Results 221 to 230 of about 100,827 (266)

Role of computer modelling in spectroscopic and quantum-chemical investigations of the structure and properties of polyatomic molecules

2009 International Conference on Application of Information and Communication Technologies, 2009
Investigations of the spatial and electronic structure as well as the study of the vibrational spectra of the different molecules by the methods of computer modeling are review in the given study.
S. D. Demukhamedova
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Production of Aliphatic and Aromatic Compounds in the High Temperature Decomposition of Propargyl Chloride. Single Pulse Shock Tube Experiments, Quantum Chemical Calculations, and Computer Modeling

The Journal of Physical Chemistry A, 2019
The thermal reactions of propargyl chloride were studied behind reflected shock waves in a pressurized driver 2 in. i.d. single-pulse shock tube over the temperature range 1000-1350 K and pressure range behind the reflected shocks of 2-4 atm. Cooling rates were ∼5 × 105 K/s.
Faina Dubnikova, Carmen Tamburu, Assa Lifshitz   +2 more
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A Deep Insight into the Details of the Interisomerization and Decomposition Mechanism of o-Quinolyl and o-Isoquinolyl Radicals. Quantum Chemical Calculations and Computer Modeling

The Journal of Physical Chemistry A, 2016
The isomerization of o-quinolyl ↔ o-isoquinolyl radicals and their thermal decomposition were studied by quantum chemical methods, where potential energy surfaces of the reaction channels and their kinetics rate parameters were determined. A detailed kinetics scheme containing 40 elementary steps was constructed.
Faina Dubnikova, Carmen Tamburu, Assa Lifshitz   +2 more
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Quantum computer models a chemical reaction

Physics Today, 2020
Heather M. Hill
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Accurate Chemical Reaction Modeling on a Noisy Intermediate-Scale Quantum Computer with an Active Space-Based Workflow

The Journal of Physical Chemistry Letters
Xiongzhi Zeng, Huili Zhang, Shizheng Zhang, Pei Liu, Kehuan Linghu, Jiangyu Cui, Xiaoxia Cai, Jie Liu, Zhenyu Li, Jinlong Yang   +9 more
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Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Proceedings of the Combustion Institute, 2021
Abstract As ketene is a crucial intermediate for the high-temperature combustion of oxygenated hydrocarbons in general, an in-depth understanding of its chemistry is a fundamental requirement for the kinetic modeling of bio-based fuels. To gain a profound insight into the decomposition of ketene and subsequent reaction pathways high level ab initio ...
Heiko Minwegen, Malte Döntgen, Yann Fenard, Philipp Morsch, Karl Alexander Heufer   +4 more
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Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms

The Journal of Physical Chemistry A, 2014
Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy.
David K, Hahn, Krishans, RaghuVeer, J V, Ortiz   +2 more
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Computational Quantum Chemistry of Chemical Kinetic Modeling

Journal of Chemical Engineering & Process Technology, 2016
The earth orbiting the sun, the electron bonded to a proton in the hydrogen atom are both manifestations of particles in motion bound by an inverse-square force and both are governed by the principle of least action (of all the possible paths the particles may take between two points in space and time, they take those paths for which the time integral ...
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Quantum mechanical computational studies of chemical reactions : III. Collinear A + BC reaction with some model potential energy surfaces

Molecular Physics, 1973
The effects of the location of the energy barrier and of changing vibrational frequency along the reaction path on the reaction dynamics of a collinear A + BC → AB + C reaction were studied using a series of ‘diagnostic’ model potential energy surfaces.
Shiou-Fu Wu, B.R. Johnson, R.D. Levine
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A COMPUTATIONAL GRID SYSTEM FOR QUANTUM CHEMICAL CALCULATIONS TESTED IN A MODELING OF THE GE(001) SURFACE

Journal of Theoretical and Computational Chemistry, 2005
A computational Grid system with the simple architecture was constructed based on Globus and the concept of web application for the quantum chemical calculation. The computational Grid provides interfaces to a web-based input module and several molecular orbital calculation packages.
Kwak, J, Lee, YS Lee, Yoon Sup
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