Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology
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August 2014 |
Efficient inorganic–organic hybrid heterojunction solar cells containing perovskite compound and polymeric hole conductors
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May 2013 |
Inorganic–Organic Hybrid Solar Cell: Bridging Quantum Dots to Conjugated Polymer Nanowires
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September 2011 |
Hybrid organic–inorganic heterojunction solar cells with 12% efficiency by utilizing flexible film-silicon with a hierarchical surface
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January 2014 |
Inorganic/organic hybrid solar cells: optimal carrier transport in vertically aligned silicon nanowire arrays
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January 2014 |
Semiconducting organic–inorganic nanocomposites by intimately tethering conjugated polymers to inorganic tetrapods
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January 2016 |
Creating and Optimizing Interfaces for Electric-Field and Photon-Induced Charge Transfer
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October 2012 |
Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics
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December 2012 |
Charge Separation at Self-Assembled Nanostructured Bulk Interface in Block Copolymers
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May 2006 |
Exciton diffusion and optical interference in organic donor–acceptor photovoltaic cells
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October 2001 |
The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor–acceptor junction solar cells
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January 2018 |
Fused Porphyrin–Single-Walled Carbon Nanotube Hybrids: Efficient Formation and Photophysical Characterization
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March 2013 |
Carbon nanotubes as an efficient hole collector for high voltage methylammonium lead bromide perovskite solar cells
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January 2016 |
Single-Walled Carbon Nanotube Spectroscopy in Live Cells: Towards Long-Term Labels and Optical Sensors
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December 2005 |
Interfacial heat flow in carbon nanotube suspensions
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October 2003 |
Towards Solutions of Single-Walled Carbon Nanotubes in Common Solvents
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May 2008 |
Biofunctionalized carbon nanotubes in neural regeneration: a mini-review
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January 2013 |
Carbon-based electronics
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September 2007 |
Photoinduced Charge Separation in Ion-Paired Porphyrin−Single-Wall Carbon Nanotube Donor−Acceptor Hybrids
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July 2009 |
Noncovalent Functionalization as an Alternative to Oxidative Acid Treatment of Single Wall Carbon Nanotubes with Applications for Polymer Composites
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March 2009 |
Strong and Stiff Aramid Nanofiber/Carbon Nanotube Nanocomposites
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February 2015 |
Porphyrin−Carbon Nanotube Composites Formed by Noncovalent Polymer Wrapping
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February 2005 |
Sensitive Efficiency of Photoinduced Electron Transfer to Band Gaps of Semiconductive Single-Walled Carbon Nanotubes with Supramolecularly Attached Zinc Porphyrin Bearing Pyrene Glues
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June 2010 |
Anthracene-modified pyrenes immobilized on carbon nanotubes for direct electroreduction of O2 by laccase
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September 2013 |
The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections
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January 2008 |
Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers
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February 2014 |
Porphyrin-sensitized solar cells
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January 2013 |
Synthesis, optical and electrochemical properties of the A–π-D–π-A porphyrin and its application as an electron donor in efficient solution processed bulk heterojunction solar cells
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January 2015 |
Porphyrin-Tape/C 60 Organic Photodetectors with 6.5% External Quantum Efficiency in the Near Infrared
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April 2010 |
Efficient white and red light emission from GaN/ tris -(8-hydroxyquinolato) aluminum/platinum(II) meso -tetrakis(pentafluorophenyl) porphyrin hybrid light-emitting diodes
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August 2003 |
Thermally Activated Delayed Fluorescence from Sn4+-Porphyrin Complexes and Their Application to Organic Light Emitting Diodes - A Novel Mechanism for Electroluminescence
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August 2009 |
Extended Conjugation Platinum(II) Porphyrins for use in Near-Infrared Emitting Organic Light Emitting Diodes
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December 2011 |
A Molecular Nanotube with Three-Dimensional π-Conjugation
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May 2015 |
Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes
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June 2016 |
Organized Assemblies of Single Wall Carbon Nanotubes and Porphyrin for Photochemical Solar Cells: Charge Injection from Excited Porphyrin into Single-Walled Carbon Nanotubes †
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December 2006 |
Noncovalent Binding of Carbon Nanotubes by Porphyrin Oligomers
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February 2011 |
Interactions in Single Wall Carbon Nanotubes/Pyrene/Porphyrin Nanohybrids
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August 2006 |
Single-Wall Carbon Nanotubes Bearing Covalently Linked Phthalocyanines − Photoinduced Electron Transfer
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April 2007 |
Chemical Tailoring of Band Offsets at the Interface of ZnSe–CdS Heterostructures for Delocalized Photoexcited Charge Carriers
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May 2016 |
Active Light Control of the MoS 2 Monolayer Exciton Binding Energy
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September 2015 |
Understanding Energy-Level Alignment in Donor–Acceptor/Metal Interfaces from Core-Level Shifts
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July 2013 |
Design of a Polymer–Carbon Nanohybrid Junction by Interface Modeling for Efficient Printed Transistors
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December 2011 |
Insights into π-Conjugated Small Molecule Neat Films and Blends As Determined Through Photoconductivity
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September 2012 |
Exponential Decay Lifetimes of Excitons in Individual Single-Walled Carbon Nanotubes
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October 2005 |
Photoluminescence Imaging of Suspended Single-Walled Carbon Nanotubes
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August 2006 |
Stepwise Quenching of Exciton Fluorescence in Carbon Nanotubes by Single-Molecule Reactions
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June 2007 |
Photoluminescent Carbon Nanostructures
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June 2016 |
Nonradiative Quenching of Fluorescence in a Semiconducting Carbon Nanotube: A Time-Domain Ab Initio Study
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May 2008 |
Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width
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September 2012 |
Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID
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March 2016 |
Mixed quantum-classical equilibrium
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March 2005 |
Molecular dynamics with electronic transitions
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July 1990 |
Decoherence-induced surface hopping
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December 2012 |
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
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October 2005 |
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
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January 2011 |
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
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October 2013 |
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
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January 2014 |
Time-Domain Ab Initio Simulation of Electron and Hole Relaxation Dynamics in a Single-Wall Semiconducting Carbon Nanotube
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May 2006 |
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots
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May 2013 |
Multiple Exciton Generation and Recombination Dynamics in Small Si and CdSe Quantum Dots: An Ab Initio Time-Domain Study
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January 2012 |
Ab Initio Nonadiabatic Molecular Dynamics of Wet-Electrons on the TiO 2 Surface
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October 2009 |
Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study
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December 2012 |
Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS 2 but by Different Mechanisms: Time-Domain Ab Initio Analysis
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November 2017 |
Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation
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December 2017 |
Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH 3 NH 3 PbBr 3 Perovskite: Time-Domain Ab Initio Analysis
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November 2017 |
Strong Influence of Ti Adhesion Layer on Electron–Phonon Relaxation in Thin Gold Films: Ab Initio Nonadiabatic Molecular Dynamics
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November 2017 |
Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency
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May 2013 |
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data
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March 2005 |
Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme †
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July 2007 |
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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July 2007 |
SCC-DFTB: What Is the Proper Degree of Self-Consistency? †
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July 2007 |
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
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May 1995 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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September 1998 |
Tight-binding approach to time-dependent density-functional response theory
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February 2001 |
Basics of Surface Hopping in Mixed Quantum/Classical Simulations
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August 1999 |
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
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November 1995 |
Mean field approximation for the stochastic Schrödinger equation
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November 1999 |
Isoelectronically doped CdSe/Te nanoalloys as alternative solar cell materials: insight from computational analysis
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January 2016 |
Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd–X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and N
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journal
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June 2011 |
An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
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September 2005 |
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
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July 1967 |
Steric and electronic effeccts in the coordination of amines to a cobalt(II) porphyrin
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February 1973 |
Time-dependent stochastic Bethe-Salpeter approach
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June 2015 |
Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation
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December 2011 |
Electron-Electron Interaction Effects on the Optical Excitations of Semiconducting Single-Walled Carbon Nanotubes
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October 2004 |
Exciton binding energies in carbon nanotubes from two-photon photoluminescence
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December 2005 |
Determination of the Exciton Binding Energy in Single-Walled Carbon Nanotubes
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February 2006 |
Theoretical Investigation on Porphyrin-Based Small Molecules as Donor Materials for Photovoltaic Applications
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November 2016 |
Light-Harvesting and Ultrafast Energy Migration in Porphyrin-Based Metal–Organic Frameworks
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December 2012 |
Electronic and Mechanical Modification of Single-Walled Carbon Nanotubes by Binding to Porphyrin Oligomers
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February 2011 |
Computational Modeling of Metalloporphyrin Structure and Vibrational Spectra: Porphyrin Ruffling in NiTPP
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May 2000 |
Raman spectra of single-walled carbon nanotubes with vacancies
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April 2008 |
Probing Coherence in Synthetic Cyclic Light-Harvesting Pigments
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April 2011 |
Ab Initio Study of Vibrational Dephasing of Electronic Excitations in Semiconducting Carbon Nanotubes
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November 2007 |
Fluorescence Dynamics of Directly Meso−Meso Linked Porphyrin Rings Probed by Single Molecule Spectroscopy
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February 2009 |
Soluble Synthetic Multiporphyrin Arrays. 2. Photodynamics of Energy-Transfer Processes
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January 1996 |