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Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method.

The journal of physical chemistry. A

Caricato M.
PMID: 26167864
J Phys Chem A. 2015 Jul 30;119(30):8303-10. doi: 10.1021/acs.jpca.5b05103. Epub 2015 Jul 21.

In this work, we study the difference in specific rotation of the stable conformers of two test chiral molecules: (S)-(+)-2-carene and (R)-3-methylcyclopentanone. We perform the analysis of the specific rotation in terms of rotational strength in configuration space, S̃k,...

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Caricato M. Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method. J Phys Chem A. 2015;119(30):8303-10doi: 10.1021/acs.jpca.5b05103.
Caricato, M. (2015). Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method. The journal of physical chemistry. A, 119(30), 8303-10. https://doi.org/10.1021/acs.jpca.5b05103
Caricato, Marco. "Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method." The journal of physical chemistry. A vol. 119,30 (2015): 8303-10. doi: https://doi.org/10.1021/acs.jpca.5b05103
Caricato M. Conformational Effects on Specific Rotation: A Theoretical Study Based on the S̃k Method. J Phys Chem A. 2015 Jul 30;119(30):8303-10. doi: 10.1021/acs.jpca.5b05103. Epub 2015 Jul 21. PMID: 26167864.
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Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy.

Journal of chemical theory and computation

Peng B, Lestrange PJ, Goings JJ, Caricato M, Li X.
PMID: 26575909
J Chem Theory Comput. 2015 Sep 08;11(9):4146-53. doi: 10.1021/acs.jctc.5b00459. Epub 2015 Aug 13.

Single-reference techniques based on coupled-cluster (CC) theory, in the forms of linear response (LR) or equation of motion (EOM), are highly accurate and widely used approaches for modeling valence absorption spectra. Unfortunately, these equations with singles and doubles (LR-CCSD...

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Peng B, Lestrange PJ, Goings JJ, et al. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy. J Chem Theory Comput. 2015;11(9):4146-53doi: 10.1021/acs.jctc.5b00459.
Peng, B., Lestrange, P. J., Goings, J. J., Caricato, M., & Li, X. (2015). Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy. Journal of chemical theory and computation, 11(9), 4146-53. https://doi.org/10.1021/acs.jctc.5b00459
Peng, Bo, et al. "Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy." Journal of chemical theory and computation vol. 11,9 (2015): 4146-53. doi: https://doi.org/10.1021/acs.jctc.5b00459
Peng B, Lestrange PJ, Goings JJ, Caricato M, Li X. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy. J Chem Theory Comput. 2015 Sep 08;11(9):4146-53. doi: 10.1021/acs.jctc.5b00459. Epub 2015 Aug 13. PMID: 26575909.
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The Factor Structure of the CA-MIR as Evaluated Using Confirmatory Factor Analysis.

Frontiers in psychology

Molina P, Casonato M, Sala MN, Testa S.
PMID: 29545758
Front Psychol. 2018 Mar 01;9:190. doi: 10.3389/fpsyg.2018.00190. eCollection 2018.

No abstract available.

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Molina P, Casonato M, Sala MN, et al. The Factor Structure of the CA-MIR as Evaluated Using Confirmatory Factor Analysis. Front Psychol. 2018;9:190doi: 10.3389/fpsyg.2018.00190.
Molina, P., Casonato, M., Sala, M. N., & Testa, S. (2018). The Factor Structure of the CA-MIR as Evaluated Using Confirmatory Factor Analysis. Frontiers in psychology, 9190. https://doi.org/10.3389/fpsyg.2018.00190
Molina, Paola, et al. "The Factor Structure of the CA-MIR as Evaluated Using Confirmatory Factor Analysis." Frontiers in psychology vol. 9 (2018): 190. doi: https://doi.org/10.3389/fpsyg.2018.00190
Molina P, Casonato M, Sala MN, Testa S. The Factor Structure of the CA-MIR as Evaluated Using Confirmatory Factor Analysis. Front Psychol. 2018 Mar 01;9:190. doi: 10.3389/fpsyg.2018.00190. eCollection 2018. PMID: 29545758; PMCID: PMC5839230.
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Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method.

Journal of chemical theory and computation

Caricato M.
PMID: 26593199
J Chem Theory Comput. 2012 Dec 11;8(12):5081-91. doi: 10.1021/ct300382a. Epub 2012 Jul 19.

The effect of the solvent on the structure of a molecule in an electronic excited state cannot be neglected. However, the computational cost of including explicit solvent molecules around the solute becomes rather onerous when an accurate method such...

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Caricato M. Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method. J Chem Theory Comput. 2012;8(12):5081-91doi: 10.1021/ct300382a.
Caricato, M. (2012). Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method. Journal of chemical theory and computation, 8(12), 5081-91. https://doi.org/10.1021/ct300382a
Caricato, Marco. "Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method." Journal of chemical theory and computation vol. 8,12 (2012): 5081-91. doi: https://doi.org/10.1021/ct300382a
Caricato M. Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method. J Chem Theory Comput. 2012 Dec 11;8(12):5081-91. doi: 10.1021/ct300382a. Epub 2012 Jul 19. PMID: 26593199.
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Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess.

Journal of chemical theory and computation

Caricato M, Trucks GW, Frisch MJ.
PMID: 26606341
J Chem Theory Comput. 2011 Apr 12;7(4):909-14. doi: 10.1021/ct100636a. Epub 2011 Feb 28.

Many model chemistry schemes require a sequence of high level calculations, often at the coupled cluster (CC) level, with increasingly larger basis sets. The CC equations are solved iteratively, and the rate of convergence strongly depends on the quality...

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Caricato M, Trucks GW, Frisch MJ. Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. J Chem Theory Comput. 2011;7(4):909-14doi: 10.1021/ct100636a.
Caricato, M., Trucks, G. W., & Frisch, M. J. (2011). Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. Journal of chemical theory and computation, 7(4), 909-14. https://doi.org/10.1021/ct100636a
Caricato, Marco, et al. "Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess." Journal of chemical theory and computation vol. 7,4 (2011): 909-14. doi: https://doi.org/10.1021/ct100636a
Caricato M, Trucks GW, Frisch MJ. Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. J Chem Theory Comput. 2011 Apr 12;7(4):909-14. doi: 10.1021/ct100636a. Epub 2011 Feb 28. PMID: 26606341.
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Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method.

Journal of chemical theory and computation

Caricato M.
PMID: 26605609
J Chem Theory Comput. 2012 Nov 13;8(11):4494-502. doi: 10.1021/ct3006997. Epub 2012 Sep 25.

The accurate calculation of transition energies and properties of isolated molecules is not enough for realistic simulations of their absorption and emission spectra in solution. In fact, the solvent influences the solute geometry, electronic structure, and response to external...

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Caricato M. Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method. J Chem Theory Comput. 2012;8(11):4494-502doi: 10.1021/ct3006997.
Caricato, M. (2012). Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method. Journal of chemical theory and computation, 8(11), 4494-502. https://doi.org/10.1021/ct3006997
Caricato, Marco. "Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method." Journal of chemical theory and computation vol. 8,11 (2012): 4494-502. doi: https://doi.org/10.1021/ct3006997
Caricato M. Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method. J Chem Theory Comput. 2012 Nov 13;8(11):4494-502. doi: 10.1021/ct3006997. Epub 2012 Sep 25. PMID: 26605609.
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Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone.

The journal of physical chemistry. A

Caricato M, Vaccaro PH, Crawford TD, Wiberg KB, Lahiri P.
PMID: 24937353
J Phys Chem A. 2014 Jul 03;118(26):4863-71. doi: 10.1021/jp504345g. Epub 2014 Jun 24.

Measurements and calculations of specific rotation are indispensable for the characterization of chiral molecules and are now performed routinely. However, the factors that determine the magnitude of this property are still not well-understood. The anomalously large specific rotation of...

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Caricato M, Vaccaro PH, Crawford TD, et al. Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone. J Phys Chem A. 2014;118(26):4863-71doi: 10.1021/jp504345g.
Caricato, M., Vaccaro, P. H., Crawford, T. D., Wiberg, K. B., & Lahiri, P. (2014). Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone. The journal of physical chemistry. A, 118(26), 4863-71. https://doi.org/10.1021/jp504345g
Caricato, Marco, et al. "Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone." The journal of physical chemistry. A vol. 118,26 (2014): 4863-71. doi: https://doi.org/10.1021/jp504345g
Caricato M, Vaccaro PH, Crawford TD, Wiberg KB, Lahiri P. Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone. J Phys Chem A. 2014 Jul 03;118(26):4863-71. doi: 10.1021/jp504345g. Epub 2014 Jun 24. PMID: 24937353.
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Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory.

The journal of physical chemistry. A

Barclay MS, Quincy TJ, Williams-Young DB, Caricato M, Elles CG.
PMID: 28953391
J Phys Chem A. 2017 Oct 19;121(41):7937-7946. doi: 10.1021/acs.jpca.7b09467. Epub 2017 Oct 06.

Femtosecond stimulated Raman scattering (FSRS) probes the structural dynamics of molecules in electronically excited states by following the evolution of the vibrational spectrum. Interpreting the dynamics requires accurate assignments to connect the vibrational bands with specific nuclear motions of...

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Barclay MS, Quincy TJ, Williams-Young DB, et al. Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory. J Phys Chem A. 2017;121(41):7937-7946doi: 10.1021/acs.jpca.7b09467.
Barclay, M. S., Quincy, T. J., Williams-Young, D. B., Caricato, M., & Elles, C. G. (2017). Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory. The journal of physical chemistry. A, 121(41), 7937-7946. https://doi.org/10.1021/acs.jpca.7b09467
Barclay, Matthew S, et al. "Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory." The journal of physical chemistry. A vol. 121,41 (2017): 7937-7946. doi: https://doi.org/10.1021/acs.jpca.7b09467
Barclay MS, Quincy TJ, Williams-Young DB, Caricato M, Elles CG. Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory. J Phys Chem A. 2017 Oct 19;121(41):7937-7946. doi: 10.1021/acs.jpca.7b09467. Epub 2017 Oct 06. PMID: 28953391.
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Magnetoencephalography in Stroke Recovery and Rehabilitation.

Frontiers in neurology

Paggiaro A, Birbaumer N, Cavinato M, Turco C, Formaggio E, Del Felice A, Masiero S, Piccione F.
PMID: 27065338
Front Neurol. 2016 Mar 31;7:35. doi: 10.3389/fneur.2016.00035. eCollection 2016.

Magnetoencephalography (MEG) is a non-invasive neurophysiological technique used to study the cerebral cortex. Currently, MEG is mainly used clinically to localize epileptic foci and eloquent brain areas in order to avoid damage during neurosurgery. MEG might, however, also be...

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Paggiaro A, Birbaumer N, Cavinato M, et al. Magnetoencephalography in Stroke Recovery and Rehabilitation. Front Neurol. 2016;7:35doi: 10.3389/fneur.2016.00035.
Paggiaro, A., Birbaumer, N., Cavinato, M., Turco, C., Formaggio, E., Del Felice, A., Masiero, S., & Piccione, F. (2016). Magnetoencephalography in Stroke Recovery and Rehabilitation. Frontiers in neurology, 735. https://doi.org/10.3389/fneur.2016.00035
Paggiaro, Andrea, et al. "Magnetoencephalography in Stroke Recovery and Rehabilitation." Frontiers in neurology vol. 7 (2016): 35. doi: https://doi.org/10.3389/fneur.2016.00035
Paggiaro A, Birbaumer N, Cavinato M, Turco C, Formaggio E, Del Felice A, Masiero S, Piccione F. Magnetoencephalography in Stroke Recovery and Rehabilitation. Front Neurol. 2016 Mar 31;7:35. doi: 10.3389/fneur.2016.00035. eCollection 2016. PMID: 27065338; PMCID: PMC4815903.
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Erratum to: Guidelines for the use and interpretation of diagnostic methods in adult food allergy.

Clinical and molecular allergy : CMA

Macchia D, Melioli G, Pravettoni V, Nucera E, Piantanida M, Caminati M, Campochiaro C, Yacoub MR, Schiavino D, Paganelli R, Di Gioacchino M.
PMID: 26696778
Clin Mol Allergy. 2015 Dec 21;13:31. doi: 10.1186/s12948-015-0037-5. eCollection 2015.

[This corrects the article DOI: 10.1186/s12948-015-0033-9.].

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Macchia D, Melioli G, Pravettoni V, et al. Erratum to: Guidelines for the use and interpretation of diagnostic methods in adult food allergy. Clin Mol Allergy. 2015;13:31doi: 10.1186/s12948-015-0037-5.
Macchia, D., Melioli, G., Pravettoni, V., Nucera, E., Piantanida, M., Caminati, M., Campochiaro, C., Yacoub, M. R., Schiavino, D., Paganelli, R., Di Gioacchino, M. (2015). Erratum to: Guidelines for the use and interpretation of diagnostic methods in adult food allergy. Clinical and molecular allergy : CMA, 1331. https://doi.org/10.1186/s12948-015-0037-5
Macchia, Donatella, et al. "Erratum to: Guidelines for the use and interpretation of diagnostic methods in adult food allergy." Clinical and molecular allergy : CMA vol. 13 (2015): 31. doi: https://doi.org/10.1186/s12948-015-0037-5
Macchia D, Melioli G, Pravettoni V, Nucera E, Piantanida M, Caminati M, Campochiaro C, Yacoub MR, Schiavino D, Paganelli R, Di Gioacchino M. Erratum to: Guidelines for the use and interpretation of diagnostic methods in adult food allergy. Clin Mol Allergy. 2015 Dec 21;13:31. doi: 10.1186/s12948-015-0037-5. eCollection 2015. PMID: 26696778; PMCID: PMC4687358.
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Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment.

Journal of chemical theory and computation

Caricato M, Trucks GW, Frisch MJ, Wiberg KB.
PMID: 26617296
J Chem Theory Comput. 2010 Feb 09;6(2):370-83. doi: 10.1021/ct9005129. Epub 2010 Jan 22.

This work reports a comparison among wave function and DFT single reference methods for vertical electronic transition energy calculations toward singlet states, valence and Rydberg in nature. A series of 11 small organic molecules are used as test cases,...

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Caricato M, Trucks GW, Frisch MJ, et al. Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. J Chem Theory Comput. 2010;6(2):370-83doi: 10.1021/ct9005129.
Caricato, M., Trucks, G. W., Frisch, M. J., & Wiberg, K. B. (2010). Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. Journal of chemical theory and computation, 6(2), 370-83. https://doi.org/10.1021/ct9005129
Caricato, Marco, et al. "Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment." Journal of chemical theory and computation vol. 6,2 (2010): 370-83. doi: https://doi.org/10.1021/ct9005129
Caricato M, Trucks GW, Frisch MJ, Wiberg KB. Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. J Chem Theory Comput. 2010 Feb 09;6(2):370-83. doi: 10.1021/ct9005129. Epub 2010 Jan 22. PMID: 26617296.
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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.

The Journal of chemical physics

Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ.
PMID: 20192285
J Chem Phys. 2010 Feb 28;132(8):084102. doi: 10.1063/1.3314221.

We present a study of excitation energies in solution at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The solvent effect is introduced with a state specific polarizable continuum model (PCM), where the solute-solvent...

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Caricato M, Mennucci B, Scalmani G, et al. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. J Chem Phys. 2010;132(8):084102doi: 10.1063/1.3314221.
Caricato, M., Mennucci, B., Scalmani, G., Trucks, G. W., & Frisch, M. J. (2010). Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. The Journal of chemical physics, 132(8), 084102. https://doi.org/10.1063/1.3314221
Caricato, Marco, et al. "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach." The Journal of chemical physics vol. 132,8 (2010): 084102. doi: https://doi.org/10.1063/1.3314221
Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. J Chem Phys. 2010 Feb 28;132(8):084102. doi: 10.1063/1.3314221. PMID: 20192285.
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Showing 1 to 12 of 224 entries