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General Introduction: Importance and scope of Chemistry, Nature of matter, laws of chemical combination, Dalton's atomic theory: concept of elements, atoms and molecules, atomic and molecular masses, ...
Extending the Projection-Based Embedding Technique to Open-Shell Systems Using the Huzinaga Equation
Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary ...
General Introduction: Importance and scope of Chemistry, Nature of matter, laws of chemical combination, Dalton's atomic theory: concept of elements, atoms and molecules, atomic and molecular masses, ...
How a quantum view of electron states enabled us to understand the stability of matter It’s generally agreed that this year has been designated the UN International Year of Quantum Science and ...
Since the very early days of our species, we have pondered the fundamental workings of the world and universe around us. This obsession with making sense of a seemingly chaotic and often scary world ...
Can quantum mechanics predict a well-defined and chemically intuitive size and shape for an atom or a molecule? We show that the bounding surface of a chemical species can be naturally defined as the ...
The periodic table is one of those classic images that you find in many science labs and classrooms. It’s an image almost everyone has seen at some time in their life. Who can forget the periodic ...
Photoionization cross sections and partial ion yields of Xe and XeF2 from Xe 3d(5/2), Xe 3d(3/2), and F 1s subshells in the 660-740 eV range are compared to explore effects of the F ligands. The Xe 3d ...
The quantum states in metal clusters bunch into supershells with associated orbitals having shapes resembling those in atoms, giving rise to the concept that selected clusters could mimic the ...
Although we have successfully predicted the observed HHG spectrum in xenon, it is not obvious that the 4d channel will be phase matched, a necessity for HHG. Does the electron–electron interaction ...
Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from ...
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