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Quantum Chemical Models (Nobel Lecture)
Angewandte Chemie International Edition, 1999The solving of chemical problems to which the answer is unknown or in dispute is the important objective of each theoretical model. How far quantum chemistry has come in this respect is described here for the ab initio concept, which is known to just about every chemist under the name GAUSSIAN.
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1997
Over centuries of development of science, it gradually became clear that our theories are unable to reflect the “physical reality” in all its complexity but can only supply models which describe certain aspects of some phenomena. The Newtonian mechanics, the Maxwellian electrodynamics, thermodynamics, statistical physics, the special and the general ...
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Over centuries of development of science, it gradually became clear that our theories are unable to reflect the “physical reality” in all its complexity but can only supply models which describe certain aspects of some phenomena. The Newtonian mechanics, the Maxwellian electrodynamics, thermodynamics, statistical physics, the special and the general ...
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Polycyclohexanes: Quantum-chemical models
Russian Journal of Organic Chemistry, 2011The steric and electronic structures of organic polymeric structures based on cyclohexane and dodecahydrophenalene were studied in terms of the density functional theory (B3LYP/6-31G*). The examined systems were found to be structurally stable, and their geometric parameters did not differ very strongly from those typical of diamond-like reference ...
T. B. Nguen, R. M. Minyaev, V. I. Minkin
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2018
This chapter examines quantum chemical methods. The remarkable success of quantum chemical methods in contemporary chemical research is due to the availability of powerful computers, of course, but also to the development of accurate methods and of efficient algorithms that implement these methods. Due to its product form, the Hartree–Fock wavefunction
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This chapter examines quantum chemical methods. The remarkable success of quantum chemical methods in contemporary chemical research is due to the availability of powerful computers, of course, but also to the development of accurate methods and of efficient algorithms that implement these methods. Due to its product form, the Hartree–Fock wavefunction
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1997
Abstract The following represents a capsule summary of the nature of ab initio quantum chemical calculations, intended to provide the reader with the minimal background necessary to comprehend the theoretical literature of H-bonds and to evaluate the quality and reliability of a given calculation. For more details about quantum chemistry
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Abstract The following represents a capsule summary of the nature of ab initio quantum chemical calculations, intended to provide the reader with the minimal background necessary to comprehend the theoretical literature of H-bonds and to evaluate the quality and reliability of a given calculation. For more details about quantum chemistry
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Quantum chemical studies on the aminopolynitropyrazoles
Journal of Molecular Modeling, 2010We have explored the geometric and electronic structures, band gap, thermodynamic properties, density, detonation velocity and detonation pressure of aminopolynitropyrazoles using the density functional theory (DFT) at the B3LYP/aug-cc-pVDZ level. The calculated detonation velocity and detonation pressure, stability and sensitivity of model compounds ...
Pasupala, Ravi +3 more
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Quantum chemical calculations of [NiFe] hydrogenase
Current Opinion in Chemical Biology, 2002During the past five years, the metalloenzyme [NiFe] hydrogenase has increasingly attracted the interest of quantum chemists. In particular, different approaches have been applied to investigate the mechanism of the heterolytic splitting of molecular hydrogen. These theoretical studies have stimulated many new questions rather than given final answers.
Matthias, Stein, Wolfgang, Lubitz
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Chemical fragmentation in quantum mechanical methods
Computers & Chemistry, 2000We give a survey on the application of the chemical fragmentation concept in computer modelling of extended covalent systems. It will be stressed that information on molecular topology, as well as location and composition of the reaction centre allows the construction of a reasonable initial guess for the wave function and thus facilitates the solution
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Materials challenges for trapped-ion quantum computers
Nature Reviews Materials, 2021Kenneth R Brown +2 more
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