Keywords
ThermochemistryCode (set theory)ChemistryProcess (computing)QuantumStatistical physicsHarmonic oscillatorQuantum chemistryTheoretical computer scienceTheoretical physicsComputer scienceProgramming languageQuantum mechanicsPhysical chemistryPhysics
Related Publications
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
We develop a self-interaction-free exchange-correlation functional which is very accurate for thermochemistry and kinetics. This is achieved by theoretical construction of the f...
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
We present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules. The method is based on Hill...
Molecular dynamics with coupling to an external bath
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...
Intensities in Inorganic Complexes
A method for calculating the intensity of ${d}^{n}$ electronic transitions in inorganic complexes is developed and subsequently applied to the computation of the intensity of th...
<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations
MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program written in Python for streamlining end-state free energ...
Publication Info
- Year
- 2021
- Type
- article
- Volume
- 1200
- Pages
- 113249-113249
- Citations
- 1014
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1014
OpenAlex
Cite This
Tian Lu,
Qinxue Chen
(2021).
Shermo: A general code for calculating molecular thermochemistry properties.
Computational and Theoretical Chemistry
, 1200
, 113249-113249.
https://doi.org/10.1016/j.comptc.2021.113249
Identifiers
- DOI
- 10.1016/j.comptc.2021.113249