Preventing Superoxide Generation on Molecule-Protected CH3NH3PbI3 Perovskite: A Time-Domain Ab Initio Study

Investigating the Superoxide Formation and Stability in Mesoporous Carbon Perovskite Solar Cells with an Aminovaleric Acid Additive

(2020) Emmanuel V. Péan et al.   ADVANCED FUNCTIONAL MATERIALS

Why Oxygen Increases Carrier Lifetimes but Accelerates Degradation of CH3NH3PbI3 Under Light Irradiation: Time-Domain Ab Initio Analysis

(2020) Jinlu He et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrothermal deposition of antimony selenosulfide thin films enables solar cells with 10% efficiency

(2020) Rongfeng Tang et al.   Nature Energy

Self-Powered Photodetector Using Two-Dimensional Ferroelectric Dion–Jacobson Hybrid Perovskites

(2020) In-Hyeok Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Blinking Beats Bleaching: The Control of Superoxide Generation by Photo-ionized Perovskite Nanocrystals

(2019) Lata Chouhan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2019) Lu Qiao et al.   Journal of Physical Chemistry Letters

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

(2019) Ran Shi et al.   Journal of Physical Chemistry Letters

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

(2019) Lu Qiao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nonadiabatic Molecular Dynamics Simulation of Charge Separation and Recombination at a WS2/QD Heterojunction

(2018) Yaqing Wei et al.   Journal of Physical Chemistry C

Excitonic Effects in Methylammonium Lead Halide Perovskites

(2018) Xihan Chen et al.   Journal of Physical Chemistry Letters

Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites

(2018) Ioannis Spanopoulos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interaction of oxygen with halide perovskites

(2018) Alessandro Senocrate et al.   Journal of Materials Chemistry A

Photo-oxidative Degradation and Protection Mechanism of Black Phosphorus: Insights from Ultrafast Dynamics

(2018) Xianghong Niu et al.   Journal of Physical Chemistry Letters

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

(2017) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient Lead-Free Solar Cells Based on Hollow {en}MASnI3 Perovskites

(2017) Weijun Ke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-Distance Charge Carrier Funneling in Perovskite Nanowires Enabled by Built-in Halide Gradient

(2017) Wenming Tian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fast oxygen diffusion and iodide defects mediate oxygen-induced degradation of perovskite solar cells

(2017) Nicholas Aristidou et al.   Nature Communications

Role of Microstructure in Oxygen Induced Photodegradation of Methylammonium Lead Triiodide Perovskite Films

(2017) Qing Sun et al.   Advanced Energy Materials

Ab initio study of the role of oxygen and excess electrons in the degradation of CH3NH3PbI3

(2017) Linghai Zhang et al.   Journal of Materials Chemistry A

Hybrid Perovskites for Multijunction Tandem Solar Cells and Solar Fuels. A Virtual Issue

(2017) Prashant V. Kamat   ACS Energy Letters

Noncovalent Functionalization of Black Phosphorus

(2016) Gonzalo Abellán et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanisms for light induced degradation in MAPbI3 perovskite thin films and solar cells

(2016) Ghada Abdelmageed et al.   APPLIED PHYSICS LETTERS

Light and oxygen induced degradation limits the operational stability of methylammonium lead triiodide perovskite solar cells

(2016) Daniel Bryant et al.   Energy & Environmental Science

Organometal halide perovskite solar cells: degradation and stability

(2016) Taame Abraha Berhe et al.   Energy & Environmental Science

Libra: An open-Source “methodology discovery” library for quantum and classical dynamics simulations

(2016) Alexey V. Akimov   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dependence of Nonadiabatic Couplings with Kohn–Sham Orbitals on the Choice of Density Functional: Pure vs Hybrid

(2016) Yuhan Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fabrication of Efficient Low-Bandgap Perovskite Solar Cells by Combining Formamidinium Tin Iodide with Methylammonium Lead Iodide

(2016) Weiqiang Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Output Coupling of Perovskite Lasers from Embedded Nanoscale Plasmonic Waveguides

(2016) Yong Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites

(2016) Aurélien M. A. Leguy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photon recycling in lead iodide perovskite solar cells

(2016) L. M. Pazos-Outon et al.   SCIENCE

Oxygen Degradation in Mesoporous Al2O3/CH3NH3PbI3-xClxPerovskite Solar Cells: Kinetics and Mechanisms

(2016) Andrew J. Pearson et al.   Advanced Energy Materials

Investigation of CH3NH3PbI3 Degradation Rates and Mechanisms in Controlled Humidity Environments Using in Situ Techniques

(2015) Jinli Yang et al.   ACS Nano

The Role of Oxygen in the Degradation of Methylammonium Lead Trihalide Perovskite Photoactive Layers

(2015) Nicholas Aristidou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perovskite–Hematite Tandem Cells for Efficient Overall Solar Driven Water Splitting

(2015) Gurudayal et al.   NANO LETTERS

Metal-halide perovskites for photovoltaic and light-emitting devices

(2015) Samuel D. Stranks et al.   Nature Nanotechnology

Degradation observations of encapsulated planar CH3NH3PbI3 perovskite solar cells at high temperatures and humidity

(2015) Yu Han et al.   Journal of Materials Chemistry A

Review of recent progress in chemical stability of perovskite solar cells

(2015) Guangda Niu et al.   Journal of Materials Chemistry A

Non-Radiative Electron–Hole Recombination in Silicon Clusters: Ab Initio Non-Adiabatic Molecular Dynamics

(2014) Jin Liu et al.   Journal of Physical Chemistry C

Minimizing Electron–Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis

(2014) Run Long et al.   Journal of Physical Chemistry Letters

Instantaneous Generation of Charge-Separated State on TiO2 Surface Sensitized with Plasmonic Nanoparticles

(2014) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

(2013) Constantinos C. Stoumpos et al.   INORGANIC CHEMISTRY

The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment

(2013) Claudio Quarti et al.   Journal of Physical Chemistry Letters

Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation

(2013) Alexey V. Akimov et al.   Journal of Physical Chemistry Letters

Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis

(2013) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots

(2013) Svetlana V. Kilina et al.   PHYSICAL REVIEW LETTERS

Decoherence-induced surface hopping

(2012) Heather M. Jaeger et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS