Results 101 to 110 of about 11,353 (143)

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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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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Accurate Chemical Reaction Modeling on a Noisy Intermediate-Scale Quantum Computer with an Active Space-Based Workflow

The Journal of Physical Chemistry Letters
Quantum computing offers a compelling route to ab initio simulations of chemical reactions, while noisy intermediate-scale quantum (NISQ) hardware demands resource-aware protocols. In this study, we introduce an efficient workflow using a noise-resilient hardware-adaptable ansatz (HAA) in an active space combined with driven similarity renormalization ...
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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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 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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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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Hybrid HPC and quantum computing framework for multiscale modelling of chemical systems

We present a multiscale workflow for coupling quantum computing algorithms for quantum chemical calculations with conventional High-Performance Computing (HPC) software. The resulting embedding framework, implemented in the multiscale computational chemistry environment ChemShell, combines a generic N-layer subtractive Quantum Mechanics/Molecular ...
Joseph C R Thacker, Mateusz Meller, Alberto Popescu, Andrew Patterson, Róbert Izsák, Vendel Szeremi, Thomas W Keal   +6 more
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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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Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.

Inorganic Chemistry, 2009
A series of V(III) complexes of varying coordination number (5, 6, and 7) all containing the PS3 ligand (PS3 = trianion of tris(2-thiophenyl)phosphine and its derivatives with other phenyl substituents) has been prepared and structurally characterized. The complexes have general formula [V(PS3)L(n)](0,-), where n = 1 (from L = Cl(-), 1-Me-Im, N(3)(-)),
Ye, S., Neese, F., Ozarowski, A., Smirnov, D., Krzystek, J., Telser, J., Liao, J., Hung, C., Chu, W., Tsai, Y., Wang, R., Chen, K., Hsu, H.   +12 more
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