ArticleJournal of chemical theory and computation2023
LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
8 citing papers in PubMed, 13 citations in OpenAlex.
- Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals.Journal of chemical theory and computation · 2026Article
- An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses.Journal of chemical theory and computation · 2025Article
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States.The journal of physical chemistry. A · 2025Article
- Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model.Journal of chemical theory and computation · 2024Article
- Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations.Journal of chemical theory and computation · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a theoretical framework for a hybrid linear vibronic coupling model electrostatically embedded into a molecular mechanics environment, termed the linear vibronic coupling/molecular mechanics (LVC/MM) method, for the surface hopping including arbitrary coupling (SHARC) molecular dynamics package. Electrostatic embedding is realized through the computation of interactions between environment point charges and distributed multipole expansions (DMEs, up to quadrupoles) that represent each electronic state and transition densities in the diabatic basis. The DME parameters are obtained through a restrained electrostatic potential (RESP) fit, which we extended to yield higher-order multipoles. We also implemented in SHARC a scheme for achieving roto-translational invariance of LVC models as well as a general quantum mechanics/molecular mechanics (QM/MM) interface, an OpenMM interface, and restraining potentials for simulating liquid droplets. Using thioformaldehyde in water as a test case, we demonstrate that LVC/MM can accurately reproduce the solvation structure and energetics of rigid solutes, with errors on the order of 1-2 kcal/mol compared to a BP86/MM reference. The implementation in SHARC is shown to be very efficient, enabling the simulation of trajectories on the nanosecond time scale in a matter of days.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.