Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Damián A. Scherlis"'
Autor:
Juan P. Marcolongo, Ari Zeida, Jonathan A. Semelak, Nicolás O. Foglia, Uriel N. Morzan, Dario A. Estrin, Mariano C. González Lebrero, Damián A. Scherlis
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecul
Externí odkaz:
https://doaj.org/article/1928a6f3e2874769910288f5cdfb7221
Publikováno v:
The Journal of Physical Chemistry Letters. 13:11601-11609
Cooperative optical effects provide a pathway to both the amplification (superradiance) and the suppression (subradiance) of photon emission from electronically excited states. These captivating phenomena offer a rich variety of possibilities for pho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c5c4127f8b2e4f8ca22133e8ebbf375
https://doi.org/10.1021/acs.jpclett.2c02795
https://doi.org/10.1021/acs.jpclett.2c02795
Publikováno v:
Gadea, E D, Bustamante, C M, Todorov, T N & Scherlis, D A 2022, ' Radiative thermalization in semiclassical simulations of light-matter interaction ', Physical Review A (Atomic, Molecular, and Optical Physics), vol. 105, 042201 . https://doi.org/10.1103/PhysRevA.105.042201
Prediction of the equilibrium populations in quantum dynamics simulations of molecules exposed to black-body radiation has proved challenging for semiclassical treatments, with the usual Ehren- fest and Maxwell-Bloch methods exhibiting serious failur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6dff37bac02fa0ece372467900bf6d5
https://pure.qub.ac.uk/en/publications/fd8cb309-a8ed-4fe3-b129-554b5f42d84a
https://pure.qub.ac.uk/en/publications/fd8cb309-a8ed-4fe3-b129-554b5f42d84a
Publikováno v:
Journal of Chemical Theory and Computation. 16:2930-2940
In the context of electron dynamics simulations, when the charge density of a molecule is subject to a perturbation in the form of a short electric field pulse, density fluctuations develop in time. In the absence of dissipation, these oscillations c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5b9c8e47c433bee9f250cb2e683ccad
https://doi.org/10.1021/acs.jctc.9b01122
https://doi.org/10.1021/acs.jctc.9b01122
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(47)
The doping mechanisms responsible for elevating the currents up to eleven orders of magnitude in semiconducting polymer films are today well characterized. Doping can also improve the performance of nanoscale devices or single molecule conductors, bu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcd24fc7c4a814ce5574e26bf749b4cc
https://pubmed.ncbi.nlm.nih.gov/34842869
https://pubmed.ncbi.nlm.nih.gov/34842869
Autor:
Horacio R. Corti, Gaia Camisasca, Igal Szleifer, Marcia C. Barbosa, Ali Hassanali, Joan Manuel Montes de Oca, Mauro Rovere, M. Paula Longinotti, Damián A. Scherlis, Javier Rodriguez, Daniel Laria, Carles Calero, Giancarlo Franzese, M Dolores Elola, Cintia A. Menéndez, Paola Gallo, Gustavo A. Appignanesi, Kai Huang, J Rafael Bordin
Publikováno v:
The European physical journal. E, Soft matter. 44(11)
This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within different types of nanopores, synthetic and biological. Currently, this is a branch of water s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f732e13825385d4ad1b35249ae4c6dc
https://pubmed.ncbi.nlm.nih.gov/34779954
https://pubmed.ncbi.nlm.nih.gov/34779954
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Gas evolving reactions are ubiquitous in the operation of electrochemical devices. Recent studies of individual gas bubbles on nanoelectrodes have resulted in unprecedented control and insights on their formation. The experiments, however, lack the s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46248c690e79e1f01124945361a7bf8a
https://doi.org/10.1021/jacs.9b04479
https://doi.org/10.1021/jacs.9b04479
Autor:
Andrew P. Horsfield, Esteban D. Gadea, Tchavdar N. Todorov, Carlos M Bustamante, Damián A. Scherlis, Mariano C. González Lebrero
Publikováno v:
Bustamante, C, Gadea, E, Horsfield, A P, Todorov, T, Gonzalez Lebrero, M & Scherlis, D A 2021, ' Dissipative equation of motion for electromagnetic radiation in quantum dynamics ', Physical Review Letters . https://doi.org/10.1103/PhysRevLett.126.087401
Physical Review Letters
Physical Review Letters
The dynamical description of the radiative decay of an electronically excited state in realistic many-particle systems is an unresolved challenge. In the present investigation electromagnetic radiation of the charge density is approximated as the pow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98468d80e5721fe28f7edbae6369e60d
https://pure.qub.ac.uk/en/publications/dissipative-equation-of-motion-for-electromagnetic-radiation-in-quantum-dynamics(fc457c83-f824-4e97-9894-919043dea739).html
https://pure.qub.ac.uk/en/publications/dissipative-equation-of-motion-for-electromagnetic-radiation-in-quantum-dynamics(fc457c83-f824-4e97-9894-919043dea739).html
Publikováno v:
Computational Techniques for Analytical Chemistry and Bioanalysis ISBN: 9781788014618
In this chapter, we present a brief analysis of the state of the art in the field of computational vibrational spectroscopy. We discuss the latest achievements in the modelling of vibrational spectroscopy experiments applied to various physical and c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfc2d2db65fa10e914a21d2ebffeb5ce
https://doi.org/10.1039/9781788015882-00069
https://doi.org/10.1039/9781788015882-00069
Autor:
Cristián G. Sánchez, Carlos M Bustamante, Damián A. Scherlis, Tchavdar N. Todorov, Andrew P. Horsfield
Publikováno v:
Bustamante, C M, Todorov, T N, Sánchez, C G, Horsfield, A & Scherlis, D A 2020, ' A simple approximation to the electron-phonon interaction in population dynamics ', Journal of Chemical Physics, vol. 153, pp. 234108-1-234108-10 . https://doi.org/10.1063/5.0031766
The Journal of Chemical Physics
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The Journal of Chemical Physics
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The modeling of coupled electron–ion dynamics including a quantum description of the nuclear degrees of freedom has remained a costly and technically difficult practice. The kinetic model for electron–phonon interaction provides an efficient appr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c9ea7bb9bab9872a554bd6d15344151
http://hdl.handle.net/10044/1/85993
http://hdl.handle.net/10044/1/85993