Lista de obras - Run Long - Dominio Público Uruguay

Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection from a PbSe quantum dot into the TiO2 surface

scientific article published on 07 November 2011

Anomalous Temperature-Dependent Charge Recombination in CH3NH3PbI3 Perovskite: Key Roles of Charge Localization and Thermal Effect

scientific article published on 26 August 2019

Asymmetry in the electron and hole transfer at a polymer-carbon nanotube heterojunction

artículo científico publicado en 2014

Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics.

artículo científico publicado en 2014

Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics.

artículo científico publicado en 2017

Correction for Rapid Decoherence Suppresses Charge Recombination in Multilayer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

artículo científico publicado en 2018

Covalent Functionalized Black Phosphorus Greatly Inhibits Nonradiative Charge Recombination: A Time Domain Ab Initio Study

artículo científico publicado en 2020

Covalently Connected Nb4N5-xOx-MoS2 Heterocatalysts with Desired Electron Density to Boost Hydrogen Evolution

artículo científico publicado en 2020

Defects Slow Down Nonradiative Electron-Hole Recombination in TiS3 Nanoribbons: A Time-Domain Ab Initio Study.

artículo científico publicado en 2017

Dimensionality of nanoscale TiO2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle

artículo científico publicado en 2014

Direct Growth of Continuous and Uniform MoS2 Film on SiO2/Si Substrate Catalyzed by Sodium Sulfate

scientific article published on 11 February 2020

Disparity in Photoexcitation Dynamics between Vertical and Lateral MoS2/WSe2 Heterojunctions: Time-Domain Simulation Emphasizes the Importance of Donor-Acceptor Interaction and Band Alignment.

artículo científico publicado en 2017

Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.

artículo científico publicado en 2017

Dopant Control of Electron-Hole Recombination in Cesium-Titanium Halide Double Perovskite by Time Domain Ab Initio Simulation: Codoping Supersedes Monodoping

artículo científico publicado en 2018

Dopants Control Electron-Hole Recombination at Perovskite-TiO₂ Interfaces: Ab Initio Time-Domain Study

artículo científico publicado en 2015

Doping-Induced Charge Localization Suppresses Electron-Hole Recombination in Copper Zinc Tin Sulfide: Quantum Dynamics Combined with Deep Neural Networks Analysis

artículo científico publicado en 2021

Doping-Induced Rapid Decoherence Suppresses Charge Recombination in Mono/Divalent Cation Mixed Perovskites from Nonadiabatic Molecular Dynamics Simulation

artículo científico publicado en 2019

Edge Influence on Charge Carrier Localization and Lifetime in CH3NH3PbBr3 Perovskite: Ab Initio Quantum Dynamics Simulation

artículo científico publicado en 2020

Electronic Structure of Semiconducting and Metallic Tubes in TiO2/Carbon Nanotube Heterojunctions: Density Functional Theory Calculations.

artículo científico publicado en 2013

Energetic and electronic properties of X- (Si, Ge, Sn, Pb) doped TiO2 from first-principles

artículo científico publicado en 2009

Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

scientific article published on 17 September 2019

Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects

artículo científico publicado en 2020

Ferroelectric Polarization Suppresses Nonradiative Electron-Hole Recombination in CH3NH3PbI3 Perovskites: A Time-Domain ab Initio Study

scientific article published on 11 November 2019

First principles studies for formation mechanism and properties of ethylene molecule adsorbing on diamond (100) surface

artículo científico publicado en 2008

First‐principles calculation of electronic structure of V‐doped anatase TiO2 ⬇️

artículo científico publicado el 23 de agosto de 2010

Grain Boundaries Are Benign and Suppress Nonradiative Electron-Hole Recombination in Monolayer Black Phosphorus: A Time-Domain Ab Initio Study

artículo científico publicado en 2018

Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO Despite Fast Charge Recombination: A Time-Domain ab Initio Analysis

artículo científico publicado en 2018

Halide Composition Controls Electron-Hole Recombination in Cesium-Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study

artículo científico publicado en 2018

Hole Localization Inhibits Charge Recombination in Tin-Lead Mixed Perovskites: Time-Domain ab Initio Analysis

artículo científico publicado en 2019

Hybrid density functional theory description of N- and C-doping of NiO

artículo científico publicado en 2011

Hydrogen Passivated Silicon Grain Boundaries Greatly Reduce Charge Recombination for Improved Silicon/Perovskite Tandem Solar Cell Performance: Time Domain Ab Initio Analysis

scientific article published on 01 May 2019

Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

artículo científico publicado en 2019

Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

artículo científico publicado en 2018

Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe2 with Se vacancies

artículo científico publicado en 2020

Interfacial Engineering Determines Band Alignment and Steers Charge Separation and Recombination at an Inorganic Perovskite Quantum Dot/WS2 Junction: A Time Domain Ab Initio Study

scientific article published on 04 March 2019

Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH3NH3PbBr3 Perovskite: Time-Domain Ab Initio Analysis

artículo científico publicado en 2017

Isotopic Exchange Extends Charge Carrier Lifetime in Metal Lead Perovskites by Quantum Dynamics Simulations

scientific article published on 23 November 2020

Layer-Coupled States Facilitate Ultrafast Charge Transfer in a Transition Metal Dichalcogenide Trilayer Heterostructure

artículo científico publicado en 2018

Lead Vacancy Can Explain the Suppressed Nonradiative Electron-Hole Recombination in FAPbI3 Perovskite under Iodine-Rich Condition: A Time-Domain Ab Initio Study

scientific article published on 02 November 2018

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis.

artículo científico publicado en 2018

Mixed Cs and FA Cations Slow Electron-Hole Recombination in FAPbI3 Perovskites by Time-Domain Ab Initio Study: Lattice Contraction versus Octahedral Tilting

scientific article published on 30 January 2019

Moderate Humidity Delays Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments.

artículo científico publicado en 2016

New Insights into the Band‐Gap Narrowing of (N, P)‐Codoped TiO2 from Hybrid Density Functional Theory Calculations ⬇️

artículo científico publicado el 4 de agosto de 2011

Nonradiative Electron--Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study.

artículo científico publicado en 2016

Oxidation Notably Accelerates Nonradiative Electron-Hole Recombination in MoS2 by Different Mechanisms: Time-Domain Ab Initio Analysis

scientific article published on 30 April 2020

Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis

scientific article published on 01 February 2020

Photo-induced charge separation across the graphene-TiO2 interface is faster than energy losses: a time-domain ab initio analysis

artículo científico publicado en 2012

Photoinduced Localized Hole Delays Nonradiative Electron-Hole Recombination in Cesium-Lead Halide Perovskites: A Time-Domain Ab Initio Analysis

artículo científico publicado en 2018

Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction.

artículo científico publicado en 2016

Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO2

artículo científico publicado en 2020

Rapid Decoherence Induced by Light Expansion Suppresses Charge Recombination in Mixed Cation Perovskites: Time-Domain ab Initio Analysis

scientific article published on 12 February 2020

Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

artículo científico publicado en 2018

Selective Excitation of Atomic-Scale Dynamics by Coherent Exciton Motion in the Non-Born-Oppenheimer Regime

artículo científico publicado en 2013

Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis

scientific article published on 03 December 2019

Structural, Electronic, and Optical Properties of Oxygen Defects in Zn3N2

artículo científico publicado en 2007

Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis.

artículo científico publicado en 2017

Superoxide/Peroxide Chemistry Extends Charge Carriers' Lifetime but Undermines Chemical Stability of CH3NH3PbI3 Exposed to Oxygen: Time-Domain ab Initio Analysis

scientific article published on 27 March 2019

Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis

scientific article published on 04 September 2019

Symmetry Breaking at MAPbI3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis

scientific article published on 25 March 2019

Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment

artículo científico publicado en 2015

Time-Domain ab Initio Modeling of Electron-Phonon Relaxation in High-Temperature Cuprate Superconductors.

artículo científico publicado en 2016

Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces

artículo científico publicado en 2015

Understanding the Electronic Structures of Graphene Quantum Dot Physisorption and Chemisorption onto the TiO2 (110) Surface: A First‐Principles Calculation ⬇️

artículo científico publicado el 30 de enero de 2013

Unravelling the Effects of A-Site Cations on Nonradiative Electron-Hole Recombination in Lead Bromide Perovskites: Time-Domain ab Initio Analysis

artículo científico publicado en 2018

Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation

artículo científico publicado en 2016

Unravelling the Effects of Pressure-Induced Suppressed Electron-Hole Recombination in CsPbBr3 Perovskite: Time-Domain ab Initio Analysis

scientific article published on 22 July 2019

Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH3NH3PbI3 perovskite: a time-domain ab initio study

artículo científico publicado en 2019

Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS<sub>2</sub> and Gold

artículo científico publicado en 2020

Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis

artículo científico publicado en 2018

Why Silicon Doping Accelerates Electron Polaron Diffusion in Hematite

scientific article published on 16 December 2019

Lista de obras de Run Long

Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection from a PbSe quantum dot into the TiO2 surface

Anomalous Temperature-Dependent Charge Recombination in CH3NH3PbI3 Perovskite: Key Roles of Charge Localization and Thermal Effect

Asymmetry in the electron and hole transfer at a polymer-carbon nanotube heterojunction

Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics.

Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics.

Correction for Rapid Decoherence Suppresses Charge Recombination in Multilayer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

Covalent Functionalized Black Phosphorus Greatly Inhibits Nonradiative Charge Recombination: A Time Domain Ab Initio Study

Covalently Connected Nb4N5-xOx-MoS2 Heterocatalysts with Desired Electron Density to Boost Hydrogen Evolution

Defects Slow Down Nonradiative Electron-Hole Recombination in TiS3 Nanoribbons: A Time-Domain Ab Initio Study.

Dimensionality of nanoscale TiO2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle

Direct Growth of Continuous and Uniform MoS2 Film on SiO2/Si Substrate Catalyzed by Sodium Sulfate

Disparity in Photoexcitation Dynamics between Vertical and Lateral MoS2/WSe2 Heterojunctions: Time-Domain Simulation Emphasizes the Importance of Donor-Acceptor Interaction and Band Alignment.

Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.

Dopant Control of Electron-Hole Recombination in Cesium-Titanium Halide Double Perovskite by Time Domain Ab Initio Simulation: Codoping Supersedes Monodoping

Dopants Control Electron-Hole Recombination at Perovskite-TiO₂ Interfaces: Ab Initio Time-Domain Study

Doping-Induced Charge Localization Suppresses Electron-Hole Recombination in Copper Zinc Tin Sulfide: Quantum Dynamics Combined with Deep Neural Networks Analysis

Doping-Induced Rapid Decoherence Suppresses Charge Recombination in Mono/Divalent Cation Mixed Perovskites from Nonadiabatic Molecular Dynamics Simulation

Edge Influence on Charge Carrier Localization and Lifetime in CH3NH3PbBr3 Perovskite: Ab Initio Quantum Dynamics Simulation

Electronic Structure of Semiconducting and Metallic Tubes in TiO2/Carbon Nanotube Heterojunctions: Density Functional Theory Calculations.

Energetic and electronic properties of X- (Si, Ge, Sn, Pb) doped TiO2 from first-principles

Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects

Ferroelectric Polarization Suppresses Nonradiative Electron-Hole Recombination in CH3NH3PbI3 Perovskites: A Time-Domain ab Initio Study

First principles studies for formation mechanism and properties of ethylene molecule adsorbing on diamond (100) surface

First‐principles calculation of electronic structure of V‐doped anatase TiO2 ⬇️

Grain Boundaries Are Benign and Suppress Nonradiative Electron-Hole Recombination in Monolayer Black Phosphorus: A Time-Domain Ab Initio Study

Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO Despite Fast Charge Recombination: A Time-Domain ab Initio Analysis

Halide Composition Controls Electron-Hole Recombination in Cesium-Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study

Hole Localization Inhibits Charge Recombination in Tin-Lead Mixed Perovskites: Time-Domain ab Initio Analysis

Hybrid density functional theory description of N- and C-doping of NiO

Hydrogen Passivated Silicon Grain Boundaries Greatly Reduce Charge Recombination for Improved Silicon/Perovskite Tandem Solar Cell Performance: Time Domain Ab Initio Analysis

Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe2 with Se vacancies

Interfacial Engineering Determines Band Alignment and Steers Charge Separation and Recombination at an Inorganic Perovskite Quantum Dot/WS2 Junction: A Time Domain Ab Initio Study

Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH3NH3PbBr3 Perovskite: Time-Domain Ab Initio Analysis

Isotopic Exchange Extends Charge Carrier Lifetime in Metal Lead Perovskites by Quantum Dynamics Simulations

Layer-Coupled States Facilitate Ultrafast Charge Transfer in a Transition Metal Dichalcogenide Trilayer Heterostructure

Lead Vacancy Can Explain the Suppressed Nonradiative Electron-Hole Recombination in FAPbI3 Perovskite under Iodine-Rich Condition: A Time-Domain Ab Initio Study

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis.

Mixed Cs and FA Cations Slow Electron-Hole Recombination in FAPbI3 Perovskites by Time-Domain Ab Initio Study: Lattice Contraction versus Octahedral Tilting

Moderate Humidity Delays Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments.

New Insights into the Band‐Gap Narrowing of (N, P)‐Codoped TiO2 from Hybrid Density Functional Theory Calculations ⬇️

Nonradiative Electron--Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study.

Oxidation Notably Accelerates Nonradiative Electron-Hole Recombination in MoS2 by Different Mechanisms: Time-Domain Ab Initio Analysis

Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis

Photo-induced charge separation across the graphene-TiO2 interface is faster than energy losses: a time-domain ab initio analysis

Photoinduced Localized Hole Delays Nonradiative Electron-Hole Recombination in Cesium-Lead Halide Perovskites: A Time-Domain Ab Initio Analysis

Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction.

Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO2

Rapid Decoherence Induced by Light Expansion Suppresses Charge Recombination in Mixed Cation Perovskites: Time-Domain ab Initio Analysis

Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

Selective Excitation of Atomic-Scale Dynamics by Coherent Exciton Motion in the Non-Born-Oppenheimer Regime

Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis

Structural, Electronic, and Optical Properties of Oxygen Defects in Zn3N2

Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis.

Superoxide/Peroxide Chemistry Extends Charge Carriers' Lifetime but Undermines Chemical Stability of CH3NH3PbI3 Exposed to Oxygen: Time-Domain ab Initio Analysis

Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis

Symmetry Breaking at MAPbI3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis

Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment

Time-Domain ab Initio Modeling of Electron-Phonon Relaxation in High-Temperature Cuprate Superconductors.

Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces

Understanding the Electronic Structures of Graphene Quantum Dot Physisorption and Chemisorption onto the TiO2 (110) Surface: A First‐Principles Calculation ⬇️

Unravelling the Effects of A-Site Cations on Nonradiative Electron-Hole Recombination in Lead Bromide Perovskites: Time-Domain ab Initio Analysis

Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation

Unravelling the Effects of Pressure-Induced Suppressed Electron-Hole Recombination in CsPbBr3 Perovskite: Time-Domain ab Initio Analysis

Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH3NH3PbI3 perovskite: a time-domain ab initio study

Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS<sub>2</sub> and Gold

Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis

Why Silicon Doping Accelerates Electron Polaron Diffusion in Hematite