Results 221 to 230 of about 100,963 (264)

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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Modeling of the Reaction of Polyvinyl Alcohol with Water Using Semiempirical Quantum Chemical Methods of Computer Chemistry

Fibre Chemistry, 2001
Using the semiempirical PM3 quantum-chemical method, a model of the reaction of polyvinyl alcohol with water was constructed and the fundamental energy characteristics of the reaction were evaluated. The possibility of using computer modeling for studying the reaction of a plasticizer with polymer materials is demonstrated on the example of the ...
V. Yu. Gribanov, B. A. Izmailov, I. A. Abronin   +2 more
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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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Electronic and Vibronic Spectra of Molecular Systems: Models and Simulations based on Quantum Chemically Computed Molecular Parameters.

2005
This chapter provides an overview on the models generally employed for the simulation of the vibronic spectra of molecules and on the level of theory necessary to obtain quantum-chemically reliable molecular parameters required for the simulations.
NEGRI, FABRIZIA, ORLANDI, GIORGIO
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Computational Tests of Quantum Chemical Models for Structures, Vibrational Frequencies, and Heats of Formation of Molecules with Phosphorus and Sulfur Atoms

The Journal of Physical Chemistry A, 2010
The Gaussian-n, complete basis set, and Weizmann-1 quantum chemical models for heats of formation are applied to a set of molecules with relevance to the combustion or pyrolysis of chemical warfare materials. Most of these models generate standard deviations from experiment that are less than 2 kcal/mol.
David K, Hahn, Krishans S, RaghuVeer, J V, Ortiz   +2 more
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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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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.
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Electron affinities of p-benzoquinone, p-benzoquinone imine and p-benzoquinone diimine, and spin densities of their p-benzosemiquinones computed by several quantum chemical models.

Journal of computer-aided molecular design, 1997
Restricted and unrestricted (U) Hartree-Fock (HF), second-order Møller-Plesset perturbation (MP2), density functional (DF), hybrid HF/DF and semiempirical (half-electron (HE) method) models have been used to calculate adiabatic electron affinities (EAad values) of p-benzoquinone (I), p-benzoquinone imine (VI) and p-benzoquinone diimine (XI), as well as
Y H, Mariam, L, Chantranupong
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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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