Electronic structure calculations of transparent conductor Cd3TeO6: Optical properties and the effect of In-substitution

2006 ◽  
Vol 137 (7) ◽  
pp. 345-349 ◽  
Author(s):  
Hiroyuki Tetsuka ◽  
Yue Jin Shan ◽  
Keitaro Tezuka ◽  
Hideo Imoto
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Transparent Conductor ◽  
Structure Calculations

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

2011 ◽  
Vol 509 (17) ◽  
pp. 5230-5237 ◽  
Author(s):  
Altaf Hussain ◽  
Sitaram Aryal ◽  
Paul Rulis ◽  
M. Arshad Choudhry ◽  
Jun Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

scholarly journals Dielectric and Absorbate Effects on the Optical Properties of Phosphazenes

1993 ◽  
Vol 328 ◽  
Author(s):  
KIM F. Ferris ◽  
W. D. Samuels ◽  
Y. Morita ◽  
G. J. Exarhos
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Electronic Structure Calculations ◽  
Model Systems ◽  
Cyclic Molecules ◽  
Out Of Plane ◽  
Linear And Nonlinear ◽  
Bonding Systems ◽  
Structure Calculations

ABSTRACTThe optical response of polyphosphazenes can be directly related to the π (out-of-plane) and π′ (in-plane) bonding interactions intrinsic to the electronic structure of these Materials. Altering this structure either by hydrogen bonding or absórbate effects, affects both the linear and nonlinear optical susceptibilities. In this paper, we have performed electronic structure calculations on the cyclic Molecules, P3N3 (NHCH3)6, P3N3(SCH3)6, P3N3 (OCH3)6 and P4N4 (NHCH3)8 as model systems for the polymer. Charge distribution arguments are discussed to explain the influence of a polarizing electric field on the π bonding systems, and are used to suggest methods to enhance their nonlinearities.

Effect of dynamic disorder on charge carrier dynamics in Ph4DP and Ph4DTP molecules

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38722-38732 ◽  
Author(s):  
K. Navamani ◽  
K. Senthilkumar
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Charge Transport ◽  
Electronic Structure Calculations ◽  
Carrier Dynamics ◽  
Dynamic Disorder ◽  
Charge Carrier Dynamics ◽  
Structure Calculations

Electronic structure calculations were used to study the charge transport and optical properties of 2,2′,6,6′-tetraphenyldipyranylidene (Ph4DP) and its sulfur analogue 2,2′,6,6′-tetraphenyldithiopyranylidene (Ph4DTP) based molecules.

Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

2014 ◽  
Vol 2 (42) ◽  
pp. 8873-8879 ◽  
Author(s):  
Igo T. Lima ◽  
Chad Risko ◽  
Saadullah G. Aziz ◽  
Demétrio A. da Silva Filho ◽  
Jean-Luc Brédas
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conjugated Polymers ◽  
Conjugated Polymer ◽  
Electronic Structure Calculations ◽  
Polymer Backbone ◽  
Steric Interactions ◽  
Electronic And Optical Properties ◽  
Donor Acceptor ◽  
Structure Calculations

Orthogonally conjugated moieties appended to a conjugated polymer backbone are used to control solubility and packing. Here, electronic-structure calculations show how such configurations impact the polymer geometry and the electronic/optical properties.

Morphology Dependence of the Optical Properties of Dalm Related Materials

1997 ◽  
Vol 488 ◽  
Author(s):  
K. B. Wagner-Brown ◽  
K. F. Ferris ◽  
J. L. Kiel ◽  
R. A. Albanese
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Current Model ◽  
Optical Excitation ◽  
Electronic Structure Calculations ◽  
Electronic Excitations ◽  
Polymer Backbone ◽  
Potential Models ◽  
Structure Calculations ◽  
Conventional Picture

AbstractDiazoluminomelanin (DALM) is an electroluminescent polymer which has shown significant optical activity in response to perturbing fields. The current model for this process features optical excitation of a polymer backbone containing conducting conjugation, with subsequent energy transfer to a luminescent group. In this paper we have performed electronic structure calculations using the AM1 Hamiltonian with configuration interaction to estimate the electronic properties of two potential models for the DALM backbone. Contrary to the conventional picture of conjugation, the phenyl groups in the DALM backbone show significant twist angles (42° –55°) depending on substitutional group, resulting in localized electronic excitations.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

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