Arancibia, Leandro M., Cristián G. Sánchez, and Alejandro M. Lobos. “Stability of Moving Solitons in t r a n s -Polyacetylene in an Electric Field.” Physical Review B 106, no. 24 (December 23, 2022): 245426. https://doi.org/10.1103/PhysRevB.106.245426.

Berdakin, Matias, German Soldano, Franco P. Bonafé, Varlamova Liubov, Bálint Aradi, Thomas Frauenheim, and Cristián G. Sánchez. “Dynamical Evolution of the Schottky Barrier as a Determinant Contribution to Electron–Hole Pair Stabilization and Photocatalysis of Plasmon-Induced Hot Carriers.” Nanoscale 14, no. 7 (2022): 2816–25. https://doi.org/10.1039/D1NR04699C.

Bertoni, Andrés I., Richard M. Fogarty, Cristián G. Sánchez, and Andrew P. Horsfield. “QM/MM Optimization with Quantum Coupling: Host–Guest Interactions in a Pentacene-Doped p -Terphenyl Crystal.” The Journal of Chemical Physics 156, no. 4 (January 28, 2022): 044110. https://doi.org/10.1063/5.0079788.

Lien-Medrano, Carlos R., Franco P. Bonafé, Chi Yung Yam, Carlos-Andres Palma, Cristián G. Sánchez, and Thomas Frauenheim. “Fano Resonance and Incoherent Interlayer Excitons in Molecular van Der Waals Heterostructures.” Nano Letters 22, no. 3 (February 9, 2022): 911–17. https://doi.org/10.1021/acs.nanolett.1c03441.

Sánchez, Cristián G., and Matias Berdakin. “Plasmon-Induced Hot Carriers: An Atomistic Perspective of the First Tens of Femtoseconds.” The Journal of Physical Chemistry C 126, no. 24 (June 23, 2022): 10015–23. https://doi.org/10.1021/acs.jpcc.2c02147.

Berdakin, Matias, Oscar A. Douglas-Gallardo, and Cristián G. Sánchez. “Interplay between Intra- and Interband Transitions Associated with the Plasmon-Induced Hot Carrier Generation Process in Silver and Gold Nanoclusters.” The Journal of Physical Chemistry C 124, no. 2 (January 16, 2020): 1631–39. https://doi.org/10.1021/acs.jpcc.9b10871.

Bustamante, Carlos M., Tchavdar N. Todorov, Cristián G. Sánchez, Andrew Horsfield, and Damian A. Scherlis. “A Simple Approximation to the Electron–Phonon Interaction in Population Dynamics.” The Journal of Chemical Physics 153, no. 23 (December 21, 2020): 234108. https://doi.org/10.1063/5.0031766.

Mayorga, Lía, Clara García Samartino, Gabriel Flores, Sofía Masuelli, María V. Sánchez, Luis S. Mayorga, and Cristián G. Sánchez. “A Modelling Study Highlights the Power of Detecting and Isolating Asymptomatic or Very Mildly Affected Individuals for COVID-19 Epidemic Management.” BMC Public Health 20, no. 1 (December 2020): 1809. https://doi.org/10.1186/s12889-020-09843-7.

Bonafé, Franco P., Bálint Aradi, Ben Hourahine, Carlos R. Medrano, Federico J. Hernández, Thomas Frauenheim, and Cristián G. Sánchez. “A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations.” Journal of Chemical Theory and Computation 16, no. 7 (July 14, 2020): 4454–69. https://doi.org/10.1021/acs.jctc.9b01217.

Hourahine, B., B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, et al. “DFTB+, a Software Package for Efficient Approximate Density Functional Theory Based Atomistic Simulations.” The Journal of Chemical Physics 152, no. 12 (March 31, 2020): 124101. https://doi.org/10.1063/1.5143190.

Taccone, Martín I., Ricardo A. Fernández, Franco L. Molina, Ignacio Gustín, Cristián G. Sánchez, Sergio A. Dassie, and Gustavo A. Pino. “On the Photophysics of Electrochemically Generated Silver Nanoclusters: Spectroscopic and Theoretical Characterization.” Physical Chemistry Chemical Physics 22, no. 29 (2020): 16813–21. https://doi.org/10.1039/D0CP02136A.

Bustamante, Carlos M., Francisco F. Ramírez, Cristián G. Sánchez, and Damián A. Scherlis. “Multiscale Approach to Electron Transport Dynamics.” The Journal of Chemical Physics 151, no. 8 (August 28, 2019): 084105. https://doi.org/10.1063/1.5112372.

Douglas-Gallardo, Oscar A., Matías Berdakin, Thomas Frauenheim, and Cristián G. Sánchez. “Plasmon-Induced Hot-Carrier Generation Differences in Gold and Silver Nanoclusters.” Nanoscale 11, no. 17 (2019): 8604–15. https://doi.org/10.1039/C9NR01352K.

Hernández, Federico J., Franco P. Bonafé, Bálint Aradi, Thomas Frauenheim, and Cristián G. Sánchez. “Simulation of Impulsive Vibrational Spectroscopy.” The Journal of Physical Chemistry A 123, no. 10 (March 14, 2019): 2065–72. https://doi.org/10.1021/acs.jpca.9b00307.

Ramírez, Francisco, Daniel Dundas, Cristián G. Sánchez, Damian A. Scherlis, and Tchavdar N. Todorov. “Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions.” The Journal of Physical Chemistry C 123, no. 20 (May 23, 2019): 12542–55. https://doi.org/10.1021/acs.jpcc.8b12319.

Taccone, Martín I., Andrés F. Cruz-Ortiz, Jordan Dezalay, Satchin Soorkia, Michel Broquier, Gilles Grégoire, Cristián G. Sánchez, and Gustavo A. Pino. “UV Photofragmentation of Cold Cytosine–M + Complexes (M + : Na + , K + , Ag + ).” The Journal of Physical Chemistry A 123, no. 36 (September 12, 2019): 7744–50. https://doi.org/10.1021/acs.jpca.9b06495.

Bonafé, Franco P., Federico J. Hernández, Bálint Aradi, Thomas Frauenheim, and Cristián G. Sánchez. “Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy.” The Journal of Physical Chemistry Letters 9, no. 15 (August 2, 2018): 4355–59. https://doi.org/10.1021/acs.jpclett.8b01659.

Douglas-Gallardo, Oscar A., Maxi A. Burgos-Paci, Rubén Mendoza-Cruz, Karl G. Putnam, M. Josefina Arellano-Jiménez, Miguel José-Yacamán, Marcelo M. Mariscal, Vicente A. Macagno, Cristián G. Sánchez, and Manuel A. Pérez. “A Novel One-Pot Room-Temperature Synthesis Route to Produce Very Small Photoluminescent Silicon Nanocrystals.” Journal of Nanoparticle Research 20, no. 3 (March 2018): 85. https://doi.org/10.1007/s11051-018-4174-x.

Douglas-Gallardo, Oscar A., Cristián Gabriel Sánchez, and Esteban Vöhringer-Martinez. “Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots.” The Journal of Chemical Physics 148, no. 14 (April 14, 2018): 141102. https://doi.org/10.1063/1.5027492.

Mansilla Wettstein, Candela, and Cristián G. Sánchez. “Characterization of ZnO as Substrate for DSSC.” Physical Chemistry Chemical Physics 20, no. 34 (2018): 21910–16. https://doi.org/10.1039/C8CP01709C.

Marquez, Dalma M., and Cristián G. Sánchez. “Quantum Efficiency of the Photo-Induced Electronic Transfer in Dye–TiO 2 Complexes.” Physical Chemistry Chemical Physics 20, no. 41 (2018): 26280–87. https://doi.org/10.1039/C8CP04625E.

Medrano, Carlos R., and Cristián G. Sánchez. “Trap-Door-Like Irreversible Photoinduced Charge Transfer in a Donor–Acceptor Complex.” The Journal of Physical Chemistry Letters 9, no. 12 (June 21, 2018): 3517–24. https://doi.org/10.1021/acs.jpclett.8b01043.

Taccone, Martín I., Matías Berdakin, Gustavo A. Pino, and Cristián G. Sánchez. “Optical Properties and Charge Distribution in Rod-Shape DNA–Silver Cluster Emitters.” Physical Chemistry Chemical Physics 20, no. 35 (2018): 22510–16. https://doi.org/10.1039/C8CP03895C.

Bonafé, Franco P., Bálint Aradi, Mengxue Guan, Oscar A. Douglas-Gallardo, Chao Lian, Sheng Meng, Thomas Frauenheim, and Cristián G. Sánchez. “Plasmon-Driven Sub-Picosecond Breathing of Metal Nanoparticles.” Nanoscale 9, no. 34 (2017): 12391–97. https://doi.org/10.1039/C7NR04536K.

Douglas-Gallardo, Oscar A., Germán J. Soldano, Marcelo M. Mariscal, and Cristián Gabriel Sánchez. “Effects of Oxidation on the Plasmonic Properties of Aluminum Nanoclusters.” Nanoscale 9, no. 44 (2017): 17471–80. https://doi.org/10.1039/C7NR04904H.

Berdakin, Matías, Martín Taccone, Kranz J. Julian, Gustavo Pino, and Cristián G. Sánchez. “Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters.” The Journal of Physical Chemistry C 120, no. 42 (October 27, 2016): 24409–16. https://doi.org/10.1021/acs.jpcc.6b05363.

Douglas-Gallardo, Oscar A., Matías Berdakin, and Cristián G. Sánchez. “Atomistic Insights into Chemical Interface Damping of Surface Plasmon Excitations in Silver Nanoclusters.” The Journal of Physical Chemistry C 120, no. 42 (October 27, 2016): 24389–99. https://doi.org/10.1021/acs.jpcc.6b08519.

Mansilla Wettstein, Candela, Franco P. Bonafé, M. Belén Oviedo, and Cristián G. Sánchez. “Optical Properties of Graphene Nanoflakes: Shape Matters.” The Journal of Chemical Physics 144, no. 22 (June 14, 2016): 224305. https://doi.org/10.1063/1.4953172.

Medrano, Carlos R., M. Belén Oviedo, and Cristián G. Sánchez. “Photoinduced Charge-Transfer Dynamics Simulations in Noncovalently Bonded Molecular Aggregates.” Physical Chemistry Chemical Physics 18, no. 22 (2016): 14840–49. https://doi.org/10.1039/C6CP00231E.

Radziuk, Darya, and Helmuth Möhwald. “Ultrasonically Treated Liquid Interfaces for Progress in Cleaning and Separation Processes.” Physical Chemistry Chemical Physics 18, no. 1 (2016): 21–46. https://doi.org/10.1039/C5CP05142H.

Morzan, Uriel N., Francisco F. Ramírez, M. Belén Oviedo, Cristián G. Sánchez, Damián A. Scherlis, and Mariano C. González Lebrero. “Electron Dynamics in Complex Environments with Real-Time Time Dependent Density Functional Theory in a QM-MM Framework.” The Journal of Chemical Physics 140, no. 16 (April 28, 2014): 164105. https://doi.org/10.1063/1.4871688.

Negre, Christian F. A., Karin J. Young, Ma. Belén Oviedo, Laura J. Allen, Cristián G. Sánchez, Katarzyna N. Jarzembska, Jason B. Benedict, et al. “Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates.” Journal of the American Chemical Society 136, no. 46 (November 19, 2014): 16420–29. https://doi.org/10.1021/ja509270f.

Primo, Emiliano N., M. Belén Oviedo, Cristián G. Sánchez, María D. Rubianes, and Gustavo A. Rivas. “Bioelectrochemical Sensing of Promethazine with Bamboo-Type Multiwalled Carbon Nanotubes Dispersed in Calf-Thymus Double Stranded DNA.” Bioelectrochemistry 99 (October 2014): 8–16. https://doi.org/10.1016/j.bioelechem.2014.05.002.

Fuertes, Valeria C, Christian F A Negre, M Belén Oviedo, Franco P Bonafé, Fabiana Y Oliva, and Cristián G Sánchez. “A Theoretical Study of the Optical Properties of Nanostructured TiO 2.” Journal of Physics: Condensed Matter 25, no. 11 (March 20, 2013): 115304. https://doi.org/10.1088/0953-8984/25/11/115304.

Paz, S. Alexis, Martin E. Zoloff Michoff, Christian F. A. Negre, Jimena A. Olmos-Asar, Marcelo M. Mariscal, Cristián G. Sánchez, and Ezequiel P. M. Leiva. “Anchoring Sites to the STM Tip Can Explain Multiple Peaks in Single Molecule Conductance Histograms.” Phys. Chem. Chem. Phys. 15, no. 5 (2013): 1526–31. https://doi.org/10.1039/C2CP43811A.

Negre, Christian F A, Eduardo M Perassi, Eduardo A Coronado, and Cristián G Sánchez. “Quantum Dynamical Simulations of Local Field Enhancement in Metal Nanoparticles.” Journal of Physics: Condensed Matter 25, no. 12 (March 27, 2013): 125304. https://doi.org/10.1088/0953-8984/25/12/125304.

Negre, Christian F. A., Valeria C. Fuertes, M. Belén Oviedo, Fabiana Y. Oliva, and Cristián G. Sánchez. “Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex.” The Journal of Physical Chemistry C 116, no. 28 (July 19, 2012): 14748–53. https://doi.org/10.1021/jp210248k.

Oviedo, M. Belén, Ximena Zarate, Christian F. A. Negre, Eduardo Schott, Ramiro Arratia-Pérez, and Cristián G. Sánchez. “Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO 2 Solar Cells.” The Journal of Physical Chemistry Letters 3, no. 18 (September 20, 2012): 2548–55. https://doi.org/10.1021/jz300880d.

Oviedo, O.A., C.F.A. Negre, M.M. Mariscal, C.G. Sánchez, and E.P.M. Leiva. “Underpotential Deposition on Free Nanoparticles: Its Meaning and Measurement.” Electrochemistry Communications 16, no. 1 (March 2012): 1–5. https://doi.org/10.1016/j.elecom.2011.12.013.

Paz, S. Alexis, Martin E. Zoloff Michoff, Christian F. A. Negre, Jimena A. Olmos-Asar, Marcelo M. Mariscal, Cristián G. Sánchez, and Ezequiel P. M. Leiva. “Configurational Behavior and Conductance of Alkanedithiol Molecular Wires from Accelerated Dynamics Simulations.” Journal of Chemical Theory and Computation 8, no. 11 (November 13, 2012): 4539–45. https://doi.org/10.1021/ct3007327.

Negre, Christian F A, Gabriel E Jara, D Mariano A Vera, Adriana B Pierini, and Cristián G Sánchez. “Detailed Analysis of Water Structure in a Solvent Mediated Electron Tunneling Mechanism.” Journal of Physics: Condensed Matter 23, no. 24 (June 22, 2011): 245305. https://doi.org/10.1088/0953-8984/23/24/245305.

Oviedo, M. Belén, and Cristián G. Sánchez. “Transition Dipole Moments of the Q y Band in Photosynthetic Pigments.” The Journal of Physical Chemistry A 115, no. 44 (November 10, 2011): 12280–85. https://doi.org/10.1021/jp203826q.

Limandri, S., S. Ceppi, G. Tirao, G. Stutz, C.G. Sánchez, and J.A. Riveros. “High Resolution Study of Kβ′ and Kβ1,3 X-Ray Emission Lines from Mn-Compounds.” Chemical Physics 367, no. 2–3 (February 2010): 93–98. https://doi.org/10.1016/j.chemphys.2009.11.001.

Negre, Christian F.A., and Cristián G. Sánchez. “Effect of Molecular Adsorbates on the Plasmon Resonance of Metallic Nanoparticles.” Chemical Physics Letters 494, no. 4–6 (July 2010): 255–59. https://doi.org/10.1016/j.cplett.2010.06.017.

Oviedo, M. Belén, Christian F. A. Negre, and Cristián G. Sánchez. “Dynamical Simulation of the Optical Response of Photosynthetic Pigments.” Physical Chemistry Chemical Physics 12, no. 25 (2010): 6706. https://doi.org/10.1039/b926051j.

Horsfield, A.P., M. Finnis, M. Foulkes, J. LePage, D. Mason, C. Race, A.P. Sutton, et al. “Correlated Electron-Ion Dynamics in Metallic Systems.” Computational Materials Science 44, no. 1 (November 2008): 16–20. https://doi.org/10.1016/j.commatsci.2008.01.055.

Negre, Christian F. A., and Cristián G. Sánchez. “Atomistic Structure Dependence of the Collective Excitation in Metal Nanoparticles.” The Journal of Chemical Physics 129, no. 3 (July 21, 2008): 034710. https://doi.org/10.1063/1.2955451.

Negre, Christian F.A., Pablo A. Gallay, and Cristián G. Sánchez. “Model Non-Linear Nano-Electronic Device.” Chemical Physics Letters 460, no. 1–3 (July 2008): 220–24. https://doi.org/10.1016/j.cplett.2008.06.006.

McEniry, Eunan J, D R Bowler, Daniel Dundas, Andrew P Horsfield, Cristián G Sánchez, and Tchavdar N Todorov. “Dynamical Simulation of Inelastic Quantum Transport.” Journal of Physics: Condensed Matter 19, no. 19 (May 16, 2007): 196201. https://doi.org/10.1088/0953-8984/19/19/196201.

Horsfield, A P, D R Bowler, H Ness, C G Sánchez, T N Todorov, and A J Fisher. “The Transfer of Energy between Electrons and Ions in Solids.” Reports on Progress in Physics 69, no. 4 (April 1, 2006): 1195–1234. https://doi.org/10.1088/0034-4885/69/4/R05.

Stamenova, Maria, Sudhakar Sahoo, Cristián G. Sánchez, Tchavdar N. Todorov, and Stefano Sanvito. “Magnetomechanical Interplay in Spin-Polarized Point Contacts.” Physical Review B 73, no. 9 (March 24, 2006): 094439. https://doi.org/10.1103/PhysRevB.73.094439.

Bowler, D R, Andrew P Horsfield, Cristián G Sánchez, and Tchavdar N Todorov. “Correlated Electron–Ion Dynamics with Open Boundaries: Formalism.” Journal of Physics: Condensed Matter 17, no. 25 (June 29, 2005): 3985–95. https://doi.org/10.1088/0953-8984/17/25/024.

“Correlated Electron–Ion Dynamics: The Excitation of Atomic Motion by Energetic Electrons.” Journal of Physics: Condensed Matter 17, no. 30 (August 3, 2005): 4793–4812. https://doi.org/10.1088/0953-8984/17/30/006.

Sánchez, Cristián G., Elizabeth Santos, and Wolfgang Schmickler. “First-Principles Calculation of the Second Harmonic Response of Ag(111) and Ag(100) Surfaces.” Physical Review B 71, no. 7 (February 4, 2005): 073404. https://doi.org/10.1103/PhysRevB.71.073404.

Liborio, Leandro M, Cristián G Sánchez, Anthony T Paxton, and Michael W Finnis. “Stability of Sr Adatom Model Structures for SrTiO 3 (001) Surface Reconstructions.” Journal of Physics: Condensed Matter 17, no. 23 (June 15, 2005): L223–30. https://doi.org/10.1088/0953-8984/17/23/L01.

Horsfield, Andrew P, D R Bowler, A J Fisher, Tchavdar N Todorov, and Cristián G Sánchez. “Beyond Ehrenfest: Correlated Non-Adiabatic Molecular Dynamics.” Journal of Physics: Condensed Matter 16, no. 46 (November 24, 2004): 8251–66. https://doi.org/10.1088/0953-8984/16/46/012.

Sánchez *, C. G., A. Y. Lozovoi, and A. Alavi. “Field-Evaporation from First-Principles.” Molecular Physics 102, no. 9–10 (May 10, 2004): 1045–55. https://doi.org/10.1080/00268970410001727673.

Leiva, Ezequiel P. M., and C. G. S�nchez. “NEMCA Effect: Why Are the Work Function Changes of the Gas Exposed Catalyst-Electrode Surface One-to-One Related to the Changes in the Catalyst Working Electrode Potential?” Journal of Solid State Electrochemistry 7, no. 9 (September 1, 2003): 588–92. https://doi.org/10.1007/s10008-003-0417-5.

Sánchez, Cristián G. “Molecular Reorientation of Water Adsorbed on Charged Ag(111) Surfaces.” Surface Science 527, no. 1–3 (March 2003): 1–11. https://doi.org/10.1016/S0039-6028(03)00080-3.

Sánchez, C.G., E.P.M. Leiva, and W. Schmickler. “On the Catalytic Activity of Palladium Clusters Generated with the Electrochemical Scanning Tunnelling Microscope.” Electrochemistry Communications 5, no. 7 (July 2003): 584–86. https://doi.org/10.1016/S1388-2481(03)00134-6.

Liu, Zhi-Pan, Xue-Qing Gong, Jorge Kohanoff, Cristián Sanchez, and P. Hu. “Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on T i O 2 Supported Au.” Physical Review Letters 91, no. 26 (December 23, 2003): 266102. https://doi.org/10.1103/PhysRevLett.91.266102.

Sánchez, C. G., S. A. Dassie, and E. P. M. Leiva. “On the Stability of Ag/Au(111) Expanded Structures.” Langmuir 18, no. 17 (August 1, 2002): 6628–32. https://doi.org/10.1021/la020312a.

Sanchez, C. G., E. P. M. Leiva, and J. Kohanoff. “Relevance of Heterometallic Binding Energy for Metal Underpotential Deposition.” Langmuir 17, no. 7 (April 1, 2001): 2219–27. https://doi.org/10.1021/la001639j.

Rojas, M I, and C G Sanchez. “Erratum to: ‘“An Embedded Atom Approach to Underpotential Deposition Phenomena”’ [Surf. Sci. 421 (1999) 59]k.” Surface Science, 2000

Sánchez, C, and E.P.M Leiva. “Cu Underpotential Deposition on Au(111) and Au(100). Can This Be Explained in Terms of the Energetics of the Cu/Au System?” Electrochimica Acta 45, no. 4–5 (November 1999): 691–97. https://doi.org/10.1016/S0013-4686(99)00248-0.

Sánchez, C.G., M.G. Del Pópolo, and E.P.M. Leiva. “An Embedded Atom Approach to Underpotential Deposition Phenomena.” Surface Science 421, no. 1–2 (February 1999): 59–72. https://doi.org/10.1016/S0039-6028(98)00818-8.

Sánchez, C., and E. Leiva. “Underpotential versus Overpotential Deposition: A First-Principles Calculation.” Journal of Electroanalytical Chemistry 458, no. 1–2 (October 1998): 183–89. https://doi.org/10.1016/S0022-0728(98)00357-X

Sanchez, Cristián, and Ezequiel Leiva. “First Principles Calculations of Monolayer Compressibilities.” Electrochimica Acta 44, no. 6–7 (November 1998): 1229–36. https://doi.org/10.1016/S0013-4686(98)00226-6.

Sánchez, Cristián G, Ezequiel P.M Leiva, Sergio A Dassie, and Ana M Baruzzi. “Facilitated Alkali Ion Transfer at the Water|1,2-Dichloroethane Interphase: Ab Initio Calculations Concerning Alkaline Metal Cation–1,10-Phenanthroline Complexes.” Journal of Electroanalytical Chemistry 451, no. 1–2 (July 1998): 111–19. https://doi.org/10.1016/S0022-0728(97)00586-X.