Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
出版年份 2016 全文链接
标题
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 5, Pages 054103
出版商
AIP Publishing
发表日期
2016-02-03
DOI
10.1063/1.4940920
参考文献
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。- Linear Energy Relationships in Ground State Proton Transfer and Excited State Proton-Coupled Electron Transfer
- (2015) Ana P. Gamiz-Hernandez et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ab initio calculation of electronic charge mobility in metal–organic frameworks
- (2015) Terence Musho et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
- (2015) Adam Kubas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical study of anisotropic mobility in ladder-type molecule organic semiconductors
- (2014) Hui-Ling Wei et al. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
- Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
- (2014) Adam Kubas et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
- (2014) Daniel Berger et al. JOURNAL OF CHEMICAL PHYSICS
- Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals
- (2014) Alexander Heck et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Correction to “Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)”
- (2014) Fruzsina Gajdos et al. Journal of Physical Chemistry Letters
- 25th Anniversary Article: Key Points for High-Mobility Organic Field-Effect Transistors
- (2013) Huanli Dong et al. ADVANCED MATERIALS
- Dinaphtho[1,2-b:2′,1′-d]chalcogenophenes: Comprehensive Investigation of the Effect of the Chalcogen Atoms in the Phenacene-Type π-Electronic Cores
- (2013) Chikahiko Mitsui et al. CHEMISTRY OF MATERIALS
- Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties
- (2013) Kathryn A. McGarry et al. CHEMISTRY OF MATERIALS
- Theoretical Analysis on the Optoelectronic Properties of Single Crystals of Thiophene-furan-phenylene Co-Oligomers: Efficient Photoluminescence due to Molecular Bending
- (2013) Hiroyuki Tamura et al. Journal of Physical Chemistry C
- Energetics of Electron–Hole Separation at P3HT/PCBM Heterojunctions
- (2013) Gabriele D’Avino et al. Journal of Physical Chemistry C
- Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
- (2013) Igor Ying Zhang et al. NEW JOURNAL OF PHYSICS
- Constrained density functional theory applied to electron tunnelling between defects in MgO
- (2013) Jochen Blumberger et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An alternative to Wigner d-matrices for rotating real spherical harmonics
- (2013) G. Aubert AIP Advances
- Exploring the Energy Landscape of the Charge Transport Levels in Organic Semiconductors at the Molecular Scale
- (2012) J. Cornil et al. ACCOUNTS OF CHEMICAL RESEARCH
- Comprehensive Approach to Intrinsic Charge Carrier Mobility in Conjugated Organic Molecules, Macromolecules, and Supramolecular Architectures
- (2012) Akinori Saeki et al. ACCOUNTS OF CHEMICAL RESEARCH
- Charge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations
- (2012) Yuanping Yi et al. Journal of Physical Chemistry C
- Naphtho[2,1-b:6,5-b′]difuran: A Versatile Motif Available for Solution-Processed Single-Crystal Organic Field-Effect Transistors with High Hole Mobility
- (2012) Chikahiko Mitsui et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures
- (2012) Harald Oberhofer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Naphthodithiophenes as building units for small molecules to polymers; a case study for in-depth understanding of structure–property relationships in organic semiconductors
- (2012) Itaru Osaka et al. Journal of Materials Chemistry C
- Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
- (2011) Victor Rühle et al. Journal of Chemical Theory and Computation
- Efficient and accurate rotation of finite spherical harmonics expansions
- (2011) C. Lessig et al. JOURNAL OF COMPUTATIONAL PHYSICS
- The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
- (2010) Troy Van Voorhis et al. Annual Review of Physical Chemistry
- Charge Photogeneration in Organic Solar Cells
- (2010) Tracey M. Clarke et al. CHEMICAL REVIEWS
- Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
- (2010) Harald Oberhofer et al. JOURNAL OF CHEMICAL PHYSICS
- Describing Anions by Density Functional Theory: Fractional Electron Affinity
- (2010) Frank Jensen Journal of Chemical Theory and Computation
- Synthesis, Properties, Crystal Structures, and Semiconductor Characteristics of Naphtho[1,2-b:5,6-b′]dithiophene and -diselenophene Derivatives
- (2010) Shoji Shinamura et al. JOURNAL OF ORGANIC CHEMISTRY
- Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor
- (2010) Roel S. Sánchez-Carrera et al. Journal of Physical Chemistry C
- Modeling Charge Transport in Organic Photovoltaic Materials
- (2009) Jenny Nelson et al. ACCOUNTS OF CHEMICAL RESEARCH
- Molecular Understanding of Organic Solar Cells: The Challenges
- (2009) Jean-Luc Brédas et al. ACCOUNTS OF CHEMICAL RESEARCH
- Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility
- (2009) Shou-Zheng Weng et al. ACS Applied Materials & Interfaces
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Crystal structure and charge-transport properties of N-trimethyltriindole: Novel p-type organic semiconductor single crystals
- (2009) Eva M. García-Frutos et al. ORGANIC ELECTRONICS
- Mechanism of charge transport in self-organizing organic materials
- (2008) Ferdinand C. Grozema et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
- (2008) Andrew M. Teale et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA
- (2008) Tomáš Kubař et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started