ReviewWiley interdisciplinary reviews. Computational molecular science
Nonadiabatic dynamics: The SHARC approach.
Review in Wiley interdisciplinary reviews. Computational molecular science. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 134 papers.
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Who cites it
134 citing papers in PubMed.
- Article
- From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype.Faraday discussions · 2026Article
- A Theoretical Investigation of Nonadiabatic Dynamics and Time-Resolved NEXAFS Spectra of Uracil.ACS omega · 2026Article
- Simulated transient absorption reveals torsion-dependent nonradiative relaxation in a near-infrared nanographene emitter.Chemical science · 2026Article
- SURFXsim: Free-Energy Simulations of Spin-Forbidden Events with a Spin-Gap Collective Variable.Journal of chemical theory and computation · 2026Article
- Article
- Paradoxical Suppression of Exciton Diffusion by Long-Range Interactions: A Large-Scale Nonadiabatic Dynamics Study.Precision chemistry · 2026Article
- Article
- NATPS: Nonadiabatic Transition Path Sampling Using the Time-Reversible Mapping Approach to Surface Hopping.The journal of physical chemistry letters · 2026Article
- Elucidating the Transition Kernel and Anharmonic Coupling in the Spin-crossover Process of a [FeAngewandte Chemie (International ed. in English) · 2026Article
- Time-Resolved Laser-Induced Ring-Opening and Dissociation Dynamics in Bromothiophene Isomers.Journal of the American Chemical Society · 2026Article
- New Insights into Intersystem Crossing in Substituted Aromatics: Singlet-Triplet Conversion in Carbonyl-Substituted Anthracenes.The journal of physical chemistry. B · 2026Article
- Accurate Prediction of Photoinduced Electron Transfer Timescales with Nonadiabatic Microcanonical Rate Theory.The journal of physical chemistry letters · 2026Article
- Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer.The journal of physical chemistry. A · 2026Article
- Tutorial on WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamics and Kinetics of Atom-Diatom Collisions.ACS physical chemistry Au · 2026Article
- Article
- 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
- Machine learning spectroscopy to advance computation and analysis.Chemical science · 2025Review
- Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves.Nature communications · 2025Article
- Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping.Journal of chemical theory and computation · 2025Article
74 more citing papers are in PubMed but not listed here.
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Authors and funding
3 authors.
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Abstract
We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for excited-state nonadiabatic dynamics simulations. As a generalization of the popular surface hopping method, SHARC allows simulating the full-dimensional dynamics of molecules including any type of coupling terms beyond nonadiabatic couplings. Examples of these arbitrary couplings include spin-orbit couplings or dipole moment-laser field couplings, such that SHARC can describe ultrafast internal conversion, intersystem crossing, and radiative processes. The key step of the SHARC approach consists of a diagonalization of the Hamiltonian including these couplings, such that the nuclear dynamics is carried out on potential energy surfaces including the effects of the couplings-this is critical in any applications considering, for example, transition metal complexes or strong laser fields. We also give an overview over the new SHARC2.0 dynamics software package, released under the GNU General Public License, which implements the SHARC approach and several analysis tools. The review closes with a brief survey of applications where SHARC was employed to study the nonadiabatic dynamics of a wide range of molecular systems. This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and KineticsSoftware > Simulation MethodsSoftware > Quantum Chemistry.
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