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Related Concept Videos

Quantum Numbers02:43

Quantum Numbers

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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Carbohydrates are an essential part of the diet in humans and animals. Grains, fruits, and vegetables are natural sources of carbohydrates that provide energy to the body, particularly through glucose, a simple sugar that is a component of starch and an ingredient in many staple foods. The stoichiometric formula (CH2O)n, where n is the number of carbons in the molecule represents carbohydrates. In other words, the ratio of carbon to hydrogen to oxygen is 1:2:1 in carbohydrate molecules. This...
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Organic chemistry is the study of compounds of carbon called organic compounds. Organic compounds either originate from living organisms or are synthesized by chemists. A defining trait of these compounds is the presence of carbon as the principal element, which is bonded to other carbon atoms and other elements such as hydrogen, oxygen, nitrogen, and sulfur. The existence of a wide array of organic molecules is a consequence of carbon atoms’ ability to form up to four strong bonds to...
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The cell is chemically composed of water, organic molecules and inorganic ions.
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The polarity of the water molecule and its resulting hydrogen bonding makes water a unique substance with special properties that are intimately tied to the processes of life. Life originally evolved in an aqueous environment, and most of an organism’s cellular chemistry and metabolism occur inside the aqueous contents of the cell’s cytoplasm. Special properties of water are its high heat capacity...
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Production and Targeting of Monovalent Quantum Dots
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Serenity: A subsystem quantum chemistry program.

Jan P Unsleber1, Thomas Dresselhaus1, Kevin Klahr1

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster Corrensstraße 40, Münster, 48149, Germany.

Journal of Computational Chemistry
|January 12, 2018
PubMed
Summary
This summary is machine-generated.

We introduce Serenity, a new quantum chemistry program designed for subsystem methodology. It offers robust and extensible features for advanced computational chemistry calculations.

Area of Science:

  • Computational Quantum Chemistry
  • Methodology Development

Background:

  • Subsystem methodology is crucial for large molecular systems.
  • Existing quantum chemistry programs may lack specific features for subsystem approaches.
Keywords:
computational chemistrydensity-based embeddingquantum chemistrysoftware packagesubsystem density-functional theory

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