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Identifying and Passivating Killer Defects in Pb-Free Double Cs2AgBiBr6 Perovskite

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Tuning of Optoelectronic Characteristics of Quinoxalineimide-based Novel Non-Fullerene Acceptors for Organic Photovoltaic Applications

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Detrimental Defect Cooperativity at TiO2/CH3NH3PbI3 Interface: Decreased Stability, Enhanced Ion Diffusion, and Reduced Charge Lifetime and Transport

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Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices

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Material research from the viewpoint of functional motifs

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Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Inverse Fast Fourier Transform

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Enhancement of Photocatalytic and Photoelectrochemical Performance of ZnO by Mg Doping: Experimental and Density Functional Theory Insights

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Nonradiative Charge Recombination Dynamics in Fully Hydroxylated Hematite Surface: A Time-Domain Ab Initio Study

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Surface Hopping with Reliable Wave Function by Introducing Auxiliary Wave Packets to Trajectory Branching

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Rashba Band Splitting and Bulk Photovoltaic Effect Induced by Halogen Bonds in Hybrid Layered Perovskites

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Ab initio calculations of the properties of defective CsSnCl3: The role of anion-cation pair defect

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Tuning Octahedral Tilting by Doping to Prevent Detrimental Phase Transition and Extend Carrier Lifetime in Organometallic Perovskites

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Observation of electron–phonon coupling and linear dichroism in PL spectra of ultra-small CsPbBr3 nanoparticle solution

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Control of excited state carrier lifetime of ZnV2O6 photocatalyst by g-C3N4 non-adiabatic molecular dynamics analysis

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Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting

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Stable molecular dynamics simulations of halide perovskites from a temperature-ensemble gradient-domain machine learning approach

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Facile Removal of Bulk Oxygen Vacancy Defects in Metal Oxides Driven by Hydrogen-Dopant Evaporation

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Nuclear Quantum Effects Accelerate Hot Carrier Relaxation but Slow Down Recombination in Metal Halide Perovskites

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Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics

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Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain ab initio Nonadiabatic Molecular Dynamics Simulations

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Chemical passivation of methylammonium fragments eliminates traps, extends charge lifetimes, and restores structural stability of CH3NH3PbI3 perovskite

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Luminescent perovskite quantum dots: Progress in fabrication, modelling and machine learning approaches for advanced photonic and quantum computing applications

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Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics

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Self-passivation of Halide Interstitial Defects by Organic Cations in Hybrid Lead-Halide Perovskites: Ab Initio Quantum Dynamics

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Comprehensive Insights into the Family of Atomically Thin 2D‐Materials for Diverse Photocatalytic Applications

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Intrinsic electric field regulated photoexcited charge carrier transfer at the interface of GeC/MoSSe heterostructure

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Ag–Bi Charge Redistribution Creates Deep Traps in Defective Cs2AgBiBr6: Machine Learning Analysis of Density Functional Theory

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Importance Sampling for Equilibrium Properties in Non-Adiabatic Systems: Application to Anomalous Interfacial Charge Transfer

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Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene

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Enhancing Interlayer Charge Transport of Two-Dimensional Perovskites by Structural Stabilization via Fluorine Substitution

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ACS Appl. Mater. Interfaces, 2025, 17, 2032
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CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO2(110) Surface

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Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

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How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics?

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Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

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Ab initio quantum dynamics of plasmonic charge carriers

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Coherent Multidimensional Spectroscopy Reveals Hot Exciton Cooling Landscapes in CsPbBr3 Quantum Dots

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Stochastic Charge-Transfer Excitons in 2D Metal-Halide Perovskites

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Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk

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Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses

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Improved Carrier Separation and Recombination by Ferroelectric Polarization in the CuBiP2Se6/C2N Heterostructure: A Nonadiabatic Molecular Dynamics Study

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Ultrafast Charge Transfer and Delayed Recombination in a Type-II Ni3TeO6/MoSi2N4 Heterostructure: A Time-Domain Ab Initio Study

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Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics

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Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics

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Breaking the Condon Approximation for Light Emission from Metal Halide Perovskite Nanocrystals

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Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study

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Enhanced high-temperature iodine capture through band-edge control in covalent organic frameworks

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Unveiling the Influence of Additive Acidity on the Long-Term Stability of Perovskite Solar Cells

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Photocarrier-induced persistent structural polarization in soft-lattice lead halide perovskites

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Crystalline Phases Regulate Electronic Trap States at Defective Surfaces of Lead Halide Perovskites

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Self-Passivation at the SnO2/Perovskite Interface

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Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights

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Atom Substitution Defects of Hexagonal Boron Phosphide Suppress Charge Recombination

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Ab initiononadiabatic dynamics of semiconductor materials via surface hopping method

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Computational perspective on recent advances in quantum electronics: from electron quantum optics to nanoelectronic devices and systems

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Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion

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Mixed Metals Slow Down Nonradiative Recombination in Saddle-Shaped Porphyrin Nanorings: A Time-Domain Atomistic Simulation

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Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale

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Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction

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Exploring the Impact of Ionic Additives on the Structure and Energetics of Dye-Sensitized NiO Interfaces: Insights from Electrochemistry and First-Principles Calculations

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Weak Anharmonicity Rationalizes the Temperature-Driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4Photoabsorbers

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ACS Appl. Mater. Interfaces, 2021, 13, 61365
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Increasing Efficiency of Nonadiabatic Molecular Dynamics by Hamiltonian Interpolation with Kernel Ridge Regression

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Effect of chlorine vacancy on the electronic and optical properties of CsSnCl3 perovskites for optoelectronic applications

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Ab Initio Quantum Dynamics Simulation of the Impact of Graphene on the Carrier Lifetime of the ZnV2O6 Photocatalyst

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Control of Charge Carrier Relaxation at the Au/WSe2 Interface by Ti and TiO2 Adhesion Layers: Ab Initio Quantum Dynamics

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Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states

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The Journal of Chemical Physics, 2024, 161
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Unveiling the Nature of Light-Triggered Hole Traps in Lead Halide Perovskites: A Study with Time-Dependent Density Functional Theory

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