ArticleJournal of chemical theory and computation2022
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
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Who cites it
44 citing papers in PubMed.
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- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Paradoxical Suppression of Exciton Diffusion by Long-Range Interactions: A Large-Scale Nonadiabatic Dynamics Study.Precision chemistry · 2026Article
- The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine-Guanine Tetramers.The journal of physical chemistry letters · 2026Article
- Understanding the photochemistry of a crystalline push-pull norbornadiene photoswitch.Chemical science · 2026Article
- Accurate Prediction of Photoinduced Electron Transfer Timescales with Nonadiabatic Microcanonical Rate Theory.The journal of physical chemistry letters · 2026Article
- Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories.Journal of chemical theory and computation · 2026Article
- Excited-State Chemistry of Hydroperoxymethyl Thioformate in the Troposphere.The journal of physical chemistry. A · 2026Article
- Simulated Photodissociation Dynamics of the NACS omega · 2026Article
- The CP2K Program Package Made Simple.The journal of physical chemistry. B · 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
- Computational Insight into the Photocatalytic Splitting of HPrecision chemistry · 2026Article
- Slater-Condon Rules and Spin-Orbit Couplings: 2‑(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a Test Case.ACS omega · 2025Article
- Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping.Journal of chemical theory and computation · 2025Article
- A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems.Journal of chemical theory and computation · 2025Article
- Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.Chemical science · 2025Review
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
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17 authors.
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Abstract
Newton-X is an open-source computational platform to perform nonadiabatic molecular dynamics based on surface hopping and spectrum simulations using the nuclear ensemble approach. Both are among the most common methodologies in computational chemistry for photophysical and photochemical investigations. This paper describes the main features of these methods and how they are implemented in Newton-X. It emphasizes the newest developments, including zero-point-energy leakage correction, dynamics on complex-valued potential energy surfaces, dynamics induced by incoherent light, dynamics based on machine-learning potentials, exciton dynamics of multiple chromophores, and supervised and unsupervised machine learning techniques. Newton-X is interfaced with several third-party quantum-chemistry programs, spanning a broad spectrum of electronic structure methods.
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