Search Results - "Sánchez, Cristián G"

Atomistic Insights into Chemical Interface Damping of Surface Plasmon Excitations in Silver Nanoclusters by Douglas-Gallardo, Oscar A, Berdakin, Matías, Sánchez, Cristián G

“…A detailed description of the mechanism underlying chemical interface damping (CID) in silver nanoclusters is presented. The effect of adsorbates on the…”
Get full text

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations by Bonafé, Franco P, Aradi, Bálint, Hourahine, Ben, Medrano, Carlos R, Hernández, Federico J, Frauenheim, Thomas, Sánchez, Cristián G

“…The increasing need to simulate the dynamics of photoexcited molecular systems and nanosystems in the subpicosecond regime demands new efficient tools able to…”
Get full text

Interplay between Intra- and Interband Transitions Associated with the Plasmon-Induced Hot Carrier Generation Process in Silver and Gold Nanoclusters by Berdakin, Matias, Douglas-Gallardo, Oscar A, Sánchez, Cristián G

“…In the last decades, theoretical and experimental studies of nanostructured materials have gathered the efforts of a big slice of the scientific community…”
Get full text

Trap-Door-Like Irreversible Photoinduced Charge Transfer in a Donor–Acceptor Complex by Medrano, Carlos R, Sánchez, Cristián G

“…For efficient conversion of light into useful energy sources, it is very important to study and describe the first steps of primary charge-transfer process in…”
Get full text

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy by Bonafé, Franco P, Hernández, Federico J, Aradi, Bálint, Frauenheim, Thomas, Sánchez, Cristián G

“…We have implemented an electron–nuclear real-time propagation scheme for the calculation of transient absorption spectra. When this technique is applied to the…”
Get full text

Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures by Lien-Medrano, Carlos R, Bonafé, Franco P, Yam, Chi Yung, Palma, Carlos-Andres, Sánchez, Cristián G, Frauenheim, Thomas

“…Complex van der Waals heterostructures from layered molecular stacks are promising optoelectronic materials offering the means to efficient, modular charge…”
Get full text

Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates by Negre, Christian F. A, Young, Karin J, Oviedo, Ma. Belén, Allen, Laura J, Sánchez, Cristián G, Jarzembska, Katarzyna N, Benedict, Jason B, Crabtree, Robert H, Coppens, Philip, Brudvig, Gary W, Batista, Victor S

“…We find that crystallographically resolved Ti17O24(OPr i )20 nanoparticles, functionalized by covalent attachment of 4-nitrophenyl-acetylacetonate or coumarin…”
Get full text

Simulation of Impulsive Vibrational Spectroscopy by Hernández, Federico J, Bonafé, Franco P, Aradi, Bálint, Frauenheim, Thomas, Sánchez, Cristián G

“…In the present work we applied a fully atomistic electron–nuclear real-time propagation protocol to compute the impulsive vibrational spectroscopy of the five…”
Get full text

Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions by Ramírez, Francisco, Dundas, Daniel, Sánchez, Cristián G, Scherlis, Damian A, Todorov, Tchavdar N

“…The so-called driven Liouville–von Neumann equation is a dynamical formulation to simulate a voltage bias across a molecular system and to model a…”
Get full text

UV Photofragmentation of Cold Cytosine–M+ Complexes (M+: Na+, K+, Ag+) by Taccone, Martín I, Cruz-Ortiz, Andrés F, Dezalay, Jordan, Soorkia, Satchin, Broquier, Michel, Grégoire, Gilles, Sánchez, Cristián G, Pino, Gustavo A

“…The UV photofragmentation spectra of cold cytosine–M+ complexes (M+: Na+, K+, Ag+) were recorded and analyzed through comparison with geometry optimizations…”
Get full text

Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex by Negre, Christian F. A, Fuertes, Valeria C, Oviedo, M. Belén, Oliva, Fabiana Y, Sánchez, Cristián G

“…We present a detailed description of the direct charge injection mechanism in a coupled dye–TiO2 nanoparticle (NP) using a full quantum dynamical simulation…”
Get full text

Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters by Berdakin, Matías, Taccone, Martín, Julian, Kranz J, Pino, Gustavo, Sánchez, Cristián G

“…It has been already established that DNA–silver fluorophores present two intense absorption bands, one in the visible and the other in the UV spectral region,…”
Get full text

Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells by Oviedo, M. Belén, Zarate, Ximena, Negre, Christian F. A, Schott, Eduardo, Arratia-Pérez, Ramiro, Sánchez, Cristián G

“…On the basis of a time-dependent self-consistent density functional tight-binding (TD-DFTB) approach, we present a novel method able to capture the differences…”
Get full text

Configurational Behavior and Conductance of Alkanedithiol Molecular Wires from Accelerated Dynamics Simulations by Paz, S. Alexis, Zoloff Michoff, Martin E, Negre, Christian F. A, Olmos-Asar, Jimena A, Mariscal, Marcelo M, Sánchez, Cristián G, Leiva, Ezequiel P. M

“…An accelerated dynamics scheme is employed to sample the configurational space of a system consisting of an alkanedithiol molecule confined to the gap between…”
Get full text

No benefit of Interfant protocols compared to BFM‐based protocols for infants with acute lymphoblastic leukemia. Results from an institution in Argentina by Pennella, Carla L., Deu, María A., Rossi, Jorge G., Baialardo, Edgardo M., Alonso, Cristina N., Rubio, Patricia, Guitter, Myriam R., La Rosa, Cristian G. Sánchez, Alfaro, Elizabeth M., Zubizarreta, Pedro A., Felice, María S.

“…Background Infant acute lymphoblastic leukemia (ALL) is an infrequent disease characterized by clinical and biological features related to poor prognosis…”
Get full text

Transition Dipole Moments of the Q y Band in Photosynthetic Pigments by Oviedo, M. Belén, Sánchez, Cristián G

“…From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition…”
Get full text

Plasmon-Induced Hot Carriers: An Atomistic Perspective of the First Tens of Femtoseconds by Sánchez, Cristián G., Berdakin, Matias

“…For more than a decade the harvesting of the plasmon-induced hot carrier (HC) has promised a clean and efficient way to harness light irradiation. Here, we…”
Get full text

Molecular reorientation of water adsorbed on charged Ag(1 1 1) surfaces by Sanchez, C G

“…In this work we present first principles calculations of water adsorption over charged Ag(1 1 1) surfaces. The orientation of the adsorbed water molecule with…”
Get full text

A modelling study highlights the power of detecting and isolating asymptomatic or very mildly affected individuals for COVID-19 epidemic management by Mayorga, Lía, García Samartino, Clara, Flores, Gabriel, Masuelli, Sofía, Sánchez, María V, Mayorga, Luis S, Sánchez, Cristián G

“…Mathematical modelling of infectious diseases is a powerful tool for the design of management policies and a fundamental part of the arsenal currently deployed…”
Get full text

DNA-protected silver emitters: charge dependent switching of fluorescence by Berdakin, Matías, Taccone, Martin I, Pino, Gustavo A, Sánchez, Cristián G

“…The relationship between the state of charge and spectroscopy of DNA-protected silver emitters is not yet well understood. This remains one of the major issues…”
Get more information