• Organization: U.S. Department of Health & Human Services
• Updated: 2025-09-06

Background Molecular mechanics (MM) and quantum chemical (QM) calculations are widely applied and powerful tools for the stereochemical and conformational investigations of molecules....

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• Organization: National Institute of Standards and Technology
• Updated: 2023-04-06 00:00:00

This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for...

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• Organization: National Institute of Standards and Technology
• Updated: 2017-09-01 00:00:00

The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of systems and from various simulation techniques. The data...

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• Organization: National Institute of Standards and Technology
• Updated: 2022-09-13 00:00:00

A python package to analyze ``lnPi`` data from Transition Matrix Monte Carlo(TMMC) simulation. The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of...

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• Organization: National Institute of Standards and Technology
• Updated: 2025-04-20 00:00:00

Data associated with the publication entitled: "Population-resolved measurement of an avoided crossing of light-dressed states."A two-level system coupled by a coherent field is a ubiquitous...

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• Organization: Department of Energy
• Updated: 2025-08-27T15:34:03.196Z

OSTI.GOV is the primary search tool for DOE science, technology, and engineering research and development results and the organizational hub for information about the DOE Office of Scientific and...

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