相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Structural and Conformational Dispersion in the Rational Design of Conjugated Polymers
Nicholas E. Jackson et al.
MACROMOLECULES (2014)
Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study
Yao-Tsung Fu et al.
ADVANCED MATERIALS (2013)
Controlling Conformations of Conjugated Polymers and Small Molecules: The Role of Nonbonding Interactions
Nicholas E. Jackson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Conjugated donor-acceptor (D-A) copolymers in inverted organic solar cells - a combined experimental and modelling study
Venla Manninen et al.
JOURNAL OF MATERIALS CHEMISTRY A (2013)
Visibly Transparent Polymer Solar Cells Produced by Solution Processing
Chun-Chao Chen et al.
ACS NANO (2012)
Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal
Nichole Cates Miller et al.
ADVANCED MATERIALS (2012)
Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces
T. Van Regemorter et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
Leeor Kronik et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
The Role of Intermolecular Interactions in Solid State Fluorescent Conjugated Polymer Chemosensors
Sherryllene S. Pinnock et al.
JOURNAL OF FLUORESCENCE (2012)
Selenophene-DPP donor-acceptor conjugated polymer for high performance ambipolar field effect transistor and nonvolatile memory applications
Hsiang-Wei Lin et al.
JOURNAL OF MATERIALS CHEMISTRY (2012)
Reviewing Extrapolation Procedures of the Electronic Properties on the π-Conjugated Polymer Limit
Juan Torras et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Cascade Hole Transport in Efficient Green Phosphorescent Light-Emitting Devices Achieved by Layer-by-Layer Solution Deposition Using Photocrosslinkable-Conjugated Polymers Containing Oxetane Side-Chain Moieties
Jicheol Shin et al.
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY (2012)
A vinylene-linked benzo[1,2-b:4,5-b′]dithiophene-2,1,3-benzothiadiazole low-bandgap polymer
Alessandro Abbotto et al.
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY (2012)
Atomistic Band Gap Engineering in Donor-Acceptor Polymers
Gregory L. Gibson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Tandem polymer solar cells featuring a spectrally matched low-bandgap polymer
Letian Dou et al.
NATURE PHOTONICS (2012)
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
Andrea Ferretti et al.
PHYSICAL REVIEW B (2012)
Molecular designing and DFT investigation of novel alternating donor-acceptor dibenzo[b,d]thiophen-based systems: from monomer to polymer
Lidan Deng et al.
STRUCTURAL CHEMISTRY (2012)
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces
Tanguy Van Regemorter et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Synthesis, photophysics, and photovoltaic properties of low-band gap conjugated polymers based on thieno[3,4-c]pyrrole-4,6-dione: a combined experimental and computational study
Zhenghuan Lin et al.
RSC ADVANCES (2012)
Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices
David Beljonne et al.
CHEMISTRY OF MATERIALS (2011)
Density Functional Theory [B3LYP/6-311G(d,p)] Study of a New Copolymer Based on Carbazole and (3,4-Ethylenedioxythiophene) in Their Aromatic and Polaronic States
Z. El Malki et al.
JOURNAL OF APPLIED POLYMER SCIENCE (2011)
Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations
Benjamin G. Janesko
JOURNAL OF CHEMICAL PHYSICS (2011)
Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals
Ulrike Salzner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case
Gjergji Sini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Twist Angle Plays an Important Role in Photophysical Properties of a Donor-Acceptor-Type Conjugated Polymer: A Combined Ensemble and Single-Molecule Study
Satoshi Habuchi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Theoretical Study of the Effect of Alkyl and Alkoxy Lateral Chains on the Structural and Electronic Properties of π-Conjugated Polymers Consisting of Phenylethynyl-1,3,4-thiadiazole
Jose M. Granadino-Roldan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Photovoltaic Response to Structural Modifications on a Series of Conjugated Polymers Based on 2-Aryl-2H-benzotriazoles
Felix M. Pasker et al.
JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY (2011)
Highly Selective and Sensitive Detection of Cyanide by a Reaction-Based Conjugated Polymer Chemosensor
Xiaofu Wu et al.
MACROMOLECULES (2011)
PBC-DFT Applied to Donor-Acceptor Copolymers in Organic Solar Cells: Comparisons between Theoretical Methods and Experimental Data
Ted M. Pappenfus et al.
MACROMOLECULES (2011)
Tuning the electronic structures and optical properties of fluorene-based donor-acceptor copolymers by changing the acceptors: a theoretical study
Yanling Wang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells
Chad Risko et al.
CHEMICAL SCIENCE (2011)
Conjugated Polymer Based on Polycyclic Aromatics for Bulk Heterojunction Organic Solar Cells: A Case Study of Quadrathienonaphthalene Polymers with 2% Efficiency
Shengqiang Xiao et al.
ADVANCED FUNCTIONAL MATERIALS (2010)
Electronic band structure of alternating fluorene-oxadiazole conjugated copolymer - A 1D solid-state DFT study
Lin Ling et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)
Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches
Songwut Suramitr et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
Koopmans' springs to life
Ulrike Salzner et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Tamar Stein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A fluorescent chemosensor for transition-metal ions based on optically active polybinaphthyl and 2,2′-bipyridine
Yan Liu et al.
MACROMOLECULAR CHEMISTRY AND PHYSICS (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
James J. P. Stewart
JOURNAL OF MOLECULAR MODELING (2007)
Chromophore localization in conjugated polymers: Molecular dynamics simulation
S. Grimm et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of polymer-blend morphology on charge transport and photocurrent generation in donor-acceptor polymer blends
Jarvist M. Frost et al.
NANO LETTERS (2006)
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)
Jochen Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Comparative DFT study of van der Waals complexes: Rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Assessment and validation of a screened Coulomb hybrid density functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Nomenclature of regular single-strand organic polymers - (IUPAC Recommendations 2002)
J Kahovec et al.
PURE AND APPLIED CHEMISTRY (2002)
分享论文
