys. 2015 Oct 28;17(40):26710-23. doi: 10.1039/c5cp03047a. PMID: 26395207; PMCID: PMC5892707.
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Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2.

The Journal of chemical physics

Poveda LA, Biczysko M, Varandas AJ.
PMID: 19655869
J Chem Phys. 2009 Jul 28;131(4):044309. doi: 10.1063/1.3176512.

A global single-sheeted double many-body expansion potential energy surface is reported for the ground electronic state of N(2)H(2). Starting from an approximate cluster expansion of the molecular potential that utilizes previously reported functions of the same family for the...

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Poveda LA, Biczysko M, Varandas AJ. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2. J Chem Phys. 2009;131(4):044309doi: 10.1063/1.3176512.
Poveda, L. A., Biczysko, M., & Varandas, A. J. (2009). Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2. The Journal of chemical physics, 131(4), 044309. https://doi.org/10.1063/1.3176512
Poveda, L A, et al. "Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2." The Journal of chemical physics vol. 131,4 (2009): 044309. doi: https://doi.org/10.1063/1.3176512
Poveda LA, Biczysko M, Varandas AJ. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2. J Chem Phys. 2009 Jul 28;131(4):044309. doi: 10.1063/1.3176512. PMID: 19655869.
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Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case.

The Journal of chemical physics

Bloino J, Biczysko M, Crescenzi O, Barone V.
PMID: 18601315
J Chem Phys. 2008 Jun 28;128(24):244105. doi: 10.1063/1.2943140.

A new general and effective procedure to compute Franck-Condon spectra from first principles is exploited to elucidate the subtle features of the vibrationally resolved optical spectra of anisole. Methods based on the density functional theory and its time-dependent extension...

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Bloino J, Biczysko M, Crescenzi O, et al. Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. J Chem Phys. 2008;128(24):244105doi: 10.1063/1.2943140.
Bloino, J., Biczysko, M., Crescenzi, O., & Barone, V. (2008). Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. The Journal of chemical physics, 128(24), 244105. https://doi.org/10.1063/1.2943140
Bloino, Julien, et al. "Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case." The Journal of chemical physics vol. 128,24 (2008): 244105. doi: https://doi.org/10.1063/1.2943140
Bloino J, Biczysko M, Crescenzi O, Barone V. Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. J Chem Phys. 2008 Jun 28;128(24):244105. doi: 10.1063/1.2943140. PMID: 18601315.
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Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches.

The journal of physical chemistry. B

Pavone M, Biczysko M, Rega N, Barone V.
PMID: 20715877
J Phys Chem B. 2010 Sep 09;114(35):11509-14. doi: 10.1021/jp102232c.

Application of a new integrated computational approach for two widely used nitroxide spin probes allows to show unequivocally that proper account of stereoelectronic, environmental, and dynamical effects leads to magnetic properties in quantitative agreement with experimental results without the...

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Pavone M, Biczysko M, Rega N, et al. Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches. J Phys Chem B. 2010;114(35):11509-14doi: 10.1021/jp102232c.
Pavone, M., Biczysko, M., Rega, N., & Barone, V. (2010). Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches. The journal of physical chemistry. B, 114(35), 11509-14. https://doi.org/10.1021/jp102232c
Pavone, Michele, et al. "Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches." The journal of physical chemistry. B vol. 114,35 (2010): 11509-14. doi: https://doi.org/10.1021/jp102232c
Pavone M, Biczysko M, Rega N, Barone V. Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches. J Phys Chem B. 2010 Sep 09;114(35):11509-14. doi: 10.1021/jp102232c. PMID: 20715877.
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Absorption-emission symmetry breaking and the different origins of vibrational structures of the .

The Journal of chemical physics

Rätsep M, Linnanto JM, Muru R, Biczysko M, Reimers JR, Freiberg A.
PMID: 31675888
J Chem Phys. 2019 Oct 28;151(16):165102. doi: 10.1063/1.5116265.

The vibrational structure of the optical absorption and fluorescence spectra of the two lowest-energy singlet electronic states (Q

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Rätsep M, Linnanto JM, Muru R, et al. Absorption-emission symmetry breaking and the different origins of vibrational structures of the . J Chem Phys. 2019;151(16):165102doi: 10.1063/1.5116265.
Rätsep, M., Linnanto, J. M., Muru, R., Biczysko, M., Reimers, J. R., & Freiberg, A. (2019). Absorption-emission symmetry breaking and the different origins of vibrational structures of the . The Journal of chemical physics, 151(16), 165102. https://doi.org/10.1063/1.5116265
Rätsep, Margus, et al. "Absorption-emission symmetry breaking and the different origins of vibrational structures of the ." The Journal of chemical physics vol. 151,16 (2019): 165102. doi: https://doi.org/10.1063/1.5116265
Rätsep M, Linnanto JM, Muru R, Biczysko M, Reimers JR, Freiberg A. Absorption-emission symmetry breaking and the different origins of vibrational structures of the . J Chem Phys. 2019 Oct 28;151(16):165102. doi: 10.1063/1.5116265. PMID: 31675888.
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A radical approach to radicals.

Acta crystallographica. Section D, Structural biology

Liu Y, Biczysko M, Moriarty NW.
PMID: 34981760
Acta Crystallogr D Struct Biol. 2022 Jan 01;78:43-51. doi: 10.1107/S2059798321010809. Epub 2022 Jan 01.

Nitroxide radicals are characterized by a long-lived spin-unpaired electronic ground state and are strongly sensitive to their chemical surroundings. Combined with electron paramagnetic resonance spectroscopy, these electronic features have led to the widespread application of nitroxide derivatives as spin...

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Liu Y, Biczysko M, Moriarty NW. A radical approach to radicals. Acta Crystallogr D Struct Biol. 2022;78:43-51doi: 10.1107/S2059798321010809.
Liu, Y., Biczysko, M., & Moriarty, N. W. (2022). A radical approach to radicals. Acta crystallographica. Section D, Structural biology, 7843-51. https://doi.org/10.1107/S2059798321010809
Liu, Youjia, et al. "A radical approach to radicals." Acta crystallographica. Section D, Structural biology vol. 78 (2022): 43-51. doi: https://doi.org/10.1107/S2059798321010809
Liu Y, Biczysko M, Moriarty NW. A radical approach to radicals. Acta Crystallogr D Struct Biol. 2022 Jan 01;78:43-51. doi: 10.1107/S2059798321010809. Epub 2022 Jan 01. PMID: 34981760.
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Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool.

Journal of computational chemistry

Licari D, Baiardi A, Biczysko M, Egidi F, Latouche C, Barone V.
PMID: 25408126
J Comput Chem. 2015 Feb 15;36(5):321-34. doi: 10.1002/jcc.23785. Epub 2014 Nov 18.

This article presents the setup and implementation of a graphical user interface (VMS-Draw) for a virtual multifrequency spectrometer. Special attention is paid to ease of use, generality and robustness for a panel of spectroscopic techniques and quantum mechanical approaches....

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Licari D, Baiardi A, Biczysko M, et al. Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. J Comput Chem. 2014;36(5):321-34doi: 10.1002/jcc.23785.
Licari, D., Baiardi, A., Biczysko, M., Egidi, F., Latouche, C., & Barone, V. (2015). Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. Journal of computational chemistry, 36(5), 321-34. https://doi.org/10.1002/jcc.23785
Licari, Daniele, et al. "Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool." Journal of computational chemistry vol. 36,5 (2015): 321-34. doi: https://doi.org/10.1002/jcc.23785
Licari D, Baiardi A, Biczysko M, Egidi F, Latouche C, Barone V. Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. J Comput Chem. 2015 Feb 15;36(5):321-34. doi: 10.1002/jcc.23785. Epub 2014 Nov 18. PMID: 25408126.
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A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene.

The Journal of chemical physics

Palmer MH, Coreno M, de Simone M, Hoffmann SV, Jones NC, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M.
PMID: 28249445
J Chem Phys. 2017 Feb 28;146(8):084302. doi: 10.1063/1.4975672.

A new synchrotron radiation photoelectron spectral (PES) study of iodopentafluorobenzene, together with a theoretical analysis of the spectrum, where Franck-Condon factors are discussed, gives detailed insight into the ionization processes, and this exposes the need for a reinvestigation of...

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Palmer MH, Coreno M, de Simone M, et al. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. J Chem Phys. 2017;146(8):084302doi: 10.1063/1.4975672.
Palmer, M. H., Coreno, M., de Simone, M., Hoffmann, S. V., Jones, N. C., Grazioli, C., Peterson, K. A., Baiardi, A., Zhang, T., & Biczysko, M. (2017). A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. The Journal of chemical physics, 146(8), 084302. https://doi.org/10.1063/1.4975672
Palmer, Michael H, et al. "A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene." The Journal of chemical physics vol. 146,8 (2017): 084302. doi: https://doi.org/10.1063/1.4975672
Palmer MH, Coreno M, de Simone M, Hoffmann SV, Jones NC, Grazioli C, Peterson KA, Baiardi A, Zhang T, Biczysko M. A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene. J Chem Phys. 2017 Feb 28;146(8):084302. doi: 10.1063/1.4975672. PMID: 28249445.
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Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.

The Journal of chemical physics

Puzzarini C, Biczysko M, Peterson KA, Francisco JS, Linguerri R.
PMID: 28711038
J Chem Phys. 2017 Jul 14;147(2):024302. doi: 10.1063/1.4990437.

A set of accurate spectroscopic parameters for the detection of the atmospherically important HOC(O)O radical has been obtained by means of state-of-the-art ab initio computations. These include advanced coupled cluster treatments, involving both standard and explicitly correlated approaches, to...

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Puzzarini C, Biczysko M, Peterson KA, et al. Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification. J Chem Phys. 2017;147(2):024302doi: 10.1063/1.4990437.
Puzzarini, C., Biczysko, M., Peterson, K. A., Francisco, J. S., & Linguerri, R. (2017). Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification. The Journal of chemical physics, 147(2), 024302. https://doi.org/10.1063/1.4990437
Puzzarini, Cristina, et al. "Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification." The Journal of chemical physics vol. 147,2 (2017): 024302. doi: https://doi.org/10.1063/1.4990437
Puzzarini C, Biczysko M, Peterson KA, Francisco JS, Linguerri R. Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification. J Chem Phys. 2017 Jul 14;147(2):024302. doi: 10.1063/1.4990437. PMID: 28711038.
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Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole.

Physical chemistry chemical physics : PCCP

Bil A, Latajka Z, Biczysko M.
PMID: 29394302
Phys Chem Chem Phys. 2018 Feb 14;20(7):5210-5216. doi: 10.1039/c7cp06744e.

Electron localization function analysis reveals the details of a charge induced hydrogen detachment mechanism of 3-amino-1,2,4-triazole, identified recently to be responsible for phototautomerization of the molecule. In this process vertical excitation to the

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Bil A, Latajka Z, Biczysko M. Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole. Phys Chem Chem Phys. 2018;20(7):5210-5216doi: 10.1039/c7cp06744e.
Bil, A., Latajka, Z., & Biczysko, M. (2018). Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole. Physical chemistry chemical physics : PCCP, 20(7), 5210-5216. https://doi.org/10.1039/c7cp06744e
Bil, Andrzej, et al. "Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole." Physical chemistry chemical physics : PCCP vol. 20,7 (2018): 5210-5216. doi: https://doi.org/10.1039/c7cp06744e
Bil A, Latajka Z, Biczysko M. Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole. Phys Chem Chem Phys. 2018 Feb 14;20(7):5210-5216. doi: 10.1039/c7cp06744e. PMID: 29394302.
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Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

Journal of chemical theory and computation

Hodecker M, Biczysko M, Dreuw A, Barone V.
PMID: 27159495
J Chem Theory Comput. 2016 Jun 14;12(6):2820-33. doi: 10.1021/acs.jctc.6b00121. Epub 2016 May 26.

Vibrationally resolved one-photon absorption and electronic circular dichroism spectra of (R)-methyl oxirane were calculated with different electronic and vibronic models selecting, through an analysis of the convergence of the results, the best compromise between reliability and computational cost. Linear-response...

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Hodecker M, Biczysko M, Dreuw A, et al. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects. J Chem Theory Comput. 2016;12(6):2820-33doi: 10.1021/acs.jctc.6b00121.
Hodecker, M., Biczysko, M., Dreuw, A., & Barone, V. (2016). Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects. Journal of chemical theory and computation, 12(6), 2820-33. https://doi.org/10.1021/acs.jctc.6b00121
Hodecker, Manuel, et al. "Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects." Journal of chemical theory and computation vol. 12,6 (2016): 2820-33. doi: https://doi.org/10.1021/acs.jctc.6b00121
Hodecker M, Biczysko M, Dreuw A, Barone V. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects. J Chem Theory Comput. 2016 Jun 14;12(6):2820-33. doi: 10.1021/acs.jctc.6b00121. Epub 2016 May 26. PMID: 27159495; PMCID: PMC5612404.
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Showing 1 to 12 of 57 entries