ArticleThe journal of physical chemistry. A2022
Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 23 citations in OpenAlex.
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials.Digital discovery · 2025Article
- Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method.The journal of physical chemistry. B · 2025Article
- Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry.The journal of physical chemistry. A · 2024Review
- A Portrait of the Chromophore as a Young System-Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives.Molecules (Basel, Switzerland) · 2024Article
- Surface hopping modeling of charge and energy transfer in active environments.Physical chemistry chemical physics : PCCP · 2023Review
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present the implementation of trajectory surface-hopping nonadiabatic dynamics for a polarizable embedding QM/MM formulation. Time-dependent density functional theory was used at the quantum mechanical level of theory, whereas the molecular mechanics description involved the polarizable AMOEBA force field. This implementation has been obtained by integrating the surface-hopping program Newton-X NS with an interface between the Gaussian 16 and the Tinker suites of codes to calculate QM/AMOEBA energies and forces. The implementation has been tested on a photoinduced electron-driven proton-transfer reaction involving pyrimidine and a hydrogen-bonded water surrounded by a small cluster of water molecules and within a large water droplet.
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