Umbrella Sampling for Excited States Using a Semiempirical Method

A 60.2 KB dataset by Dóra Vörös, last updated May 2026, presents a workflow for studying excited-state relaxation mechanisms. The data likely contains results from potential energy surface scans, nonadiabatic dynamics simulations, and umbrella sampling for a push-pull stilbene derivative. It was created using the semiempirical MRCI/OM2 method to simulate photoisomerization.

Use Cases

• Analyzing free energy barriers for conical intersection accessibility based on umbrella sampling results.
• Studying the evolution of free energy and entropy along excited-state relaxation pathways.
• Characterizing distinct conical intersections for molecular isomers based on potential energy surface scans.
• Validating semiempirical methods for simulating photoisomerization processes.

Strengths

• Includes a complete workflow for studying excited-state relaxation mechanisms.
• Applies a specific, documented semiempirical method (MRCI/OM2) to a named molecule (4-(N,N-dimethylamino)-4′-nitrostilbene).
• Identifies and characterizes five distinct conical intersections for trans and cis isomers.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 60.2 KB size indicates a very limited scope, likely containing summary or illustrative data rather than extensive raw outputs.

Provenance

Source

figshare

Collection Method

Generated via computational simulations using the semiempirical MRCI/OM2 method.

Freshness

Last updated 2026-05-18 19:39:47