• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.228-238
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• 1991

Generalized multichannel quantum defect theory [C. H. Greene et al. Phys. Rev., A26, 2441 (1982)] is implemented to the vibrational predissociation of triatomic van der Waals molecules. As this is the first one of such an application, the dependences of the quantum defect parameters on energy and radius are examined carefully. Calculation shows that, in the physically important region, quantum defect parameters remain smoothly varying functions of energy for this system as in atomic applications, thus allowing us very coarse energy mesh calculations for the photodissociation spectra. The choice of adiabatic or diabatic potentials as reference potentials for the calculation of quantum defect parameters as done by Mies and Julienne [J. Chem. Phys., 80, 2526 (1984)] can not be used for this system. Physically motivated reference potentials that may be generally applicable to all kinds of systems are utilized instead. In principle, implementation can be done to any other predissociation processes with the same method.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2633-2636
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• 2010

3-Acetyl-5-benzoyl-6-methyl-2-phenyl-4H-pyran-4-one has been subjected to condensation with a series of primary amines (ethylamine - octylamine) to clarify the proposed mechanism in our previous study. The reactions of the shorter amines of the series (ethylamine - butylamine) yielded unsymmetric pyridinone products, whereas the other amines (pentylamine - octylamine) yielded symmetrical pyridinones. The starting material and the products as well as the intermediates have been subjected to theoretical analysis by quantum chemical calculations at B3LYP/6-31G(d,p) level, which provided supporting data for the experimental findings.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.93-93
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• 2010

In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

• Current Applied Physics
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• v.18 no.11
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• pp.1393-1398
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• 2018

We have investigated Bernal-stacked tetralayer graphene as a function of interlayer distance and perpendicular electric field by using density functional theory calculations. The low-energy band structure was found to be very sensitive to the interlayer distance, undergoing a metal-insulator transition. It can be attributed to the nearest-layer coupling that is more sensitive to the interlayer distance than are the next-nearest-layer couplings. Under a perpendicular electric field above a critical field, six electric-field-induced Dirac cones with mass gaps predicted in tight-binding models were confirmed, however, our density functional theory calculations demonstrate a phase transition to a quantum valley Hall insulator, contrasting to the tight-binding model prediction of an ordinary insulator.

• ETRI Journal
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• v.44 no.3
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• pp.504-511
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• 2022

Monte Carlo simulations show that, as temperature increases, the average kinetic energy of channel electrons in a GaN transistor first decreases and then increases. According to the calculations, the relative energy change reaches 40%. This change leads to a reduced barrier height due to quantum coupling among the three-dimensional motions of channel electrons. Thus, an analysis and physical model of the gate leakage current that includes drift velocity is proposed. Numerical calculations show that the negative and positive temperature dependence of gate leakage currents decreases across the barrier as the field increases. They also demonstrate that source-drain voltage can have an effect of 1 to 2 orders of magnitude on the gate leakage current. The proposed model agrees well with the experimental results.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.151-155
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• 2015

The molecular interactions between the nucleic acid bases and water molecules are important in organism. Despite Adenine-Thymine Hoogsteen base pair and Guanine-Cytosine Watson-Crick base pair have been demonstrated to be most stable in a gas phase, the effect of water on the stability of these base pairs remains elusive. Here we report the structural and thermodynamic characteristics on possible Adenine-Thymine and Guanine-Cytosine base pairs in a gas phase as well as in an aqueous phase by using quantum mechanical method and statistical mechanical calculations. First, we optimized the direct base-pair interaction energies of four Adenine-Thymine base pairs (Hoogsteen base pair, reverse Hoogsteen base pair, Watson-Crick base pair, and reverse Watson-Crick base pair) and three Guanine-Cytosine base pairs (GC1 base pair, GC2 base pair, and Watson Crick base pair) in a gas phase at the $B3LYP/6-31+G^{**}$ level. Then, the effect of solvent was quantified by the electronic reorganization energy and the solvation free energy by statistical mechanical calculations. Thereby, we discuss the effect of water on the stability of Adenine-Thymine and Guanine-Cytosine base pairs, and argue why Adenine-Thymine Watson-Crick base pair and Guanine-Cytosine Watson-Crick base pair are most stable in an aqueous environment.

• 한국전기화학회:학술대회논문집
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• 2001.06a
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• pp.33-36
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• 2001

• Journal of the Korea Institute of Information and Communication Engineering
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• v.25 no.8
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• pp.1060-1066
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• 2021

Recently, researches for quantum computers have been carried out in various fields. Quantum computers performs calculations by utilizing various phenomena and characteristics of quantum mechanics such as quantum entanglement and quantum superposition, thus it is a very complex calculation process compared to classical computers used in the past. In order to simulate a quantum computer, many factors and parameters of a quantum computer need to be analyzed, for example, error verification, optimization, and reliability verification. Therefore, it is necessary to visualize circuits that can intuitively simulate the configuration of the quantum computer components. In this paper, we present a novel visualization method for designing complex quantum computer system, and attempt to create a 3D visualization toolkit to deploy large circuits, provide help a new way to design large-scale quantum computing systems that can be built into future computing systems.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.691-694
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• 2003

We report a quantum wavepacket study on the characteristic bimodal translational energy distribution of photostimulated desorbed Xe from an oxidized silicon (001) surface observed by Watanabe and Matsumoto, Faraday Discuss. 117 (2000) 203. We have simulated the theoretical translational energy distributions based on wavepacket calculations with a sudden transition and averaging model to reproduce the experiment. We discuss the desorption mechanism and suggest a very strong position dependence of the deexcitation processes for Xe/oxidized Si(001).

• Proceedings of the Korean Biophysical Society Conference
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• 1999.06a
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• pp.38-38
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• 1999

Calculations on conformational free energies of Ac-Pro-NHMe and its $C^{\delta}$-methylated derivatives have been carried out with the higher levels of quantum-chemical methods to figure out the cis-trans isomerization of the imide bond of proline and $C^{\delta}$-methylated prolines in the gas phase and in solution.(omitted)hase and in solution.(omitted)