Results 31 to 40 of about 53,912 (222)

Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands

Bulletin of the Chemical Society of Ethiopia, 2014
In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
doaj   +1 more source

A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons [PDF]

Журнал нано- та електронної фізики, 2016
We carry out quantum chemistry calculations on armchair graphene nanoribbons (AGNRs) using density-functional theory. PVE/SVP results for the dependence of energies of the highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) as well as
I.K. Petrushenko
doaj   +1 more source

Electro-physical properties of GaAs nanoscopic clusters

Chemical Physics Impact, 2022
The electric current through the Cu-GaAs-Cu nanoclusters and their quasi-bandgap widths (HOMO-LUMO differences) are calculated. The ab initio electron propagator theory (Green-Keldysh functions formalism) is implemented for the calculations (that has ...
Aleksey A. Kletsov, Alexander I. Mikhailov, Evgeny G. Glukhovskoy, Anton V. Kalmykov   +3 more
doaj   +1 more source

Interference enhanced thermoelectricity in quinoid type structures

, 2015
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using density ...
Seldenthuis, J. S., Solomon, G. C., Strange, M., Thijssen, J. M., Verzijl, C. J. O.   +4 more
core   +2 more sources

Ab-Initio Calculation of the Metal-Insulator Transition in Lithium rings [PDF]

, 2003
We study how the Mott metal-insulator transition (MIT) is affected when we have to deal with electrons with different angular momentum quantum numbers. For that purpose we apply ab-initio quantum-chemical methods to lithium rings in order to investigate ...
Fulde, Peter, Paulus, Beate, Rosciszewski, Krzysztof, Stoll, Hermann   +3 more
core   +1 more source

Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out.
Muhamad Imam Muslim, Sudarlin Sudarlin
doaj   +1 more source

Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

, 2011
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank.
Rudberg, Elias
core   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

On-the-fly computation of frontal orbitals in density matrix expansions

, 2017
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they are needed.
Kruchinina, Anastasia, Rubensson, Emanuel H., Rudberg, Elias   +2 more
core   +1 more source

From a local Green function to molecular charge transport [PDF]

, 2003
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization.
Albrecht, Albrecht, Albrecht, Albrecht, Albrecht, Cuniberti, Cuniberti, Datta, Di Ventra, Di Ventra, Emberly, Fagas, Foulkes, Ghosh, Grabo, Gräfenstein, Gräfenstein, Gutiérrez, Gutiérrez, Hettler, Heurich, Ingold, Joachim, Joachim, Kergueris, Koch, Lang, Majumder, Mitas, Paulsson, Petersilka, Rakshit, Reed, Samanta, Shukla, Todorov, Towler, Wang, Werner, Williamson, Xue   +40 more
core   +4 more sources