Theoretical Prediction on Photovoltaic Properties of 4Cl-BPPQ/PC61BM System via Density Functional Theory Calculations

Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications

(2015) Xiaorui Liu et al.   JOURNAL OF MOLECULAR MODELING

Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods

(2014) Yi Zhou et al.   CHINESE JOURNAL OF CHEMISTRY

Theoretical Studies on the Reactions of 1,1,2,2,3,3,4-Heptafluorocyclopentane with Hydroxyl and Hydrogen Free Radicals

(2014) Dayong Lu et al.   CHINESE JOURNAL OF CHEMISTRY

Electronic Circular Dichroism of Chiral Alkenes: B3LYP and CAM-B3LYP Calculations

(2014) Francisco E. Jorge et al.   CHIRALITY

Strategy to Modulate the Electron-Rich Units in Donor–Acceptor Copolymers for Improvements of Organic Photovoltaics

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

Designing Polymers for Photovoltaic Applications Using ab Initio Calculations

(2013) Nicolas Bérubé et al.   Journal of Physical Chemistry C

Polymer solar cells with enhanced fill factors

(2013) Xugang Guo et al.   Nature Photonics

What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study

(2013) Jong-Won Song et al.   THEORETICAL CHEMISTRY ACCOUNTS

Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption

(2012) Yongfang Li   ACCOUNTS OF CHEMICAL RESEARCH

What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them

(2012) Tao Liu et al.   ADVANCED MATERIALS

High performance polymeric charge recombination layer for organic tandem solar cells

(2012) Yinhua Zhou et al.   Energy & Environmental Science

TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes

(2012) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes

(2012) Shushu Zhang et al.   Journal of Physical Chemistry C

Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal

(2012) Shiwei Yin et al.   Journal of Physical Chemistry C

Large Azaacenes: Pyridine Rings Reacting Like Carbonyl Groups

(2012) Jens U. Engelhart et al.   ORGANIC LETTERS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

(2011) Yuanzuo Li et al.   Journal of Physical Chemistry C

Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface

(2011) Tao Liu et al.   Journal of Physical Chemistry C

BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

(2011) Ming-Xing Zhang et al.   ORGANIC ELECTRONICS

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

Synthesis and Electronic Properties of Semiconducting Polymers Containing Benzodithiophene with Alkyl Phenylethynyl Substituents

(2010) Prakash Sista et al.   MACROMOLECULES

Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors

(2010) P.E. Schwenn et al.   ORGANIC ELECTRONICS

Conjugated polymers for high-efficiency organic photovoltaics

(2010) Xiaowei Zhan et al.   Polymer Chemistry

The Role of Processing in the Fabrication and Optimization of Plastic Solar Cells

(2009) Jeffrey Peet et al.   ADVANCED MATERIALS

Energy level alignment of poly(3-hexylthiophene): [6,6]-phenyl C61 butyric acid methyl ester bulk heterojunction

(2009) Zheng Xu et al.   APPLIED PHYSICS LETTERS

Synthesis of Conjugated Polymers for Organic Solar Cell Applications

(2009) Yen-Ju Cheng et al.   CHEMICAL REVIEWS

Synthesis and characterization of fullerene derivatives with perfluoroalkyl groups

(2009) Xuemei Wang et al.   JOURNAL OF MATERIALS CHEMISTRY

Bandgap and Molecular Level Control of the Low-Bandgap Polymers Based on 3,6-Dithiophen-2-yl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione toward Highly Efficient Polymer Solar Cells

(2009) Lijun Huo et al.   MACROMOLECULES

Calculation of electron affinity, ionization potential, transport gap, optical band gap and exciton binding energy of organic solids using ‘solvation’ model and DFT

(2009) Pabitra K. Nayak et al.   ORGANIC ELECTRONICS

Influences of Crystal Structures and Molecular Sizes on the Charge Mobility of Organic Semiconductors: Oligothiophenes

(2008) Xiaodi Yang et al.   CHEMISTRY OF MATERIALS

Theoretical Characterization of a Typical Hole/Exciton-Blocking Material Bathocuproine and Its Analogues

(2008) Hongze Gao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fill factor in organic solar cells

(2008) Dhritiman Gupta et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Polymer–Fullerene Composite Solar Cells

(2007) Barry C. Thompson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION