From computational discovery to experimental characterization of a high hole mobility organic crystal
For organic semiconductors to find ubiquitous electronics applications, the development of
new materials with high mobility and air stability is critical. Despite the versatility of carbon …
new materials with high mobility and air stability is critical. Despite the versatility of carbon …
Prediction of intramolecular reorganization energy using machine learning
S Atahan-Evrenk, FB Atalay - The Journal of Physical Chemistry A, 2019 - ACS Publications
Facile charge transport is desired for many applications of organic semiconductors (OSCs).
To take advantage of high-throughput screening methodologies for the discovery of novel …
To take advantage of high-throughput screening methodologies for the discovery of novel …
Semiempirical UNO–CAS and UNO–CI: method and applications in nanoelectronics
PO Dral, T Clark - The Journal of Physical Chemistry A, 2011 - ACS Publications
Unrestricted Natural Orbital–Complete Active Space Configuration Interaction, abbreviated
as UNO–CAS, has been implemented for NDDO-based semiempirical molecular-orbital …
as UNO–CAS, has been implemented for NDDO-based semiempirical molecular-orbital …
The influence of terminal push–pull substitution on the electronic structure and optical properties of pentacenes
C Toenshoff, HF Bettinger - Chemistry–A European Journal, 2012 - Wiley Online Library
Abstract The synthesis of 2, 3‐R2‐9, 10‐(OMe) 2‐substituted pentacenes (R= OMe, F, Br,
CN; 1–4) from 2, 3‐R2‐9, 10‐dimethoxy‐6, 13‐dihydro‐6, 13‐ethanopentacene‐15, 16 …
CN; 1–4) from 2, 3‐R2‐9, 10‐dimethoxy‐6, 13‐dihydro‐6, 13‐ethanopentacene‐15, 16 …
Towards solution processable air stable p-type organic semiconductors: synthesis and evaluation of mono and di-fluorinated pentacene derivatives
JM Wasikiewicz, L Abu-Sen, AB Horn… - Journal of Materials …, 2016 - pubs.rsc.org
The synthesis of a series of mono and di-fluorinated TIPS pentacene compounds for
application as organic semiconductors is reported. Namely the novel 1-fluoro-6, 13-bis …
application as organic semiconductors is reported. Namely the novel 1-fluoro-6, 13-bis …
Substituent effects in a series of 1, 7-C 60 (RF) 2 compounds (RF= CF 3, C 2 F 5, nC 3 F 7, iC 3 F 7, nC 4 F 9, sC 4 F 9, nC 8 F 17): electron affinities, reduction …
A series of seven structurally-similar compounds with different pairs of RF groups were
prepared, characterized spectroscopically, and studied by electrochemical methods (cyclic …
prepared, characterized spectroscopically, and studied by electrochemical methods (cyclic …
First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite
J Yang, X Hou, P Zhang, Y Zhou, X **ng, X Ren… - Computational and …, 2014 - Elsevier
In this work, the interface atomic structure, bonding character, adhesion work and interfacial
energy of LaAlO 3 (1 0 0)/austenite (1 0 0) interface were studied and the effectiveness of …
energy of LaAlO 3 (1 0 0)/austenite (1 0 0) interface were studied and the effectiveness of …
Apparent or real water exchange reactions on [Zn (H 2 O) 4 (L)] 2+· 2H 2 O (L= sp-nitrogen donor ligands)? A quantum chemical investigation
The exchange of a second coordination sphere water molecule in [Zn (H2O) 4 (L)] 2+· 2H2O
(L= HN3, HCN, FCN, ClCN, BrCN, CH3CN,(C4H3) CN, PhCN,(CH3) 3CCN, CF3CN …
(L= HN3, HCN, FCN, ClCN, BrCN, CH3CN,(C4H3) CN, PhCN,(CH3) 3CCN, CF3CN …
First-principles study of Cr2N/γ-Fe interface in high nitrogen steel
H Wang, X Gao, J Yang, Y Jia, J Gong - Materials Transactions, 2015 - jstage.jst.go.jp
High nitrogen steel has obtained great attentions due to its favorable combination of high
strength and toughness, nickel-saving, good corrosion resistance and non-magnetic …
strength and toughness, nickel-saving, good corrosion resistance and non-magnetic …
Computational investigation of intramolecular reorganization energy in diketopyrrolopyrrole (DPP) derivatives
ŞA EVRENK - Turkish Journal of Chemistry, 2018 - journals.tubitak.gov.tr
Intramolecular reorganization energy (RE) of molecules derived from the
diketopyrrolopyrrole (DPP) unit has been studied using B3LYP/6-31G (d, p) theory. It was …
diketopyrrolopyrrole (DPP) unit has been studied using B3LYP/6-31G (d, p) theory. It was …