The development of the QM/MM interface and its application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and applications
H. Huang, J. Peng,Y. Zhang, F. L. Gu, Z. Lan* and C. Xu*
Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches.
Ultrafast Internal Conversion Dynamics through the on-the-Fly Simulation of Transient Absorption Pump–Probe Spectra with Different Electronic Structure Methods.
C. Xu, K. Lin, D. Hu, F. L. Gu, M. F. Gelin, Z. Lan*
An efficient implementation of spin–orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics.
Theoretical Studies on Triplet-state Driven Dissociation of Formaldehyde by Quasi-classical Molecular Dynamics Simulation on Machine-Learning Potential Energy Surface.
Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump–Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations.
On-the-fly symmetrical quasi-classical dynamics with Meyer–Miller mapping Hamiltonian for the treatment of nonadiabatic dynamics at conical intersections.
Prediction of the excited-state reaction channels in photo-induced processes of nitrofurantoin using first-principle calculations and dynamics simulations.
Study of the exciton dynamics in perylene bisimide (PBI) aggregates with symmetrical quasiclassical dynamics based on the Meyer-Miller mapping Hamiltonian
J. Zheng, J. Peng, Y. Xie*, Y. Long; X. Ning, Z. Lan*
Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
Ultrafast Excited-State Energy Transfer in DTDCTB Dimers Embedded in a Crystal Environment: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree Method
S. Jiang, J. Zheng, Y. Yi, Y. Xie*, F. Yuan*, Z. Lan*
Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Fe
Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View
Analysis of nonadiabatic molecular dynamics trajectories
Y. Zhu, J. Peng, H. Liu and Z. Lan*
in Book "Quantum Chemistry in the Age of Machine Learning", edited by Pavlo O. Dral, Elsevier, 2022
2011
Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods
E. Fabiano, Z. Lan, Y. Lu and W. Thiel
in Book "Conical Intersections II", edited by D. R. Yarkony, H. Koeppel, W. Domcke, World Scient, Singapore, 2011
2006
Optimal Control of Nonadiabatic Photochemical Processes Induced by Conical Intersections
Y. Ohtsuki, M. Abe, Y Fujimura, Z. Lan and W. Domcke
in Book "Coherent Control of Molecules", edited by B. Lasorne and G. Worth, Collaborative Computational description Project of Molecular Quantum Dynamics(CCP6, Daresbury, UK), 2006
2004
Conical Intersection and Photostability of Aromatic Biomolecules
W. Domcke, A. L. Sobolewski, V. Vallet, Z. Lan and S. Mahapatra
in Book "Quantum Dynamics at Conical Intersections", edited by S. Althorpe and G. Worth, Collaborative Computational description Project of Molecular Quantum Dynamics(CCP6, Daresbury, UK), 2004