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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
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Equilibrium Conditions for a Particle01:23

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When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
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The Quantum-Mechanical Model of an Atom02:45

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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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Thermodynamic Systems01:06

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A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
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Related Experiment Video

Updated: Dec 21, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Sree Ganesh Balasubramani1, Guo P Chen1, Sonia Coriani2

  • 1Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.

The Journal of Chemical Physics
|May 17, 2020
PubMed
Summary

TURBOMOLE provides efficient quantum chemistry software for molecular simulations. Recent updates enhance excited-state, relativistic, and solvation calculations, improving accuracy and performance on accessible hardware.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • TURBOMOLE is a long-standing collaborative project developing computational chemistry software.
  • The suite focuses on accurate and efficient electronic structure methods for various systems.

Purpose of the Study:

  • To review recent advancements in the TURBOMOLE software suite.
  • To highlight new functionalities and their applications in quantum chemical simulations.

Main Methods:

  • Focus on density functional theory, RPA, GW-Bethe-Salpeter, and coupled-cluster methods.
  • Utilizes Gaussian basis sets and fast, low-scaling algorithms.
  • Incorporates recent developments in excited-state, relativistic, and solvation methods.

Main Results:

  • Demonstrates enhanced capabilities for excited-state, Green's function, and relativistic calculations.
  • Presents applications with accuracy and timing data for various systems.
  • Summarizes software interfaces, licensing, and distribution models.

Conclusions:

  • TURBOMOLE continues to evolve, offering advanced computational tools for diverse chemical and physical systems.
  • The review details recent functional additions and their practical implications.