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Relevant bibliographies by topics / Quantum Computational Timelock, QCT

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Academic literature on the topic 'Quantum Computational Timelock, QCT'

Author: Grafiati

Published: 1 June 2024

Last updated: 31 July 2025

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Journal articles on the topic "Quantum Computational Timelock, QCT"

1

LIPING, JU, and LU RUIFENG. "COMPARATIVE STUDY OF REACTION RATE CONSTANTS FOR THE NH3 + H → NH2 + H2 REACTION WITH GLOBE DYNAMICS AND TRANSITION STATE THEORIES." Journal of Theoretical and Computational Chemistry 08, no. 06 (2009): 1227–33. http://dx.doi.org/10.1142/s0219633609005325.

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The nine-dimension quasi-classical trajectory (QCT) calculations have been carried out for the title reaction with a global potential energy surface (PES) constructed by Corchado and Espinosa-García (J Chem Phys106:4013, 1997). The detailed dynamics calculations cover the specific collision energies falling in the range of 0.62–3.04 eV, which are sufficient to fit the calculated reactive cross-sections into a barrier-type excitation function and to obtain the thermal rate constants. The present QCT rate constants are in good agreement with the recent quantum dynamics (QD) results, both of whic

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2

DEFAZIO, PAOLO, and CARLO PETRONGOLO. "DYNAMICS OF THE N(2D)+H2 REACTION ON THE $\tilde{X}^2 A^{\prime\prime}$ SURFACE, PROPAGATING REAL WAVE PACKETS WITH AN ARCCOS MAPPING OF THE HAMILTONIAN." Journal of Theoretical and Computational Chemistry 02, no. 04 (2003): 547–51. http://dx.doi.org/10.1142/s0219633603000732.

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We have investigated the dynamics of the title reaction with the Gray and Balint-Kurti approach, which propagates real wave packets (WP) under an arccos mapping of a scaled and shifted Hamiltonian. We have considered H 2 rotational quanta j=0 and 1 and obtained reaction probabilities using reactant coordinates and the flux analysis. We have calculated accurate reaction probabilities for total angular momentum quantum number J=0, centrifugal-sudden probabilities for J>0, cross sections, and the room temperature rate constant. The present cross sections are in good agreement with previous qua

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3

JI, LIN-BO, TING-XIAN XIE, and HONG-YAN WANG. "INVESTIGATION OF THE EXCHANGE REACTION H + H′S → HS + H′ ON THE 1A′ STATE POTENTIAL ENERGY SURFACE." Journal of Theoretical and Computational Chemistry 12, no. 04 (2013): 1350030. http://dx.doi.org/10.1142/s0219633613500302.

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The quantum time dependent wave packet (TDWP) and quasiclassical trajectory (QCT) calculations were carried out to study the exchange reaction H(2S) + H′S(2Π) → HS(2Π) + H′(2S) on the 1A′ potential energy surface (PES). The integral cross sections of the H + H′S (v = j = 0) → HS + H′ reaction calculated by the two methods were presented. The results reveal that the integral cross sections (ICS) decrease with the collision energy increasing. The result of the QCT calculations is reasonably consistent with the time-dependent wave packet. Moreover, the differential cross sections (DCS) were calcu

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4

YUE, XIAN-FANG, JIE CHENG, and HONG ZHANG. "QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTIONS N(2D) WITH H2, D2, AND HD." Journal of Theoretical and Computational Chemistry 09, no. 05 (2010): 919–24. http://dx.doi.org/10.1142/s0219633610006080.

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Quasi-classical trajectory (QCT) calculations are carried out for the title reactions on the potential energy surface (PES) of Ho et al.1 Our calculated integral cross-section values have been compared with the recent two quantum mechanics (QM) ones: they are close to those of one QM calculation in the high collision energy range, but they approach to another one in the low collision energy range. The product rotational alignments 〈P2 (J' ⋅ K)〉 have also been calculated.

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5

Varandas, A. J. C. "Extrapolation in quantum chemistry: Insights on energetics and reaction dynamics." Journal of Theoretical and Computational Chemistry 19, no. 07 (2020): 2030001. http://dx.doi.org/10.1142/s0219633620300013.

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Since there is no exact solution for problems in physics and chemistry, extrapolation methods may assume a key role in quantitative quantum chemistry. Two topics where it bears considerable impact are addressed, both at the heart of computational quantum chemistry: electronic structure and reaction dynamics. In the first, the problem of extrapolating the energy obtained by solving the electronic Schrödinger equation to the limit of the complete one-electron basis set is addressed. With the uniform-singlet-and-triplet-extrapolation (USTE) scheme at the focal point, the emphasis is on recent upd

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6

YANG, HERUN, ZUOYE LIU, SHAOHUA SUN, LU LI, HONGCHUAN DU, and BITAO HU. "QUASI-CLASSICAL STUDY OF STEREO-DYNAMICS FOR THE REACTION C + CH → C2 + H ON THE 12A′ POTENTIAL ENERGY SURFACE." Journal of Theoretical and Computational Chemistry 10, no. 01 (2011): 75–91. http://dx.doi.org/10.1142/s0219633611006323.

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The quasi-classical trajectory (QCT) method and the 12A′ potential energy surface (PES) [Boggio-Pasqua et al., Phys Chem Chem Phys2:1693, 2000] have been employed to study the stereo-dynamics of the reaction C + CH (v = 0, j) → C2 + H at different collision energies over the range of 0.01–0.6 eV and for different rotational quantum number j = 0 - 3. The reactive total cross section with initial revibrational state of v = 0 and j = 0 as a function of collision energy is presented and compared with the quantum mechanics results. The forward-backward asymmetry phenomenon has been found in the ang

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7

Mokhtari, Majid, Samane Khoshbakht, Kobra Ziyaei, Mohammad Esmaeil Akbari, and Sayyed Sajjad Moravveji. "New classifications for quantum bioinformatics: Q-bioinformatics, QCt-bioinformatics, QCg-bioinformatics, and QCr-bioinformatics." Briefings in Bioinformatics 25, no. 2 (2024). http://dx.doi.org/10.1093/bib/bbae074.

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Abstract Bioinformatics has revolutionized biology and medicine by using computational methods to analyze and interpret biological data. Quantum mechanics has recently emerged as a promising tool for the analysis of biological systems, leading to the development of quantum bioinformatics. This new field employs the principles of quantum mechanics, quantum algorithms, and quantum computing to solve complex problems in molecular biology, drug design, and protein folding. However, the intersection of bioinformatics, biology, and quantum mechanics presents unique challenges. One significant challe

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8

Popelier, Paul L. A. "Non-covalent interactions from a Quantum Chemical Topology perspective." Journal of Molecular Modeling 28, no. 9 (2022). http://dx.doi.org/10.1007/s00894-022-05188-7.

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Abstract About half a century after its little-known beginnings, the quantum topological approach called QTAIM has grown into a widespread, but still not mainstream, methodology of interpretational quantum chemistry. Although often confused in textbooks with yet another population analysis, be it perhaps an elegant but somewhat esoteric one, QTAIM has been enriched with about a dozen other research areas sharing its main mathematical language, such as Interacting Quantum Atoms (IQA) or Electron Localisation Function (ELF), to form an overarching approach called Quantum Chemical Topology (QCT).

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Khan, Muhammad Usman, Abida Anwar, Abrar Ul Hassan, Saad M. Alshehri, and Amir Sohail. "DFT simulations of photovoltaic parameters of dye‐sensitized solar cells with new efficient sensitizer of indolo[3, 2‐b]carbazole complexes." Energy Science & Engineering, July 2024. http://dx.doi.org/10.1002/ese3.1834.

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AbstractDeveloping economical and high‐performing sensitizers is crucial in advancing dye‐sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light‐absorbing organic dyes based on Indolo[3,2‐b]carbazole (ICZ) as the donor applied in co‐sensitizer‐free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD‐DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal‐free organic dyes (ICZ1–ICZ9) having D‐A‐π‐A architectu

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Dissertations / Theses on the topic "Quantum Computational Timelock, QCT"

1

Vyas, Nilesh. "Quantum cryptography in a hybrid security model." Electronic Thesis or Diss., Institut polytechnique de Paris, 2021. http://www.theses.fr/2021IPPAT049.

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L'extension des fonctionnalités et le dépassement des limitations de performances de QKD nécessitent soit des répéteurs quantiques, soit de nouveaux modèles de sécurité. En étudiant cette dernière option, nous introduisons le modèle de sécurité Quantum Computational Timelock (QCT), en supposant que le cryptage sécurisé informatiquement ne peut être rompu qu'après un temps beaucoup plus long que le temps de cohérence des mémoires quantiques disponibles. Ces deux hypothèses, à savoir la sécurité informatique à court terme et le stockage quantique bruité, ont jusqu'à présent déjà été prises en co

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