185,211 research outputs found
Alejandro C. Del Conte: Memories of a dreamer
No full textLibro-catálogo de la exposición "Alejandro C. Del Conte: Memorias de un soñador" llevada a cabo en la galería ArtexArte Fundación Alfonso y Luz Castillo (agosto-septiembre de 2021) sobre el fotógrafo, escritor, editor, periodista, publicista, cineasta y empresario Alejandro C. Del Conte, figura destacada de la fotografía y del cine argentinos de las priméras décadas del siglo XX. Edición bilingüe en español e inglés.Fil: Navarrete, José Antonio. Centro de Investigación Fotográfico Histórico Argentino; ArgentinaFil: Cuarterolo, Andrea Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Filosofía y Letras. Instituto de Historia del Arte Argentino y Latinoamericano; ArgentinaFil: Jelicié, Emiliano. Universidad de Las Artes.; EcuadorFil: Srur, Alfredo. Centro de Investigación Fotográfico Histórico Argentino; Argentin
A Time Averaged Semiclassical Approach to IR Spectroscopy
No full textSemiclassical vibrational spectroscopy is based on the evolution of classical trajectories and is able to reproduce quantum effects with good accuracy at the cost of a reasonable computational effort. [1-5] Nevertheless, semiclassical vibrational power spectra do not simulate all the features of the experimental IR spectra, since intensities in power spectra are not directly related to IR absorptions. Therefore, we
developed a new semiclassical approach to the calculation of molecular IR spectra by employing the time average technique upon symmetrization of the quantum dipole-dipole autocorrelation function. [6,7] We tested the accuracy of this new method on a few simple analytical systems and small molecules in the gas phase. In particular, spectra in the limit of infinite or zero temperature were investigated. Overall the method features excellent accuracy in calculating absorption intensities and provides estimates for the frequencies of vibrations in agreement with the corresponding power spectra.
[1] R. Conte, A. Aspuru-Guzik, and M. Ceotto, J. Phys. Chem. Lett. 4, 3407 (2013).
[2] G. Bertaina, G. Di Liberto, and M. Ceotto, J. Chem. Phys. 151, 114307 (2019).
[3] C. Aieta, M. Micciarelli, G. Bertaina, and M. Ceotto, Nat. Comm. 11, 4384 (2020).
[4] A. Rognoni, R. Conte, and M. Ceotto, Chem. Sci. 12, 2060 (2021).
[5] R. Conte, C. Aieta, G. Botti, M. Cazzaniga, M. Gandolfi, C. Lanzi, G. Mandelli, D. Moscato, and M. Ceotto, Theor. Chem. Acc. 142, 53 (2023).
[6] A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003).
[7] A. L. Kaledin and W. H. Miller, J. Chem. Phys. 119, 3078 (2003)
Semiclassical vibrational spectroscopy from small molecules to solvated biomolecules
No full textThe hallmark of semiclassical dynamics is the ability to get quantum effects starting from classical
trajectories.[1] Therefore, the main challenge semiclassical methods have to face is to demonstrate
their accuracy and possibility to be applied even to large and complex systems.[2]
I will show that semiclassical dynamics can be straightforwardly interfaced to different descriptions
of the potential energy surface (PES), ranging from ab initio PESs[3-5] to force fields[6,7] and
QM/MM schemes. This allows one to apply semiclassical spectroscopy to the calculation of the
quantum vibrational features of very different systems, including not only small molecules
characterized by elusive Fermi resonances, like ethanol, or hard-to-assign experimental spectra, like
proline, but also large systems like solvated biomolecules. Finally, ongoing efforts to reproduce also
the intensity of absorption in the framework of semiclassical dynamics will be illustrated.[8]
[1] W. H. Miller The semiclassical initial value representation: A potentially practical way for
adding quantum effects to classical molecular dynamics J. Phys. Chem. A 105, 2942 (2001).
[2] M. Ceotto, G. Di Liberto, R. Conte Semiclassical “divide-and-conquer” method for
spectroscopic calculations of high dimensional molecular systems Phys. Rev. Lett. 119, 010401
(2017).
[3] R. Conte, A. Nandi, C. Qu, Q. Yu, P. L. Houston, and J. M. Bowman Semiclassical and
VSCF/VCI calculations of the vibrational energies of trans- and gauche-ethanol using a CCSD(T)
potential energy surface J. Phys. Chem. A 126, 7709 (2022).
[4] A. Rognoni, R. Conte, M. Ceotto Caldeira-Leggett model vs ab initio potential: A vibrational
spectroscopy test of water solvation J. Chem. Phys. 154, 094106 (2021).
[5] G. Botti, C. Aieta, R. Conte The complex vibrational spectrum of proline explained through the
adiabatically switched semiclassical initial value representation J. Chem. Phys. 156, 164303 (2022).
[6] F. Gabas, R. Conte, M. Ceotto Quantum vibrational spectroscopy of explicitly solvated
thymidine in semiclassical approximation J. Phys. Chem. Lett. 13, 1350 (2022).
[7] D. Moscato, F. Gabas, R. Conte, M. Ceotto Vibrational spectroscopy simulation of solvation
effects on a G-quadruplex J. Biomol. Struct. Dyn. doi:10.1080/07391102.2023.2180435 (2023).
[8] C. Lanzi, C. Aieta, M. Ceotto, R. Conte A semiclassical approach to IR spectroscopy, being
prepared
Niadenie nelinearnych systemov: Algebricky pristup
No full texttraduzione in slovacco del volume:
Nonlinear Control Systems, An algebraic setting, G. Conte, C.H. Moog and A.M. Perdon, Springer Lecture Notes in Control and Information Science, Springer vol. 242, (March 1999) ISBN 1-85233-151-
Affarismo e vendetta nel "Conte di Montecristo" di Dumas
No full textIl saggio analizza la tematizzazione del denaro nel Conte di Montecristo.The essay deals witn money's representation in Le Conte de Montecrist
How many water molecules are needed to solvate one?
No full textThe comprehension at the molecular scale of the processes involved during solvation still remains a challenge in chemistry. Remarkably, the question concerning how many solvent molecules are necessary to solvate a solute one is still open. By exploring several water clusters of increasing size, we employ semiclassical spectroscopy [1-5] to determine on quantum dynamical grounds the minimal number of surrounding water molecules to make the central one display the same vibrational features of liquid water. We find out that the minimal structure eventually responsible of proper solvation is made of 21 water molecules, and that particular care must be reserved to the quantum description of the combination of the central monomer bending mode with network low-frequency librations.[6] The results obtained with the accurate ab initio potential are then compared with the popular Caldeira-Leggett one to rationalize whether a simplified model can qualitatively and quantitatively describe the solvated system behavior.[7] An ongoing study on how genetic algorithms[8] and adiabatically switched trajectories[9] can help to deconstruct the complex spectrum of the formic acid dimer will be also presented.
[1] E. J. Heller, Acc. Chem. Res. 14, 368-375 (1981).
[2] M. F. Herman and E. Kluk, Chem. Phys. 91, 27-34 (1984).
[3] A. L. Kaledin and W. H. Miller, J. Chem. Phys. 119, 3078-3084 (2003).
[4] M. Ceotto, S. Atahan, G. F. Tantardini and A. Aspuru-Guzik, J. Chem. Phys. 130, 234113 (2009).
[5] M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017).
[6] A. Rognoni, R. Conte and M. Ceotto, Chem. Sci. 12, 2060 (2021).
[7] A. Rognoni, R. Conte and M. Ceotto, J. Chem. Phys. 154, 094106 (2021). [8] M. Gandolfi, A. Rognoni, C. Aieta, R. Conte and M Ceotto, J. Chem. Phys. 153, 204104 (2020). [9] R. Conte, L. Parma, C. Aieta, A. Rognoni and M. Ceotto, J. Chem. Phys. 151, 214107 (2019)
Letter Written by Carlo Conte to the Bryant College Service Club Dated January 7, 1943
No full text[Transcription begins] UNITED STATES ARMY
January 7, 1943
Gentlemen:
I received your package & I wish to thank you ever so much. It really made me feel fine to think you remembered me. My address now is:
Pvt. Carlo Conte 7 c—43—Room 411 Hotel Knickerbocker 551 S. Fremont Ave. Los Angeles, Calif. [Transcription ends
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