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Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
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Correlated Cs-Octahedra Motion Governs Structural Stability and Nonradiative Charge Recombination in CsPbBr 3 Perovskites
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c01907openalex-snapshot
Regulating the Vacancy Chemical Environment to Accelerate Hole Transfer and Suppress Charge Recombination at the MAPbI3/NiO Interface: A Quantum Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c02529openalex-snapshot
Nuclear Quantum Effects Suppress Nonradiative Recombination in Hybrid Perovskites beyond Isotope Mass Effects
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b00194openalex-snapshot
How the Number of Layers and Relative Position Modulate the Interlayer Electron Transfer in π-Stacked 2D Materials
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02185openalex-snapshot
Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b02779openalex-snapshot
Disparity in Photoexcitation Dynamics between Vertical and Lateral MoS2/WSe2 Heterojunctions: Time-Domain Simulation Emphasizes the Importance of Donor–Acceptor Interaction and Band Alignment
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b00177openalex-snapshot
Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron–Hole Recombination: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b00446openalex-snapshot
Halide Composition Controls Electron–Hole Recombination in Cesium–Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01266openalex-snapshot
Photoinduced Localized Hole Delays Nonradiative Electron–Hole Recombination in Cesium–Lead Halide Perovskites: A Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b03356openalex-snapshot
Dopant Control of Electron–Hole Recombination in Cesium–Titanium Halide Double Perovskite by Time Domain Ab Initio Simulation: Codoping Supersedes Monodoping
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b03729openalex-snapshot
Mixed Cs and FA Cations Slow Electron–Hole Recombination in FAPbI3 Perovskites by Time-Domain Ab Initio Study: Lattice Contraction versus Octahedral Tilting
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b00641openalex-snapshot
Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b00763openalex-snapshot
Symmetry Breaking at MAPbI3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01330openalex-snapshot
Doping-Induced Rapid Decoherence Suppresses Charge Recombination in Mono/Divalent Cation Mixed Perovskites from Nonadiabatic Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01678openalex-snapshot
Unravelling the Effects of Pressure-Induced Suppressed Electron–Hole Recombination in CsPbBr3 Perovskite: Time-Domain ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02201openalex-snapshot
Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02620openalex-snapshot
Suppression of Electron–Hole Recombination by Intrinsic Defects in 2D Monoelemental Material
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b02931openalex-snapshot
Ferroelectric Polarization Suppresses Nonradiative Electron–Hole Recombination in CH3NH3PbI3 Perovskites: A Time-Domain ab Initio Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b03884openalex-snapshot
Control of Charge Carrier Dynamics in Plasmonic Au Films by TiOx Substrate Stoichiometry
inferred← citeshttps://doi.org/10.1021/acs.nanolett.0c01519openalex-snapshot
Excitonic Effect Drives Ultrafast Dynamics in van der Waals Heterostructures
inferred← citeshttps://doi.org/10.1021/acs.nanolett.3c03570openalex-snapshot
Substrate Ferroelectric Proximity Effects Have a Strong Influence on Charge Carrier Lifetime in Black Phosphorus
inferred← citeshttps://doi.org/10.1021/acs.nanolett.4c00245openalex-snapshot
Nuclear Quantum Effects Accelerate Charge Recombination but Boost the Stability of Inorganic Perovskites in Mild Humidity
inferred← citeshttps://doi.org/10.1021/acs.nanolett.5b01707openalex-snapshot
Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1021/acs.nanolett.5b05264openalex-snapshot
Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction
inferred← citeshttps://doi.org/10.1021/acs.nanolett.8b00035openalex-snapshot
Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acs.nanolett.8b03005openalex-snapshot
New Pathway for Hot Electron Relaxation in Two-Dimensional Heterostructures
inferred← citeshttps://doi.org/10.1021/acs.nanolett.9b00647openalex-snapshot
Coexistence of Different Charge-Transfer Mechanisms in the Hot-Carrier Dynamics of Hybrid Plasmonic Nanomaterials
inferred← citeshttps://doi.org/10.1021/acsaem.9b00220openalex-snapshot
Chlorine Passivation of Grain Boundary Suppresses Electron–Hole Recombination in CsPbBr3 Perovskite by Nonadiabatic Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acsami.7b12535openalex-snapshot
Strong Influence of Ti Adhesion Layer on Electron–Phonon Relaxation in Thin Gold Films: Ab Initio Nonadiabatic Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acsami.9b12478openalex-snapshot
Anomalous Temperature-Dependent Charge Recombination in CH3NH3PbI3 Perovskite: Key Roles of Charge Localization and Thermal Effect
inferred← citeshttps://doi.org/10.1021/acscatal.2c01599openalex-snapshot
Understanding Competitive Photo-Induced Molecular Oxygen Dissociation and Desorption Dynamics atop a Reduced Rutile TiO2(110) Surface: A Time-Domain Ab Initio Study
inferred← citeshttps://doi.org/10.1021/acscatal.5c02928openalex-snapshot
Surface Reconstruction Promotes CO2 Activation on the SrTiO3(001) Surface: Insight from Quantum Dynamics
inferred← citeshttps://doi.org/10.1021/acsenergylett.0c02136openalex-snapshot
Atomic Model for Alkali Metal Passivation of Point Defects at Perovskite Grain Boundaries
inferred← citeshttps://doi.org/10.1021/acsenergylett.7b00183openalex-snapshot
Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study
inferred← citeshttps://doi.org/10.1021/acsenergylett.8b01191openalex-snapshot
Increased Lattice Stiffness Suppresses Nonradiative Charge Recombination in MAPbI3 Doped with Larger Cations: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/acsnano.3c06473openalex-snapshot
Ultrafast Charge Transfer and Recombination Dynamics in Monolayer–Multilayer WSe2 Junctions Revealed by Time-Resolved Photoemission Electron Microscopy
inferred← citeshttps://doi.org/10.1021/acsnano.4c05638openalex-snapshot
Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights
inferred← citeshttps://doi.org/10.1021/acsnano.5b03255openalex-snapshot
Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots
inferred← citeshttps://doi.org/10.1021/acsnano.5b05843openalex-snapshot
Dopants Control Electron–Hole Recombination at Perovskite–TiO2 Interfaces: Ab Initio Time-Domain Study
inferred← citeshttps://doi.org/10.1021/acsnano.6c06727openalex-snapshot
Nonadiabatic Dynamics of Photoinduced Hydrogen Dissociation on Plasmonic Au Nanoparticles: How Hot Carrier Excitation Leads to Bond Breaking
inferred← citeshttps://doi.org/10.1021/bk-2019-1331.ch006openalex-snapshot
Phonon-Mediated Ultrafast Hole Transfer from Photoexcited CdSe Quantum Dots to Black Dye
inferred← citeshttps://doi.org/10.1021/cr3004899openalex-snapshot
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
inferred← citeshttps://doi.org/10.1021/cr500055qopenalex-snapshot
Theoretical Studies on Anatase and Less Common TiO2Phases: Bulk, Surfaces, and Nanomaterials
inferred← citeshttps://doi.org/10.1021/ct400641nopenalex-snapshot
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
inferred← citeshttps://doi.org/10.1021/ct5004093openalex-snapshot
Charge Transfer, Luminescence, and Phonon Bottleneck in TiO2Nanowires Computed by Eigenvectors of Liouville Superoperator
inferred← citeshttps://doi.org/10.1021/ja2085806openalex-snapshot
Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2 Surface
inferred← citeshttps://doi.org/10.1021/ja3063953openalex-snapshot
Photo-induced Charge Separation across the Graphene–TiO2 Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/ja400033gopenalex-snapshot
Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study
inferred← citeshttps://doi.org/10.1021/ja408936jopenalex-snapshot
Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/ja411800nopenalex-snapshot
Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface
inferred← citeshttps://doi.org/10.1021/jacs.1c04442openalex-snapshot
Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain
inferred← citeshttps://doi.org/10.1021/jacs.2c00319openalex-snapshot
Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study
inferred← citeshttps://doi.org/10.1021/jacs.2c10643openalex-snapshot
Photolysis versus Photothermolysis of N2O on a Semiconductor Surface Revealed by Nonadiabatic Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/jacs.2c12903openalex-snapshot
Rapid Interlayer Charge Separation and Extended Carrier Lifetimes due to Spontaneous Symmetry Breaking in Organic and Mixed Organic–Inorganic Dion–Jacobson Perovskites
inferred← citeshttps://doi.org/10.1021/jacs.4c05191openalex-snapshot
Compression of Organic Molecules Coupled with Hydrogen Bonding Extends the Charge Carrier Lifetime in BA2SnI4
inferred← citeshttps://doi.org/10.1021/jacs.4c06654openalex-snapshot
Nonadiabatic Molecular Dynamics in Momentum Space Beyond Harmonic Approximation: Hot Electron Relaxation in Photoexcited Black Phosphorus
inferred← citeshttps://doi.org/10.1021/jacs.4c12634openalex-snapshot
Self-passivation of Halide Interstitial Defects by Organic Cations in Hybrid Lead-Halide Perovskites: Ab Initio Quantum Dynamics
inferred← citeshttps://doi.org/10.1021/jacs.5c08630openalex-snapshot
Passivation of Hydrogen Interstitials in Metal Halide Perovskites: A Time-Domain Ab Initio Study
inferred← citeshttps://doi.org/10.1021/jacs.6b00645openalex-snapshot
Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation
inferred← citeshttps://doi.org/10.1021/jacs.6b08082openalex-snapshot
Laser-Induced Explosion of Nitrated Carbon Nanotubes: Nonadiabatic and Reactive Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jacs.6b09598openalex-snapshot
Donor–Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding
inferred← citeshttps://doi.org/10.1021/jacs.6c11795openalex-snapshot
Anisotropic Defect-Induced Orbital Reordering Enables Coherent Charge Redistribution and Selective Photocatalytic CO2 Reduction in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jacs.7b02121openalex-snapshot
Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/jacs.9b06046openalex-snapshot
Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder
inferred← citeshttps://doi.org/10.1021/jacsau.1c00508openalex-snapshot
CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO2(110) Surface
inferred← citeshttps://doi.org/10.1021/jacsau.6c00612openalex-snapshot
Spin-State Control of CO2 Photoreduction on Defective TiO2: Decoupling Hydrogenation Selectivity and Charge Recombination
inferred← citeshttps://doi.org/10.1021/jp201408mopenalex-snapshot
Shape and Temperature Dependence of Hot Carrier Relaxation Dynamics in Spherical and Elongated CdSe Quantum Dots
inferred← citeshttps://doi.org/10.1021/jp205187aopenalex-snapshot
Study of Interfacial Charge Transfer Bands and Electron Recombination in the Surface Complexes of TCNE, TCNQ, and TCNAQ with TiO2
inferred← citeshttps://doi.org/10.1021/jp206594eopenalex-snapshot
Theoretical Study of Electron–Phonon Relaxation in PbSe and CdSe Quantum Dots: Evidence for Phonon Memory
inferred← citeshttps://doi.org/10.1021/jp212286ropenalex-snapshot
Dipole-Assisted Charge Separation in Organic–Inorganic Hybrid Photovoltaic Heterojunctions: Insight from First-Principles Simulations
inferred← citeshttps://doi.org/10.1021/jp303361yopenalex-snapshot
Time-Domain Ab Initio Study of Phonon-Induced Relaxation of Plasmon Excitations in a Silver Quantum Dot
inferred← citeshttps://doi.org/10.1021/jp5038602openalex-snapshot
Electronically Nonadiabatic Dynamics in Singlet Fission: A Quasi-Classical Trajectory Simulation
inferred← citeshttps://doi.org/10.1021/jp5080658openalex-snapshot
Theoretical Insights into the Impact of Ru Catalyst Anchors on the Efficiency of Photocatalytic CO 2 Reduction on Ta 2 O 5
inferred← citeshttps://doi.org/10.1021/jp5110278openalex-snapshot
Size and Temperature Dependence of Electron Transfer between CdSe Quantum Dots and a TiO2 Nanobelt
inferred← citeshttps://doi.org/10.1021/jz200513hopenalex-snapshot
Nonspectral Methods for Solving the Schrödinger Equation for Electronic and Vibrational Problems
inferred← citeshttps://doi.org/10.1021/jz301878yopenalex-snapshot
Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study
inferred← citeshttps://doi.org/10.1021/jz500565vopenalex-snapshot
Fast Energy Relaxation by Trap States Decreases Electron Mobility in TiO2 Nanotubes: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/jz500980qopenalex-snapshot
Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations
inferred← citeshttps://doi.org/10.1021/jz5013627openalex-snapshot
Minimizing Electron–Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis
inferred← citeshttps://doi.org/10.1021/nl404352aopenalex-snapshot
Dimensionality of Nanoscale TiO2 Determines the Mechanism of Photoinduced Electron Injection from a CdSe Nanoparticle
inferred← citeshttps://doi.org/10.1021/nl500792aopenalex-snapshot
Asymmetry in the Electron and Hole Transfer at a Polymer–Carbon Nanotube Heterojunction
inferred← citeshttps://doi.org/10.1021/nl5046268openalex-snapshot
Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment
inferred← citeshttps://doi.org/10.1038/s41467-019-09872-wopenalex-snapshot
Ultrafast charge transfer coupled with lattice phonons in two-dimensional covalent organic frameworks
inferred← citeshttps://doi.org/10.1038/s41467-023-38343-6openalex-snapshot
Single-atomic-site platinum steers photogenerated charge carrier lifetime of hematite nanoflakes for photoelectrochemical water splitting
inferred← citeshttps://doi.org/10.1038/s41524-021-00663-wopenalex-snapshot
Unraveling energy and charge transfer in type-II van der Waals heterostructures
inferred← citeshttps://doi.org/10.1038/s41524-022-00814-7openalex-snapshot
Photoinduced small electron polarons generation and recombination in hematite
inferred← citeshttps://doi.org/10.1039/c2cp40347aopenalex-snapshot
Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study
inferred← citeshttps://doi.org/10.1039/c2cp43448bopenalex-snapshot
Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO 2
inferred← citeshttps://doi.org/10.1039/c2nr11398hopenalex-snapshot
Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals
inferred← citeshttps://doi.org/10.1039/c3cp51127hopenalex-snapshot
Remarks on time-dependent [current]-density functional theory for open quantum systems
inferred← citeshttps://doi.org/10.1039/c6cp06827hopenalex-snapshot
Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state
inferred← citeshttps://doi.org/10.1039/c8nr02544dopenalex-snapshot
Ultrafast, asymmetric charge transfer and slow charge recombination in porphyrin/CNT composites demonstrated by time-domain atomistic simulation
inferred← citeshttps://doi.org/10.1039/c9nh00717bopenalex-snapshot
Ferroelastic domains drive charge separation and suppress electron–hole recombination in all-inorganic halide perovskites: time-domain ab initio analysis
inferred← citeshttps://doi.org/10.1039/c9sc02353dopenalex-snapshot
Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH 3 NH 3 PbI 3 perovskite: a time-domain ab initio study
inferred← citeshttps://doi.org/10.1039/d0ta01944eopenalex-snapshot
Charge localization control of electron–hole recombination in multilayer two-dimensional Dion–Jacobson hybrid perovskites
inferred← citeshttps://doi.org/10.1039/d0ta08712bopenalex-snapshot
Unraveling the quantum dynamics origin of high photocatalytic activity in nitrogen-doped anatase TiO 2 : time-domain ab initio analysis
inferred← citeshttps://doi.org/10.1039/d1cp01008eopenalex-snapshot
Interfacial photoinduced carrier dynamics tuned by polymerization of coronene molecules encapsulated in carbon nanotubes: bridging type-I and type-II heterojunctions
inferred← citeshttps://doi.org/10.1039/d1ee02131aopenalex-snapshot
Atomistic origin of lattice softness and its impact on structural and carrier dynamics in three dimensional perovskites
inferred← citeshttps://doi.org/10.1039/d1nr07732eopenalex-snapshot
Correlated organic–inorganic motion enhances stability and charge carrier lifetime in mixed halide perovskites
inferred← citeshttps://doi.org/10.1039/d1ta10788gopenalex-snapshot
The twist angle has weak influence on charge separation and strong influence on recombination in the MoS 2 /WS 2 bilayer: ab initio quantum dynamics
inferred← citeshttps://doi.org/10.1039/d2tc04629fopenalex-snapshot
Review on the promising roles of alkali metals toward highly efficient perovskite light-emitting diodes
inferred← citeshttps://doi.org/10.1039/d3cp05217fopenalex-snapshot
Blocking recombination centers by controlling the charge density of a sulfur vacancy in antimony trisulfide
inferred← citeshttps://doi.org/10.1039/d3ta00149kopenalex-snapshot
Hot carrier relaxation dynamics in non-stoichiometric CdSe quantum dots: computational insights
inferred← citeshttps://doi.org/10.1039/d3ta02198jopenalex-snapshot
Twist angle can expand charge carrier diffusion length in bilayer black phosphorus: ab initio quantum dynamics
inferred← citeshttps://doi.org/10.1039/d4cp01678eopenalex-snapshot
Effect of Sb–Bi alloying on electron–hole recombination time of Cs 2 AgBiBr 6 double perovskite
inferred← citeshttps://doi.org/10.1039/d4cp03565hopenalex-snapshot
Synergizing between interband and intraband defect states in prolonging the charge carrier lifetime of InSe/SiH heterojunctions
inferred← citeshttps://doi.org/10.1039/d4ta04750hopenalex-snapshot
Enhancement of hole capture and water dissociation on rutile TiO 2 (110) by intermolecular hydrogen bonding: time-domain ab initio study
inferred← citeshttps://doi.org/10.1063/1.4801511openalex-snapshot
Calculation of non-adiabatic coupling vectors in a local-orbital basis set
inferred← citeshttps://doi.org/10.1063/1.4943006openalex-snapshot
A multi-state trajectory method for non-adiabatic dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.5026027openalex-snapshot
Development of effective stochastic potential method using random matrix theory for efficient conformational sampling of semiconductor nanoparticles at non-zero temperatures
inferred← citeshttps://doi.org/10.1063/1.5096901openalex-snapshot
Thin Ti adhesion layer breaks bottleneck to hot hole relaxation in Au films
inferred← citeshttps://doi.org/10.1063/1.5122770openalex-snapshot
A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation
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