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THEORITICAL CHEMISTRY

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Theoretical chemistry is a branch of chemistry that uses mathematical models and abstractions to explain and predict chemical phenomena. It encompasses various approaches, including quantum mechanics, molecular dynamics, and statistical mechanics, to understand the behavior of molecules and reactions at a fundamental level.
lightbulbAbout this topic
Theoretical chemistry is a branch of chemistry that uses mathematical models and abstractions to explain and predict chemical phenomena. It encompasses various approaches, including quantum mechanics, molecular dynamics, and statistical mechanics, to understand the behavior of molecules and reactions at a fundamental level.
We theoretically investigated the electronic and nonlinear optical properties of 3D quantum dot-double quantum ring structures of GaAs/Al 0.3 Ga 0.7 As under electric field. We studied four representative geometries with variable dot... more
A theoretical study of the electronic properties of the ground state and excited states and the linear and the third-order nonlinear optical properties (i. e., absorption coefficients and refractive indices) in a spherical GaAs pseudodot... more
The effect of benzotriazole (BTA), tolytriazole (TTA), benzo (c) cinnoline (E1), benzo (c) cinnoline 5-oxy (E2), 2,2-dinitro benzidyn (E4) and 2-Aminobenzo (c) cinnoline (E5), were investigated on the corrosion of pure zinc metal in four... more
The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The... more
In the current work, the nonlinear optical properties in GaAs/Ga 1−x Al x As semiparabolic and parabolic quantum well(QW) with constant effective mass(CEM) and position dependent effective mass(PDEM) are estimated for different applied... more
The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The... more
In this paper, intersubband transition energy is computed for coreshell (normal and inverted) quantum dots (CSQD) of cubic and spherical geometries by solving time-independent Schrödinger equation using finite-difference technique.... more
Corrosion of iron is a persistent problem that affects its structural integrity and durability in various industrial applications. The design of effective corrosion inhibitors is crucial for mitigating iron corrosion. In recent years,... more
In this study, we calculate the photoionization cross section and refractive-index change of an on-center hydrogenic impurity in a CdS-SiO2 spherical quantum dot. In numerical calculations, both the finite- and infinite-confinement cases... more
The linear and nonlinear optical absorption as well as the linear and nonlinear corrections to the refractive index are calculated in a disc shaped quantum dot under the effect of an external magnetic field and parabolic and inverse... more
Using the variational method and the effective mass and parabolic band approximations, the behaviour of the binding energy and photo-ionization cross section of a hydrogenic-like donor impurity in an InAs quantum ring, with Pöschl-Teller... more
In this comment, we review the work by Xie [Phys. Status Solidi B 246, 2257 (2009)] on electric field effects and nonlinear optical properties of excitons confined in spherical quantum dots. We find an inconsistency in the calculation of... more
The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The... more
We make a rigorous exploration of the profiles of a few diagonal and off-diagonal components of linear (α xx , α yy , α xy and α yx), first nonlinear (β xxx , β yyy , β xyy and β yxx), and second nonlinear (γ xxxx , γ yyyy , γ xxyy and γ... more
We investigate the profiles of off-diagonal components of static linear (xy , yx), first nonlinear (xyy , yxx), and second nonlinear (xxyy and yyxx), polarizabilities of repulsive impurity doped quantum dots. The dopant impurity potential... more
Optical rectification coefficient associated with intersubband transitions in a two-dimensional quantum pseudodot system, under the influence of an uniform magnetic field is theoretically investigated. In this regard, the compact-density... more
The theoretical investigation of linear and third-order nonlinear absorption coefficients and refractive index changes in the cylindrical quantum dot with two models of confinement potentials in axial direction, namely, modified... more
Present study monitors the influence of relaxation time (τ) on second harmonic generation (SHG) and total optical dielectric function (TODF) of impurity containing quantum dot (QD) under the stewardship of Gaussian white noise. Two... more
Current investigation deals with the influence of Gaussian white noise on static quadrupole polarizability (SQP) of impurity doped quantum dot (QD). The SQP profiles are critically analyzed as several physical quantities are varied over a... more
Within the framework of effective-mass and envelope wave function approach, using a variational method, we have investigated the binding energy of shallow-donor impurities in an asymmetrical semi-exponential quantum wells (ASEQW). The... more
In the present theoretical study, the linear and third-order nonlinear optical absorption coefficients have been calculated in GaAs/Ga1−xAlxAs inverse parabolic quantum wells (single and double) subjected to an external electric field.... more
Calculations of impurity states for parabolic disk-like quantum dot. Investigation of the nonlinear optical rectification in detail under the effect of external magnetic and electric fields. The study of the effect of external fields on... more
This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will... more
The variation of some nonlinear optical (NLO) properties of doped GaAs quantum dot (QD) with gradual change in the binding energy (BE) of the system has been examined. In this context special attention has been given on the role of noise... more
Present study examines the pattern of variation of electric dipole moment (µ) and polarizability (α p) of impurity doped GaAs quantum dots (QDs) under combined presence of hydrostatic pressure and temperature and in presence of noise.... more
We study the profiles of electro-optic effect (EOE) and third-order nonlinear optical susceptibility (TONOS) of impurity doped GaAs quantum dots (QDs) under the combined influence of hydrostatic pressure (HP) and temperature (T) taking... more
We investigate the excitation kinetics of a repulsive impurity doped quantum dot initiated by the application of additive Gaussian white noise. The noise and the dot confinement sources of electric and magnetic origin have been found to... more
In the present theoretical study, the linear and third-order nonlinear optical absorption coefficients have been calculated in GaAs/Ga1−xAlxAs inverse parabolic quantum wells (single and double) subjected to an external electric field.... more
Calculations of impurity states for parabolic disk-like quantum dot. Investigation of the nonlinear optical rectification in detail under the effect of external magnetic and electric fields. The study of the effect of external fields on... more
To invoke the technological applications of heterostructure semiconductors like Quantum Well (QW), Quantum Well Wire (QWW) and Quantum Dot (QD), it is important to understand the property of impurity energy which is responsible for the... more
The energy states of shallow donor impurity in GaAs/AlGaAs quantum dot heterostructure with Gaussian potential have been calculated by the shifted 1/N expansion method. The effects of the impurity on the ground state energy and average... more
The polarization of a qu~.utum electron confined in a parabolic quantum well in the presence of a uniform electric field is calculated numerically. We find posltlve polarization for both ground and the first excited states.
Quantitative structure activity relationships (QSAR) are mathematical models that can be used to assess the toxicity, using physical characteristics of already analyzed chemical structures (usually known as molecular descriptors). Acute... more
The binding energies of a negatively charged hydrogenic donor ion (D À) trapped in a three-dimensional quantum dot with Gaussian confinement in the presence of an external magnetic field are obtained as a function of the quantum dot size... more
In the present theoretical study, the linear and third-order nonlinear optical absorption coefficients have been calculated in GaAs/Ga1−xAlxAs inverse parabolic quantum wells (single and double) subjected to an external electric field.... more
Quantitative structure activity relationships (QSAR) are mathematical models that can be used to assess the toxicity, using physical characteristics of already analyzed chemical structures (usually known as molecular descriptors). Acute... more
Tuning diamagnetic susceptibility of impurity doped quantum dots by noise-binding energy interplay.
We study the modulation of oscillator strength (OS) of impurity doped quantum dot (QD) under the influence of geometrical anisotropy and position-dependent effective mass (PDEM) in presence and absence of noise. The OS profiles are... more
We investigate the excitation behavior of a repulsive impurity doped quantum dot under the influence of an oscillatory external electric field. We have considered Gaussian impurity centers doped at on-center position. The investigation... more
Low-dimensional semiconductor systems (LDSS) such as quantum wells (QWLs), quantum wires (QWRs) and quantum dots (QDs) are endowed with stringent quantum confinement which is much stronger in comparison with the bulk materials. In... more
In this study, we calculate the photoionization cross section and refractive-index change of an on-center hydrogenic impurity in a CdS-SiO2 spherical quantum dot. In numerical calculations, both the finite- and infinite-confinement cases... more
Present investigation deals with the exploration of magnetic susceptibility (χ) of doped GaAs quantum dot (QD) in a noisy ambience and following the variations of a few important physical quantities. The focus being to understand the... more
We make a rigorous exploration of the profiles of a few diagonal and off-diagonal components of linear (α xx , α yy , α xy and α yx), first nonlinear (β xxx , β yyy , β xyy and β yxx), and second nonlinear (γ xxxx , γ yyyy , γ xxyy and γ... more
We investigate the excitation kinetics of a repulsive impurity doped quantum dot initiated by the application of multiplicative Gaussian white noise. The noise strength and the dot confinement sources of electric and magnetic origin have... more
The binding energy (BE) and interband emission energy (IEE) of impurity doped quantum dot (QD) have been examined in absence and presence of noise. Special emphasis has been put on effective mass and dielectric constant of the system as... more
We investigate the excitation kinetics of a repulsive impurity doped quantum dot initiated by the application of additive Gaussian white noise. The noise and the dot confinement sources of electric and magnetic origin have been found to... more
The chemistry of vanadyl porphyrins has been explored using vanadyl octaethylporphyrin as a substance in petroleum porphyrins, crude oils and bitumen. The structural, electronic, thermodynamic, spectroscopic properties are described. The... more
 The optical properties of an electron with an impurity in a spherical quantum dot under parabolic confinement are studied and energies, wave functions, binding energies, radial matrix elements, polarizability, susceptibility and... more
The energy levels and oscillator strength of the ground state and first two excited states is calculated in a laser dressed disk-like quantum dot with an oncenter hydrogenic donor under applied electric fields. The calculations are... more
The simultaneous effects of the electric and magnetic fields on the energy levels and optical properties of the GaAs pyramidal quantum dots are investigated within the density matrix formalism with the use of the effective mass and... more
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