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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, 2020-07, Vol.16 (7), p.4454-4469

2020

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Atomistic Insights into Chemical Interface Damping of Surface Plasmon Excitations in Silver Nanoclusters

Journal of physical chemistry. C, 2016-10, Vol.120 (42), p.24389-24399

2016

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Trap-Door-Like Irreversible Photoinduced Charge Transfer in a Donor–Acceptor Complex

The journal of physical chemistry letters, 2018-06, Vol.9 (12), p.3517-3524

2018

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Interplay between Intra- and Interband Transitions Associated with the Plasmon-Induced Hot Carrier Generation Process in Silver and Gold Nanoclusters

Journal of physical chemistry. C, 2020-01, Vol.124 (2), p.1631-1639

2020

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Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy

The journal of physical chemistry letters, 2018-08, Vol.9 (15), p.4355-4359

2018

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Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures

Nano letters, 2022-02, Vol.22 (3), p.911-917

2022

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Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates

Journal of the American Chemical Society, 2014-11, Vol.136 (46), p.16420-16429

2014

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UV Photofragmentation of Cold Cytosine–M+ Complexes (M+: Na+, K+, Ag+)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (36), p.7744-7750

2019

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Simulation of Impulsive Vibrational Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (10), p.2065-2072

2019

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Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions

Journal of physical chemistry. C, 2019-05, Vol.123 (20), p.12542-12555

2019

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Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex

Journal of physical chemistry. C, 2012-07, Vol.116 (28), p.14748-14753

2012

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Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters

Journal of physical chemistry. C, 2016-10, Vol.120 (42), p.24409-24416

2016

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Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells

The journal of physical chemistry letters, 2012-09, Vol.3 (18), p.2548-2555

2012

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Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations

Nanoscale, 2024-10

2024

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Configurational Behavior and Conductance of Alkanedithiol Molecular Wires from Accelerated Dynamics Simulations

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4539-4545

2012

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Beyond Ehrenfest: correlated non-adiabatic molecular dynamics

Journal of physics. Condensed matter, 2004-11, Vol.16 (46), p.8251-8266

2004

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Quantum efficiency of the photo-induced electronic transfer in dye-TiO 2 complexes

Physical chemistry chemical physics : PCCP, 2018-10, Vol.20 (41), p.26280-26287

2018

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Correlated electron–ion dynamics: the excitation of atomic motion by energetic electrons

Journal of physics. Condensed matter, 2005-08, Vol.17 (30), p.4793-4812

2005

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Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

Journal of physics. Condensed matter, 2005-06, Vol.17 (23), p.L223-L230

2005

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A theoretical study of the optical properties of nanostructured TiO 2

Journal of physics. Condensed matter, 2013-03, Vol.25 (11), p.115304

2013

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No benefit of Interfant protocols compared to BFM‐based protocols for infants with acute lymphoblastic leukemia. Results from an institution in Argentina

Pediatric blood & cancer, 2020-10, Vol.67 (10), p.e28624-n/a

2020

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Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters

Nanoscale, 2019-04, Vol.11 (17), p.864-8615

2019

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Plasmon-Induced Hot Carriers: An Atomistic Perspective of the First Tens of Femtoseconds

Journal of physical chemistry. C, 2022-06, Vol.126 (24), p.10015-10023

2022

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Data-driven approach for benchmarking DFTB-approximate excited state methods

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (5), p.3789-3798

2023

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Transition Dipole Moments of the Q y Band in Photosynthetic Pigments

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (44), p.12280-12285

2011

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A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Atomistic Insights into Chemical Interface Damping of Surface Plasmon Excitations in Silver Nanoclusters

Trap-Door-Like Irreversible Photoinduced Charge Transfer in a Donor–Acceptor Complex

Interplay between Intra- and Interband Transitions Associated with the Plasmon-Induced Hot Carrier Generation Process in Silver and Gold Nanoclusters

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy

Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures

Photoelectrochemical Hole Injection Revealed in Polyoxotitanate Nanocrystals Functionalized with Organic Adsorbates

UV Photofragmentation of Cold Cytosine–M+ Complexes (M+: Na+, K+, Ag+)

Simulation of Impulsive Vibrational Spectroscopy

Driven Liouville–von Neumann Equation for Quantum Transport and Multiple-Probe Green’s Functions

Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex

Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters

Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells

Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations

Configurational Behavior and Conductance of Alkanedithiol Molecular Wires from Accelerated Dynamics Simulations

Beyond Ehrenfest: correlated non-adiabatic molecular dynamics

Quantum efficiency of the photo-induced electronic transfer in dye-TiO 2 complexes

Correlated electron–ion dynamics: the excitation of atomic motion by energetic electrons

Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

A theoretical study of the optical properties of nanostructured TiO 2

No benefit of Interfant protocols compared to BFM‐based protocols for infants with acute lymphoblastic leukemia. Results from an institution in Argentina

Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters

Plasmon-Induced Hot Carriers: An Atomistic Perspective of the First Tens of Femtoseconds

Data-driven approach for benchmarking DFTB-approximate excited state methods

Transition Dipole Moments of the Q y Band in Photosynthetic Pigments

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