tight-binding calculations
The dependence of the hydrogen sorption capacity of single walled carbon nanotubes on the concentration of catalyst
... Functional Tight Binding calculations of the relative adsorption energies as a function of the tube diameter using the method described by Aradi et al ...
35
Modelling of Three Dimensional Nanographene
... In conclusion, we reported here the first simulational and theoretical study of the structural, mechanical, and opto- electronic properties of realistic 3D nanographene mate- rials, through Monte Carlo simulations and ...
7
THE EFFECT OF THE STM TIP ON SI(100) RECONSTRUCTED SURFACES
... The latter results suggest a dependence of buckling on imaging bias, and our present results address this point Recent tight-binding calculations 1251 suggest that asymmetric di[r] ...
10
Energy Dispersion Model using Tight Binding Theory
... [1] simulates and compares tight binding calculations to DFT calculations and finds that the results are in good agreement. Fig, 4.9b, depicts the overlap matrix element strength between the ...
105
Effects of spin orbit coupling and many body interactions on the electronic structure of Sr₂RuO₄
... structure calculations. Typical methods for the band structure calculations including density functional theory (DFT) in the local density ap- proximation (LDA) and tight-binding ...
97
Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3
... In conclusion, we have constructed a simple exciton model based on a tight-binding Hamiltonian and Hubbard-like Coulomb interaction. The model can be solved for large disordered simulations cells in the ...
6
An in Trans Interaction at the Interface of the Helicase and Primase Domains of the Hexameric Gene 4 Protein of Bacteriophage T7 Modulates Their Activities
... Oligomerization— dTTP hydrol- ysis and DNA unwinding catalyzed by the helicase domain of gene 4 protein are dependent on its oli- gomerization because the NTP- binding site is located at the inter- face of ...
12
Confined optical modes in small photonic molecules with semiconductor nanocrystals
... the tight binding approximation provides two combinations for the electromagnetic field in a system of interacting micro- spheres: bonding ( BN ) and antibonding ( ABN ) ...
5
Self-inhibition of Rubisco by inhibitory by-products
... HPLC high performance liquid chro1natography IPTG isopropyl-~-D-thiogalactopyranoside k1, k2 rate constants for rapid inhibitor binding k1 rate constant for slow tight inhibitor binding [r] ...
250
Band structure calculation of the semiconductors and their alloys by Tight Binding Model using SciLab
... The tight binding model is a very strong and interesting approach to solve the electronic band ...structure calculations are done in the reciprocal space that give rise to real space band ...the ...
8
The copper active site of CBM33 polysaccharide oxygenases
... CBM33, which could introduce extra functionality at the active site, for instance, oxidation of phenylalanine to tyrosine and potential methylation of the N-terminal histidine. Indeed, we observe here that one CBM33 ...
9
Self-Consistent Environment-Dependent Tight-Binding. Methodology and Applications.
... unit cell of the right lead is neutrally charged. That follows from the assumption that the right lead has the same charge distribution as an infinitely long lead biased by a finite po-[r] ...
167
Thermodynamic limit of crystal defects with finite temperature tight binding
... a tight binding model for localised crystalline defects with electrons in the canonical ensemble (finite Fermi temperature) and nuclei po- sitions relaxed according to the Born–Oppenheimer ...
32
Predicting the Phonon Dispersion in Different Carbon Nanotubes using Tight Binding Method
... Abstract - The phonon dispersion relations of four armchair and four zigzag carbon nanotubes have been calculated using tight binding method. First of all, the electronic structure of carbon nanotubes is ...
8
Engineering Designed Proteins For Light Capture, Energy Transfer, And Emissive Sensing In Vivo.
... amplified from plasmid BS414v 19,20 by PCR (see Appendix Figure A2.3.6). Primers used for amplification of cpcA (see Appendix Table A2.3.1) had homologous sequences to the 3’ end of the maquette gene added to the 5’ end ...
185
QM/MM methods for crystalline defects Part 1 : Locality of the tight binding model
... remarks. Tight binding model. Tight binding models are minimalistic quantum mechanics type molecular models used to investigate and pre- dict properties of molecules and materials in condensed ...
34
3-D QSAR CoMFA Models of Pyrrolidine carboxamides for Prediction of Enoyl acyl carrier protein reductase Inhibitory Activity
... All molecular studies were performed using the molecular modeling package SYBYL 6.7.1 (28) on silicon graphics work-station. Energy minimization was performed in SYBYL using Tripos force field (29). The conformations ...
17
Calculations of the Triton Binding Energy with a Lorentz Boosted Nucleon-Nucleon Potential
... trition binding ener- gies resulting from the solutions of the nonrelativistic (first row) and relativistic (second row) Faddeev equations as function of the number of partial waves (ch) taken into ...the ...
5
Influence of Ca Content on Binding Energy and Cooper Pairing in Y1 xCaxBa2Cu3O7 δ Compound
... the binding energy was done by using Equation (9), for solving the integration we apply the math lab program to determine each value of binding energy which corresponding to concentration of Ca content in ...
10
Next Nearest Neighbor Tight Binding Model of Plasmons in Graphene
... tion of the parameter On the other hand, the result is quite differe the chemical potential is below the Dirac point. shows that for different values of hopping pa and for a negative chemical potential the sha dispersion ...
5