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Quantum Chemical Calculations of NMR Parameters
2006Abstract: The main goal of this chapter is to provide a basis for understanding basic connections between NMR experiment and in silico computer simulation tech- niques. We outline the capability of modern theoretical approaches to assist with interpretation of experimental NMR data in terms of molecular structure.
Wolfgang Schöfberger +2 more
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Quantum Chemical Calculations on Positronic Systems
2003The positron, which existence has been foreseen by Dirac theory and his invariant wave equation [1], is the antiparticle of the electron, with the mass and spin equal to those of the electron, but with the opposite (positive) charge. The particle itself has been detected in the cosmic rays by Anderson [2] in 1933, whereas in 1946 Wheeler predicted the ...
Krzysztof Strasburger, Henryk Chojnacki
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Large-Scale Quantum Chemical Calculation
2019Quantum chemical calculations give electronic structures, energies, geometries, and properties of molecular systems, and then their reactivities and functions are analyzed and predicted. Approximations, acceleration, parallelization, and the features of calculation methods from the viewpoint of computer use are introduced.
Kazuya Ishimura, Masato Kobayashi
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Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-Water Prediction
Molecules, 2023Dipankar Roy, Chandan Patel
exaly
Aggregation of kanamycin A. Quantum chemical calculations
2018Chemistry of molecular ...
Matulis, Vadim E., Bosko, Ivan P.
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