These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
2. Surface Hopping without Momentum Jumps: A Quantum-Trajectory-Based Approach to Nonadiabatic Dynamics. Martens CC J Phys Chem A; 2019 Feb; 123(5):1110-1128. PubMed ID: 30632757 [TBL] [Abstract][Full Text] [Related]
3. Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics. Kelly A; Markland TE J Chem Phys; 2013 Jul; 139(1):014104. PubMed ID: 23822290 [TBL] [Abstract][Full Text] [Related]
4. Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications. Bai S; Zhang S; Huang C; Shi Q Acc Chem Res; 2024 Oct; ():. PubMed ID: 39381954 [TBL] [Abstract][Full Text] [Related]
6. Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes. Plasser F; Mai S; Fumanal M; Gindensperger E; Daniel C; González L J Chem Theory Comput; 2019 Sep; 15(9):5031-5045. PubMed ID: 31339716 [TBL] [Abstract][Full Text] [Related]
7. WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum-classical simulations and surface hopping trajectories. Schmidt B; Klein R; Cancissu Araujo L J Comput Chem; 2019 Nov; 40(30):2677-2688. PubMed ID: 31411345 [TBL] [Abstract][Full Text] [Related]
8. Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron. Larsen RE; Bedard-Hearn MJ; Schwartz BJ J Phys Chem B; 2006 Oct; 110(40):20055-66. PubMed ID: 17020394 [TBL] [Abstract][Full Text] [Related]
9. How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: a simple generalization of ground-state Kubo theory. Petit AS; Subotnik JE J Chem Phys; 2014 Jul; 141(1):014107. PubMed ID: 25005277 [TBL] [Abstract][Full Text] [Related]
11. A new approach to decoherence and momentum rescaling in the surface hopping algorithm. Subotnik JE; Shenvi N J Chem Phys; 2011 Jan; 134(2):024105. PubMed ID: 21241078 [TBL] [Abstract][Full Text] [Related]
12. Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics. Merritt ICD; Jacquemin D; Vacher M J Chem Theory Comput; 2023 Mar; 19(6):1827-1842. PubMed ID: 36897995 [TBL] [Abstract][Full Text] [Related]
13. Classical and nonclassical effects in surface hopping methodology for simulating coupled electronic-nuclear dynamics. Martens CC Faraday Discuss; 2019 Dec; 221():449-477. PubMed ID: 31573020 [TBL] [Abstract][Full Text] [Related]
14. Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM). Tanimura Y J Chem Phys; 2020 Jul; 153(2):020901. PubMed ID: 32668942 [TBL] [Abstract][Full Text] [Related]
15. Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops. Zhao X; Shu Y; Zhang L; Xu X; Truhlar DG J Chem Theory Comput; 2023 Mar; 19(6):1672-1685. PubMed ID: 36877830 [TBL] [Abstract][Full Text] [Related]
16. Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence. Min SK; Agostini F; Tavernelli I; Gross EKU J Phys Chem Lett; 2017 Jul; 8(13):3048-3055. PubMed ID: 28618782 [TBL] [Abstract][Full Text] [Related]
17. New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach. Shakib FA; Hanna G J Chem Phys; 2016 Jan; 144(2):024110. PubMed ID: 26772557 [TBL] [Abstract][Full Text] [Related]
18. Mixed quantum-classical equilibrium in global flux surface hopping. Sifain AE; Wang L; Prezhdo OV J Chem Phys; 2015 Jun; 142(22):224102. PubMed ID: 26071696 [TBL] [Abstract][Full Text] [Related]
19. Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum classical limit. Krishna V J Chem Phys; 2007 Apr; 126(13):134107. PubMed ID: 17430016 [TBL] [Abstract][Full Text] [Related]