Atomically thin semiconductors from the transition metal dichalcogenide family are materials in which the optical response is dominated by strongly bound excitonic complexes. Here, we present a theory of excitons in two-dimensional semiconductors usi...
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly...
We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile...
In previously reported experimental studies, a yield of double-walled carbon nanotubes (DWCNTs) at C70@Single-walled carbon nanotubes (SWCNTs) is higher than C60@SWCNTs due to the higher sensitivity to photolysis of the former. From the perspective o...
Natural products from marine origin constitute a very promising and underexplored source of interesting compounds for modern biotechnological and pharmaceutical industries. However, their evaluation is quite challenging and requires specifically desi...
Human protein kinase CK2 is an emerging target for neoplastic diseases. Potent lead structures for human CK2 inhibitors are derived from dibenzofuranones. Two new derivatives, 7,9-dichloro-1,2-dihydro-8-hydroxy-4-[(4-methoxyphenylamino)-methylene]dib...
Exploiting the atomistic tight-binding theory with the sp-d exchange term, the electronic and magnetic characteristics of CdSe nanoparticles embedded with Mn, Fe and Co are determined as a function of external magnetic fields to realize the sp-d exch...
We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered hig...
Atomistic simulations can complement the scarce experimental data on free energies of molecules at bio-inorganic interfaces. In molecular simulations, adsorption free energy landscapes are efficiently explored with advanced sampling methods, but clas...
Polymeric films made from chitosan (CS) doped with metal oxide (MO = cobalt (II) oxide and strontium oxide) nanoparticles at different concentrations (5, 10, 15, and 20% wt. MO/CS) were fabricated with the solution cast method. FTIR, SEM, and XRD spe...
We propose a temperature-dependent optimization procedure for the second-nearest neighbor (2NN) sp3s* tight-binding (TB) theory parameters to calculate the effects of strain, structure dimensions, and alloy composition on the band structure of hetero...
Understanding wave-packet deformation and spreading is central to the description of transport and localization phenomena in both classical and quantum systems. In this work, we introduce information-theoretic and complexity-based indicators. We anal...
Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating the open-circuit voltage (Voc) of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB) meth...
Nicotinoproteins are a group of NAD+-dependent dehydrogenases that bind NAD+ tightly and catalyze reactions without using free NAD+. In this study, we investigated the role of the unique insertion loop in nicotinoproteins. Carveol dehydrogenase (CADh...
Androgens stimulate the expression of tight junction (TJ) proteins and the formation of the blood–testis barrier (BTB). Interactions of testosterone with the zinc transporter ZIP9 stimulate the expression of TJ-forming proteins and promote TJ f...
We study the localization properties of the eigenvectors, characterized by their information entropy, of tight-binding random networks with balanced losses and gain. The random network model, which is based on Erdős–Rényi (ER) graphs, is...
Linear tight-binding models with long-range interactions and small-world geometry have a broad energy spectrum in the nearest neighbor coupling limit, while the spectrum becomes narrow in the fully connected limit due to the emergence of flat bands....
We present a generalized electrostatic SWAP gate realized in a chain of two double quantum dots operated in the single-electron regime. Using a minimalist tight-binding model, we derive analytical results and corroborate them with numerical simulatio...
Herein, the energy dispersion relationship and the density of states of triangular and rectangular moiré patterns are investigated using a tight binding model. Their characteristics of Hofstadter butterflies under different magnetic fields are...
Life on the molecular scale is based on a versatile interplay of biomolecules, a feature that is relevant for the formation of macromolecular complexes. Fluorescence-based two-color coincidence detection is widely used to characterize molecular bindi...
This review is devoted to tight-binding (TB) modeling of nucleic acid sequences like DNA and RNA. It addresses how various types of order (periodic, quasiperiodic, fractal) or disorder (diagonal, non-diagonal, random, methylation et cetera) affect ch...
This study demonstrates an overall view of recent modeling efforts using quantum mechanical-based empirical tight-binding methods to calculate the electronic band structure for strained-layer superlattices composed of ternary InAs/InAs1−xSbx an...
Quantitative measurement of enzyme–drug interactions has become a key step in the process of drug discovery. More and more studies refer to the determination of the operational index, IC50, the half-maximal inhibitory concentration, from dose&n...
It has recently been demonstrated how the nitrogen dopant concentration in graphene can be controlled spatially on the nano-meter scale using a molecular mask. This technique may be used to create ballistic electron optics-like structures of high/low...
Graphene stands out as a versatile material with several uses in fields that range from electronics to biology. In particular, graphene has been proposed as an electrode in molecular electronics devices that are expected to be more stable and reprodu...
Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in t...
The ability to realistically simulate the electronic structure of superconducting materials is important to understand and predict various properties emerging in both the superconducting topological and spintronics realms. We introduce a tight-bindin...
Edge magnetism in zigzag nanoribbons of monolayer MoS
Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and o...
We show that the axial symmetry of the Bychkov–Rashba interaction can be exploited to produce electron spin-flip in a circular quantum dot, without lifting the time reversal symmetry. In order to elucidate this effect, we consider ballistic ele...
We propose a lattice structure and space group symmetry, Pmmm (No. 47), for the QCD condensate ground state, whose Wyckoff positions are occupied by the four light quarks and antiquarks
Inquiries into the participation of short hydrogen bonds in stabilizing transition states and intermediate states in the thrombin, factor Xa, plasmin and activated protein C–catalyzed reactions revealed that specific binding of effectors at Sn, n = 1...
Scanning tunneling microscopy measurements of height profiles, along the chains of Si atoms on the terrace edges of a perfectly ordered Si(553)-Au surface, reveal an STM bias-dependent mixed periodicity with periods of one, two and one and a half lat...
Taking into consideration the research that has been conducted on the optical and electrical properties of molecular systems, especially the good thermoelectric energy conversion at a nanometric scale that such systems have presented, here we present...
Graphite/graphene intercalation compounds with good and improving electrical transport properties, optical properties, magnetic properties and even superconductivity are widely used in battery, capacitors and so on. Computational simulation helps wit...
A derivation of a tight-binding model from Schrödinger formalism for various topologies of position-based semiconductor qubits is presented in the case of static and time-dependent electric fields. The simplistic tight-binding model enables the...
We explore the implementation of specific optical properties of armchair graphene nanoribbons (AGNRs) through edge-defect manipulation. This technique employs the tight-binding model in conjunction with the calculated absorption spectral function. Mo...
A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO
Graphyne has attractive electronic properties that make it a possible replacement of silicon in FET technology. In FET technology, the goal is to achieve low power dissipation and lower subthreshold swing. In this study, we focused on achieving these...
A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic design strategies for smart nanodevices and nanomaterials. This requires the combination of computationally efficient atomistic methodologies with quantum t...
In this paper, by introducing a generalized quantum-kinetic model which is coupled self-consistently with Maxwell and Boltzmann transport equations, we elucidate the significance of using input from first-principles band-structure computations for an...
This work presents a technique for the chirality (n, m) assignment of semiconducting single wall carbon nanotubes by solving a set of empirical equations of the tight binding model parameters. The empirical equations of the nearest neighbor hopping p...
A quantum particle constrained between two high potential barriers provides a paradigmatic example of a system sustaining quasi-bound (or resonance) states. When the system is prepared in one of such quasi-bound states, the wave function approximatel...
This article is devoted to the in silico study of the sensory properties of mono- and bilayer phospholipid-graphene films with planar and curved graphene sheets. The DPPC (dipalmitoylphosphatidylcholine) molecules are considered as phospholipid struc...
The absence of a band gap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atoms with B and N atoms in graphene structures led to the formation of hexagonal boron nitride (h-BN) and...
A possible solution for the realization of high-efficiency visible light-emitting diodes (LEDs) exploits InGaN-quantum-dot-based active regions. However, the role of local composition fluctuations inside the quantum dots and their effect of the devic...
We employ the Tight Binding Fishbone-Wire Model to study the electronic structure and coherent transfer of a hole (the absence of an electron created by oxidation) in all possible ideal B-DNA dimers as well as in homopolymers (one base pair repeated...
Staphylococcus aureus is a species of Gram-positive staphylococcus. It can cause sinusitis, respiratory infections, skin infections, and food poisoning. Recently, it was discovered that S. aureus infects epithelial cells, but the interaction between...
Laser irradiation of metals is widely used in research and applications. In this work, we study how the material geometry affects electron–phonon coupling in nano-sized gold samples: an ultrathin layer, nano-rod, and two types of gold nanoparti...
Both microvoids and helium (He) impurities are widely present in tungsten (W) plasma-facing materials (PFMs), where the interaction between microvoids and He atoms has led to the intriguing development of microvoids. In this paper, we comprehensively...
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