Quantum mechanics methodology

New Developments in Monte Carlo/Quantum Mechanics Methodology. The Solvatochromism of /5-Carotene in Different Solvents... 

New Developments in Monte Carlo/Quantum Mechanics Methodology... 

S. Canuto et al., New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of P-carotene in different solvents. Adv. Quantum Chem. 41, 161-183 (2002)... 

Coutinho, K. and Canuto S., The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water. J. Mol.Struct. (THEOCHEM) ... 

FREE ENERGY PERTURBATION CALCULATIONS WITHIN QUANTUM MECHANICAL METHODOLOGIES... 

Gogonea V, Merz KM. Fully quantum mechanical description of proteins in solution. Combining linear scaling quantum mechanical methodologies with the Poisson-Boltzmann equation. J Phys Chem A 1999 103 5171-5188. 

As a consequence of recent enormous advances in computer technology and in quantum mechanical methodology, quantum mechanics can now be used in new ways within chemistry. For example, reports on the synthesis of new materials now commonly include ab initio calculations of properties in addition to experimental determinations (1). Good comparison of calculation and experiment is used to support the characterization of the compound. 

This chapter focuses almost exclusively on the most recent theoretical investigations of silicenium ions, i.e. of trivalent, positively charged sihcon ions, which have not been covered in earlier reviews - . When appropriate, experimental work on silicenium ions and studies on closely related carbenium ions will be mentioned. This chapter is organized as follows Section ni summarizes briefly recent developments in quantum mechanical methodology pertinent to organosihcon chemistry. Section IV highlights recent computational studies, and Section V presents conclusions and an outlook of future work. The reader is also referred to the accompanying review by Lickiss which describes recent experimental work on silicenium ions. 

The PES concept forms the basis for a variety of theories, models and methods for the study of chemical reactivity. These methods represent a variety of classical, semiclassical, and completely quantum-mechanical methodologies with different degrees of accuracy and applicability to perform calculations of microscopic and macroscopic attributes of chemical reactions. Beyond the investigation of reaction mechanisms, problems which arise from multiphoton excitations in a hypothetical mode-specific chemistry may also be analysed on the basis of the PES concept. Its realization depends on the extent of the intramolecular vibrational redistribution (IVR) which may also be attributed to special PES properties. 

I have examined the corrections listed above, and / think that all of them fail the Schopenhauer test they adulterate the quantum-mechanical methodology as defined above. There is thus a need to go back to the fundamental assumptions of quantum mechanics and reinvent them to produce results that coincide with experimental data. I realize that this is going to be a difficult process, since the methods we criticize here have been part of the teaching of all aspects of the quantum theory for about 80 years. 

A numerical method by which quantum mechanical methodologies are coupled with classical methodologies to study reactive processes. 

V. Gogonea and K. M. Merz, Jr., /. Phys. Chem. A, 103, 5171 (1999). Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson-Boltzmann Equation. 

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