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Related Concept Videos

Calculating Standard Free Energy Changes02:49

Calculating Standard Free Energy Changes

24.6K
The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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Free Energy01:21

Free Energy

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Free energy—abbreviated as G for the scientist Gibbs who discovered it—is a measurement of useful energy that can be extracted from a reaction to do work. It is the energy in a chemical reaction that is available after entropy is accounted for. Reactions that take in energy are considered endergonic and reactions that release energy are exergonic. Plants carry out endergonic reactions by taking in sunlight and carbon dioxide to produce glucose and oxygen. Animals, in turn, break...
51.6K
Gibbs Free Energy02:39

Gibbs Free Energy

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One of the challenges of using the second law of thermodynamics to determine if a process is spontaneous is that it requires measurements of the entropy change for the system and the entropy change for the surroundings. An alternative approach involving a new thermodynamic property defined in terms of system properties only was introduced in the late nineteenth century by American mathematician Josiah Willard Gibbs. This new property is called the Gibbs free energy (G) (or simply the free...
37.8K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
13.3K

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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Rapid FF Generation via Hessian-Informed Initial Parameters and Automated Refinement.

Mikaela Farrugia1, Paul Helquist1, Per-Ola Norrby2

  • 1Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Journal of Chemical Theory and Computation
|December 30, 2025
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Summary
This summary is machine-generated.

The QFUERZA method enhances force field parameter generation from electronic structure calculations. It improves accuracy and speeds up optimization for complex chemical reactions.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Force Field Development

Background:

  • Traditional methods for generating force field parameters from electronic structure calculations have limitations.
  • The FUERZA method and its modifications represent advancements in this field.
  • Optimization of force constants is crucial for accurate molecular simulations.

Purpose of the Study:

  • To present the QFUERZA method, addressing shortcomings of previous approaches.
  • To integrate QFUERZA into the Q2MM workflow for comprehensive force field optimization.
  • To improve the accuracy and efficiency of generating ground-state and transition-state force fields.

Main Methods:

  • Development and application of the QFUERZA method for deriving force constants.
  • Integration of QFUERZA within the Q2MM workflow, utilizing a gradient optimizer.
  • Generation of force fields for *cis*-platinum and a rhodium-catalyzed hydrogenation transition state.

Main Results:

  • QFUERZA demonstrated improved accuracy for both ground-state and transition-state force field generation.
  • QFUERZA outperformed three other simple force constant derivation methods.
  • Using QFUERZA as a starting point led to faster convergence and excellent agreement with reference data in the Q2MM workflow.
  • QFUERZA-derived parameters aided in identifying transition-specific parameters, automating refinement.

Conclusions:

  • QFUERZA offers a significant improvement for generating accurate and optimized force fields.
  • The method streamlines the parameterization process, particularly for complex chemical systems.
  • QFUERZA facilitates automated selection of parameters crucial for transition-state refinement.