Zhenggang Lan
QCGED
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Preprint:

On-the-fly simulations of transient absorption pump-probe spectra: combining mapping dynamics with doorway-window protocol, Z. Li, J. Peng, Y. Zhu, C. Xu, M. F. Gelin*, F. L. Gu* and Z. Lan*, ChemRxiv, 2024.
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Papers:

2024

Limitation on C=N → B–O complex formation for isoindigo derivatives and its neglectable electron-withdrawing add-on effect
Z. Xiong, X. Zou, L. Luo, X. Liang, S. Liu, Y. Mu*, Z. Lan*, C. Liu, X. Wan,*
Tetrahedron Lett., 2024, 140, 155039
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On-the-fly simulation of time-resolved fluorescence spectra and anisotropy
C. Xu, C. Lin, J. Peng, J. Zhang, S. Lin, F. L. Gu, M. F. Gelin, Z. Lan*
J. Chem. Phys., 2024, 160(10), 104109
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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*
J. Chem. Phys., 2024, 160, 234101
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The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
J. Peng, H. Liu* and Z. Lan*
J. Chem. Phys., 2024, 160, 224305
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Tetraazaisoindigos: Serpentine Syntheses and Their Expected and Unexpected Photophysical and Electronic Properties
T. Wei, Q. Sun, W. Yang, J. Zhang, X. Chen, Y. Mu, Z. Lan, C. Liu, X. Wan*
Chem. Eur. J., 2024, 1, e202402199
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Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo Molecules
Y. Zhu, M. Li, C. Xu and Z. Lan*
Sci. Data, 2024, 11, 948
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Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with the Tensor Network Method
S. Liu, J. Peng*, P. Bao. Q. Shi and Z. Lan*
J. Phys. Chem. A, 2024, 128(31), 6337–6350
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Unsupervised Machine Learning in the Analysis of Nonadiabatic Molecular Dynamics Simulation
Y. Zhu, J. Peng, C. Xu and Z. Lan*
J. Phys. Chem. Lett., 2024, 15(38), 9601-9619
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mpsqd: A matrix product state based Python package to simulate closed and open system quantum dynamics
W. Guan, P. Bao, J. Peng, Z. Lan and Q. Shi*
J. Chem. Phys., 2024, 161, 122501
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A recyclable dynamic semiconducting polymer consisting of Pauli-paramagnetic diradicaloids promoted and stabilized by catechol–boron coordination
Y. Mu,* C. Xiong, M. Cui, M. Sun, X. Chen, B. Xiao, H. Sang, Z. Wang, H. Liu, Z. Lan, Y. Song* and X. Wan *
Chem. Sci., 2024, Accepted, -
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2023

On-the-Fly Nonadiabatic Dynamics of Caffeic Acid Sunscreen Compound.
X. Kang, Y. Zhu, J. Zhang, C. Xu, Z. Lan*
Chin. J. Chem. Phys., 2023, 36, 561-572
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Influence of Mode-Specific Excitation on the Nonadiabatic Dynamics of Methyl Nitrate (CH3ONO2).
J. Zhang, J. Peng, Y. Zhu, D. Hu*, Z. Lan*
J. Phys. Chem. Lett., 2023, 14 (29), 6542–6549
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Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network method.
J. Peng, D. Hu, H. Liu, Q. Shi, P. Bao, Z. Lan*
J. Chem. Phys., 2023, 159, 224301
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Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations
Y. Zhang, C. Xu, and Z. Lan*
J. Chem. Theory Comput., 2023, 19, 8718–8731
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The Effects of Methoxylated Isoindigo on the Optical and Charge Transport Properties of the Corresponding Polymers.
Z. Xiong, W. Wen, Y. Zhu, Y. Mu*, Z. Zhao*, Z. Lan, X. Wan*, Y. Liu
Macromol. Mater. Eng., 2023, 308, 2200688
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2022

Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches.
Q. Cui, J. Peng, C. Xu, Z. Lan*
J. Chem.Theory Comput., 2022, 18, 910-924
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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*
J. Phys. Chem. Lett., 2022, 13, 661-668
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Hydrolytic transformation mechanism of tetracycline antibiotics: Reaction kinetics, products identification and determination in WWTPs.
S. Zhong, B. Yang*, Q. Xiong, W. Cai, Z. Lan, G. Ying*
Ecotoxicol. Environ. Saf., 2022, 229, 113063
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Understanding photolysis of CH3ONO2 with on-the-fly nonadiabatic dynamics simulation at the ADC(2) level
J. Zhang, J Peng, D. Hu*, C. Xu*, Z. Lan*
Chin. J. Chem. Phys., 2022, 35, 451
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Design and nonadiabatic photoisomerization dynamics study of a three-stroke light-driven molecular rotary motor.
J. Ma, S. Yang, D. Zhao, C. Jiang*, Z. Lan*, F. Li
Int. J. Mol. Sci., 2022, 23(7), 3908
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Effect of Temperature on Photoisomerization Dynamics of a Newly Designed Two-Stroke Light-Driven Molecular Rotary Motor.
J. Ma, D Zhao, C Jiang*, Z. Lan*, F Li
Int. J. Mol. Sci., 2022, 23(17), 9694
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Thiazoloisoindigo-based ambipolar polymers for excellent balanced hole and electron mobility.
B. Li*, X. Zou, M. Xiong, Q. Li, X. Kang, Y. Mu*, J. Wang, J. Pei, C. Yang, Z. Lan and X. Wan*
Mater. Chem. Front., 2022, 6(22), 3369-3381
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Significant Impact of Deprotonated Status on the Photoisomerization Dynamics of Bacteriophytochrome Chromophore.
H. Huang, C. Xu*, K. Lin, J. Peng, F. Gu, Z. Lan*
Chin. Chem. Lett., 2022, 34, 107850
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The principal component analysis of the ring deformation in the nonadiabatic surface hopping dynamic.
Y. Zhu, J. Peng, X. Kang, C. Xu, Z. Lan*
Phys. Chem. Chem. Phys., 2022, 24, 24362-24382
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Automatic Evolution of Machine-Learning based Quantum Dynamics with Uncertainty Analysis.
K. Lin, J. Peng, C. Xu, F. Gu, Z. Lan*
J. Chem. Theory Comput., 2022, 18, 5837–5855
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The Impact of the Different Geometrical Restrictions on the Nonadiabatic Photoisomerization of Biliverdin Chromophore.
Y. Fang, H. Huang, K. Lin, C. Xu*, J. Peng, F. Gu, and Z. Lan*
Phys. Chem. Chem. Phys., 2022, 24, 26190-26199
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Trajectory Propagation of Symmetrical Quasi-Classical Dynamics with Meyer-Miller Mapping Hamiltonian Using Machine Learning.
K. Lin, J. Peng, C. Xu, F. Gu*, Z. Lan*
J. Phys. Chem. Lett., 2022, 13, 11678−11688
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2021

An efficient implementation of spin–orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics.
J. Liu*, Z. Lan, J. Yang*
Phys. Chem. Chem. Phys., 2021, 23, 22313-22323
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Theoretical Studies on Triplet-state Driven Dissociation of Formaldehyde by Quasi-classical Molecular Dynamics Simulation on Machine-Learning Potential Energy Surface.
S. Lin, D. Peng, W. Yang, F. L. Gu*, Z. Lan*
J. Chem. Phys, 2021, 155, 214105
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Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH3ONO2) by on-the-fly surface hopping simulation.
J. Zhang, J. Peng, D. Hu*, Z. Lan*
Phys. Chem. Chem. Phys., 2021, 23, 25597-25611
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Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump–Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations.
D. Hu, J. Peng, L. Chen, M. F. Gelin, Z. Lan*
J. Phys. Chem. Lett., 2021, 12, 9710-9719
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On-the-fly symmetrical quasi-classical dynamics with Meyer–Miller mapping Hamiltonian for the treatment of nonadiabatic dynamics at conical intersections.
D. Hu, Y. Xie, J. Peng, Z. Lan*
J. Chem. Theory Comput., 2021, 17, 3267-3279
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Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural Network.
K. Lin, J. Peng, F. L. Gu*, Z. Lan*
J. Phys. Chem. Lett., 2021, 12, 10225-10234
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Prediction of the excited-state reaction channels in photo-induced processes of nitrofurantoin using first-principle calculations and dynamics simulations.
K. Lin, D. Hu, J. Peng, Xu. C, F. L. Gu*, Z. Lan*
Chemosphere, 2021, 281, 130831
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Analysis of bath motion in MM-SQC dynamics via dimensionality reduction approach: Principal component analysis
J. Peng, Y. Xie, D. Hu, Z. Lan*
J. Chem. Phys., 2021, 154, 094122
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Real-time GW-BSE Investigations on Spin-Valley Exciton Dynamics in Monolayer Transition Metal Dichalcogenide.
X. Jiang, Q. Zheng, Z. Lan, W. A. Saidi, X. Ren and J. Zhao*
Sci. Adv., 2021, 7, eabf3759
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2020

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*
Phys. Chem. Chem. Phys., 2020, 22, 18192-18204
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2019

Treatment of Nonadiabatic Dynamics by On-The-Fly Trajectory Surface Hopping Dynamics
J. Peng, Y. Xie, D. Hu, L Du, Z. Lan*
Acta Physico-Chimica Sinca, 2019, 35, 28-48
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Initial sampling in symmetrical quasiclassical dynamics based on Li-Miller mapping Hamiltonian
J. Zheng, Y. Xie*, S. Jiang, Y. Long, X. Ning, Z. Lan*
Phys. Chem. Chem. Phys., 2019, 21, 26502-26514
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Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics
J. Peng, Y. Xie, D. Hu, Z. Lan*
J. Chem. Phys., 2019, 150, 164126
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Diabatic Hamiltonian construction in van der Waals heterostructure complexes.
Y. Xie, H. Sun, Q. Zheng, J. Zhao, H. Ren*, Z. Lan*
J. Mater. Chem. A, 2019, 7, 27484-27492
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2018

Inclusion of Machine Learning Kernel Ridge Regression Potential Energy Surfaces in On-the-Fly Nonadiabatic Molecular Dynamics Simulation
D. Hu, Y. Xie, X Li, L. Li, Z. Lan*
J. Phys. Chem. Lett., 2018, 9, 2725-2732
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Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
X.Li, D. Hu, Y. Xie, Z. Lan*
J. Chem. Phys, 2018, 149, 244104
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The role of the charge-transfer states in the ultrafast excitonic dynamics of the DTDCTB dimers embedded in a crystal environment
S. Jiang, Y. Xie*, Z. Lan*
Chem. Phys., 2018, 515, 603-613
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Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
Y. Xie, J. Zheng, Z. Lan*
J. Chem. Phys., 2018, 149, 174105
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Ultrafast Unidirectional Chiral Rotation in the Z–E photoisomerization of Two Azoheteroarene Photoswitches
X. Pang, C. Jiang,* Y. Qi, L.Yuan, D. Hu, X. Zhang, D. Zhao, D. Wang, Z. Lan*, F. Li
Phys. Chem. Chem. Phys., 2018, 20, 25910-25917
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Superatom Molecular Orbitals as an Interfacial Charge Separation State
H. Guo, C. Zhao, Q. Zheng*, Z. Lan, O. V. Prezhdo, W. A. Saidi, J. Zhao*
J. Phys. Chem. Lett., 2018, 9, 3485-3490
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Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces
Q. Zheng, Y. Xie, Z. Lan, O. Prezhdo, W. A. Saidi, and J. Zhao*
Phys. Rev. B, 2018, 97, 205417
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Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors
L. Zhang, Q Zheng, Y. Xie, Z. Lan, O. V. Prezhdo, W. A. Saidi, J. Zhao*
Nano Lett., 2018, 18, 1592
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A new approach to thiazoloisoindigo and derivatives using a lithium tetramethylpiperidine promoted cyclization to thiazoloisatin
C. Li, H. Zhang, S. Mirie, J. Peng, M. Cai, X. Wang, Z. Lan, X. Wan
Org. Chem. Front., 2018, 5, 442-446
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Enhanced rate performance of Al-doped Li-rich layered cathode material via nucleation and post-solvothermal method
W. Yan; Y. Xie; J. Jiang; D. Sun; X. Ma; Z. Lan*; Y. Jin
Acs Sustain Chem. Eng., 2018, 6, 4625-4632
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Nickel catalysis enables access to thiazolidines from thioureas via oxidative double isocyanide insertion reactions
W.-K. Yuan; Y. F. Liu; Z. Lan; L.-R. Wen; M. Li
Org. Let., 2018, 20, 7158-7162
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2017

Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
J. Zheng, Y. Xie*, S Jiang, Y Long, X Ning, Z. Lan*
Chin. J. Chem. Phys., 2017, 30(6), 800−810
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Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes
Y. Xie, S. Jiang, J. Zheng, Z. Lan*
J. Phys. Chem. A, 2017, 121, 9567–9578
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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*
J. Phys. Chem. C, 2017, 121, 27263–27273
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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
X. Li, Y. Xie, D. Hu, Z. Lan*
J. Chem. Theory Comput., 2017, 13, 4611-4623
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Nonadiabatic dynamics simulation of keto isocytosine: Comparison of dynamical performance of different electronic structure methods
D. Hu, Y. Liu, A. L. Sobolewski, Z. Lan*
Phys. Chem. Chem. Phys., 2017, 19, 19168-19177
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The behavior of hydroxide and hydronium ions at the hexadecane–water interface studied with second harmonic generation and zeta potential measurements
W. Gan*, W. Wu, F. Yang, D. Hu, H. Fang, Z. Lan*, Q. Yuan*
Soft Matter, 2017, 13, 7962-7968
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Photodimerization Kinetics of a Styrylquinoline Derivative in Langmuir–Blodgett Monolayers Monitored by Second Harmonic Generation
Y. Ma, Y. Xie, L. Lin, L. Zhang, M. Liu, Y. Guo, Z. Lan*, Z. Lu*
J. Phys. Chem. C, 2017, 121, 23541–23550
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N-Alkylation vs O-Alkylation: Influence on the Performance of a Polymeric Field-Effect Transistors Based on a Tetracyclic Lactam Building Block
M. Cai, Z. Zhao, Y. Liu, X. Wang, Y. Liu, Z. Lan, X. Wan*
Macromolecules, 2017, 50, 8497–8504
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Unexpected Opposite Influences of Para vs Ortho Backbone Fluorination on the Photovoltaic Performance of a Wide-Bandgap Conjugated Polymer
M. Cai, X. Bao, Y. Liu, C. Li, X. Wang, Z. Lan*, R. Yang*, X. Wan*
Chem. Mater., 2017, 29, 9162–9170
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Initial state-specific photodissociation dynamics of pyrrole via 1πσ*/S0 conical intersection initiated with optimally controlled UV-laser pulses
K. Nandipati1, Z. Lan, H. Singh, S. Mahapatra*
Eur. Phys. J. D, 2017, 71, 222
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An alternative laser driven photodissociation mechanism of pyrrole via πσ*1∕S0 conical intersection
K. Nandipati, Z. Lan, H. Singh, S. Mahapatra*
J. Chem. Phys., 2017, 146, 214304
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Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface
Q. Zheng, W. Saidi, Y. Xie, Z. Lan, O. Prezhno, H. Petek, J. Zhao
Nano Lett., 2017, 17, 6435-6442
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"Watching" the Dark State in Ultrafast Nonadiabatic Photoisomerization Process of a Light-Driven Molecular Rotary Motor
X. Pang, X. Cui, D. Hu, C. Jiang*, D. Zhao, Z. Lan*, F. Li.
J. Phys. Chem. A, 2017, 121, 1240–1249
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Porous Graphdiyne Applied for Sodium Ion Storage
S. Zhang, J. He, J. Zheng, C. Huang*, Q. Lv, K. Wang, N. Wang and Z. Lan*
J. Mater. Chem. A, 2017, 5, 2045-2051
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Hydrogen Bond Dynamics Governs the Effective Photoprotection Mechanism of Plant Phenolic Sunscreens
F. Liu, L. Du, Z. Lan and J. Gao. Liu
Photoch. Photobio. Sci., 2017, 16, 211-219
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Surface-enhanced Raman scattering of dipolar molecules by the graphene Fermi surface modulation with different dipole moments
M. Zhang, Y. Leng, J. Huang, J Yu, Z. Lan, C Huang
Appl. Surf. Sci., 2017, 425, 654–662
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One-pot homopolymerization of thiophene-fused isoindigo for ambient-stable ambipolar organic field-effect transistors
H. Zhang, Z. Zhao, N. Zhao, Y. Xie, M. Cai, X. Wang, Y. Liu, Z. Lan and X. Wan
RSC Adv., 2017, 7, 25009-25018
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2016

Atomic resolution insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids
L Du, C. Geng, D*, Z. Lan*, C. Liu
J. Phys. Chem. B, 2016, 120, 6721-6729
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Ultrafast Structural Flattening Motion in Photoinduced Excited State Dynamics of a Bis(dimine) Copper(I) Complex
L. Du, and Z. Lan*
Phys. Chem. Chem. Phys., 2016, 18, 7641-7650
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Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-dependent Hartree (ML-MCTDH) Method
J. Zheng, Y. Xie*, S. Jiang, Z. Lan*
J. Phys. Chem. C, 2016, 120, 1375-1389
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Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface
W. Chu, W.A. Saidi, Q. Zheng*, Y. Xie, Z. Lan, O.V. Prezhdo, H. Petek and J. Zhao*
J. Am. Chem. Soc., 2016, 138, 13740-13749
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2015

Antiaromatic Characteristic Analysis of 1,4-Diazapentalene Derivatives: A Theoretical Study
J. Zheng, X. Zhuang, L. Qiu, Y. Xie, X. Wan*, Z. Lan*
J. Phys. Chem. A, 2015, 119, 3762-3769
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Nonadiabatic Dynamics and Photoisomerization of Biomimetic Photoswitches
D. Hu, J. Huang, Y. Xie, L. Yue, X. Zhuang, Z. Lan*
Chem. Phys., 2015, 463, 95-105
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Theoretical Studies on Nonadiabatic Process in Chemical Dynamics
D. Hu, Y. Xie*, J. Huang, L. Du, J. Zheng, Z. Lan*
Scientia Sinica Chimica, 2015, 45, 777-799
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Computational Modeling of Photoexcitation in DNA Single and Double Strands
Y. Lu, Z. Lan*, W. Thiel*
Top Curr. Chem., 2015, 356, 89-122
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Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View
J. Wang, J. Huang, L. Du, Z. Lan*
J. Phys. Chem. A, 2015, 119, 6937-6948
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Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
Y. Liu, J. Guan, D. Hu, L. Du, H. Sun, J. Gao, J. Zhao*, Z. Lan*
J. Phys. Chem. C, 2015, 119,16, 8417-8430
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An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
L. Du, and Z. Lan*
J. Chem.Theory Comput, 2015, 11, 1360
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Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn-Teller Effect
J. Huang, L. Du, J. Wang, Z. Lan*
J. Phys. Chem. C, 2015, 119, 7578-7589
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Full-dimensional Multilayer Multiconfigurational Time-dependent Hartree Study of Electron Transfer Dynamics in the Anthracene/C60 Complex
Y. Xie, J. Zheng, Z. Lan*
J. Chem. Phys., 2015, 142, 084706
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The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation
L. Yue, Z. Lan*, Y. Liu*
J. Phys. Chem. Lett., 2015, 6, 540-548
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Efficiency Phosphorescent OLEDs with a Low roll-off Based on a Hetero-triplet Iridium Complex
L. Han, D. Zhang*, J. Wang, Z. Lan, R. Yang*
Dyes Pigm, 2015, 113, 649-654
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Study of Adsorption Behavior and Inhibition Mechanism of Mild Steel in Hydrochloric Acid by a Novel Thiadiazole Derivative
Z. Cong, W. Li*, D. Hu, Z. Lan, B. Hou
Electrochemistry, 2015, 83, 262-267
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Extended Isoindigo Core: Synthesis and Applications as Solution-processable n-OFET Materials in Ambient Conditions
S. Xu, N. Ai, J. Zheng, N. Zhao, Z. Lan, L. Wen, X. Wang*, J. Pei, X. Wan*
Rsc Adv., 2015, 5, 8340-8344
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Theoretical Analysis of Excited States and Energy Transfer Mechanism in Conjugated Dendrimers
J. Huang, L. Du, D. Hu, Z. Lan*
J. Comput. Chem., 2015, 36, 151-163
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2014

Reductive Ring Closure Methodology toward Heteroacenes Bearing a Dihydropyrrolo[3,2 b]pyrrole Core: Scope andLlimitation
L. Qiu, X. Wang, N. Zhao, S. Xu, Z. An, X. Zhuang, Z. Lan, L. Wen, X. Wan*
J. Org. Chem., 2014, 79, 11339-11348
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Benzo[f]benzo- [5,6]indolo[3,2-b]indole: a Stable Unsubstituted 4n-electron Acene with an Antiaromatic 1,4-diazapentalene Core
L. Qiu, X. Zhuang, N. Zhao, X. Wang, Z. An, Z. Lan*, X. Wan*
Chem. Commun., 2014, 50, 3324-3327
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Insight into Enhanced Cycling Performance of LiO2 Batteries Based on Binary CoSe2/CoO Nanocomposite Electrodes
S. Dong, S. Wang, J. Guan, S. Li, Z. Lan, C. Chen, C. Shang, L. Zhang, X. Wang, L. Gu*, G. Cui*, L. Chen
J. Phys. Chem. Lett., 2014, 5, 615-621
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2013

Tracking of the Molecular Motion in the Primary Event of Photoinduced Reactions of a Phytochromobilin Model
X. Zhuang, J. Wang, Z. Lan*
J. Phys. Chem. B, 2013, 117, 15976-15986
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Dynamics of Triplet-State Photochemistry of Pentanal: Mechanisms of Norrish I, Norrish II, and H Abstraction Reactions
D. Shemesh*, Z. Lan*, R. B. Gerber*
J. Phys. Chem. A, 2013, 117, 11711-11724
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Role of ReOx in Re-modified Rh/ZrO2 and Ir/ZrO2 Catalysts in Glycerol Hydrogenolysis: Insights from First-principles Study
J. Guan, X. Chen, G. Peng, X. Wang, Q. Cao, Z. Lan*, X. Mu*
Chin. J. Catal., 2013, 34, 1656-1666
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Photoinduced Nonadiabatic Decay and Dissociation Dynamics of Dimethylnitramine
X. Zhuang, J. Wang, Z. Lan*
J. Phys. Chem. A, 2013, 117, 4785-4793
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Ab Initio Insight Into Ultrafast Nonadiabatic Decay of Hypoxanthine: keto-N7H and keto-N9H Tautomers
X. Guo, Z. Lan* and Z. Cao*
Phys. Chem. Chem. Phys., 2013, 15, 10777-10782
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Design and Synthesis of Indole-substituted Fullerene Derivatives with Different Side Groups for Organic Photovoltaic Devices
N. Wang, X. Bao, C. Yang, J. Wang, H. Y. Woo, Z. Lan, W. Chen, R. Yang*
Org. Electron., 2013, 14, 682-692
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Supramolecular Assemblies with Symmetrical Octahedral Structures-Synthesis, Characterization, and Electrochemical Properties
F. Jiang, J. Wang, J. Li, N. Wang, X. Bao, T. Wang, Y. Yang, Z. Lan*, and R. Yang*
Eur. J. Inorg. Chem., 2013, 3, 375-380
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2012

Thiophene-Coated Functionalized M12L24 Spheres: Synthesis, Characterization, and Electrochemical Properties
F. Jiang, N. Wang, Z. Du, J. Wang, Z. Lan, and R. Yang*
Chemistry-An Asian Journal, 2012, 7, 2230-2234
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Approximate Theoretical Methods for Nonadiabatic Dynamics of Polyatomic Molecules
Z. Lan*, J. Shao*
Chem. Prog. (In Chinese), 2012, 24, 1105-1119
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Theoretical Analysis of Photoinduced H-atom Elimination in Thiophenol
T. S. Venkatesan*, S. G. Ramesh*, Z. Lan, and W. Domcke*
Chem. Phys., 2012, 136, 174312
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Resolving Photo-induced Twisted Intramolecular Charge Transfer with Vibrational Anisotropy and TDDFT
W. Zhang, Z. Lan, Z. Sun, K. J. Gaffney*
J. Phys. Chem. B, 2012, 116, 11527-11536
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Oxygen-enriched Carbon Material for Catalyzing Oxygen Reduction Towards Hybrid Electrolyte Li-air Battery
S. Wang, S. Dong, J. Wang, L. Zhang, P. Han, C. Zhang, X. Wang, K .Zhang, Z. Lan*, G. Cui*
J. Mater. Chem., 2012, 22, 21051-21056
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Nonadiabatic Decay Dynamcis of 9H-Guanine in aqueous solutions
B. Heggen, Z. Lan*, and W. Thiel*
Phys. Chem. Chem. Phys., 2012, 14, 8137-8146
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Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene
Z. Lan*, S. Nonell, M. Barbatti*
J. Phys. Chem. A., 2012, 116, 3366-3376
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Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile
Z. Lan*, Y. Lu, O. Weingart and W. Thiel*
J. Phys. Chem. A., 2012, 6, 1510-1518
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Monomeric Adenine Decay Dynamics Influenced by the DNA Environment
You Lu, Z. Lan, and W. Thiel*
J. Comput. Chem., 2012, 33, 1225-1235
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Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore
G. Cui*, Z. Lan, and W. Thiel*
J. Am. Chem. Soc., 2012, 3, 1662-1672
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Critical Appraisal of Excited State Nonadiabatic Dynamics Simulations of 9H-adenine
M. Barbatti*, Z. Lan*, R. Crespo-Otero, J. J. SzymczaK, H. Lischka, and W. Thiel*
J. Chem. Phys., 2012, 137, 22A503
Link
Isomerization Mechanism of the HcRed Fluorescent Protein Chromophore
Q. Sun*, Z. Li, Z. Lan, C. Pisterer, M. Doerr, S. Fischer*, S. C. Smith* and W. Thiel*
Phys. Chem. Chem. Phys., 2012, 14, 11413-11424
Link

2011

Surface Hopping Excited-state Dynamics Study of the Photoisomerization of a Light-driven Fluorene Molecular Rotary
100. A. Kazaryan Z. Lan, L. Schaefer, W. Thiel* and M. Filatov*
J. Chem. Theo. Compt., 2011, 7, 2189-2199
Link
Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics
O. Weingart*, Z. Lan, A. Koslowski, and W. Thiel
J. Phys. Chem. Lett., 2011, 2, 1506-1509
Link
Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands
You Lu, Z. Lan*, and W. Thiel*
Angew. Chem. Int. Edit., 2011, 50, 6864-6867
Link
QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution
Z. Lan*, You Lu, E. Fabiano and W. Thiel
ChemPhysChem, 2011, 12, 1989-1998
Link

2009

Photochemistry of the Water Dimer: Time-dependent Quantum Wave-packet Description of the Dynamics at the S1-S0 Conical Intersection
B. Chmura*, Z. Lan, M. F. Rode and A. L. Sobolewski
J. Phys. Chem., 2009, 131, 134307
Link
Photoinduced Nonadiabatic Dynamics of 9H-guanine
Z. Lan*, E. Fabiano and W. Thiel
ChemPhysChem., 2009, 10, 1225-1229
Link
Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-fly Surface-hopping Study with Semiempirical Methods
Z. Lan*, E. Fabiano and W. Thiel
J. Phys. Chem. B., 2009, 113, 3548-3555
Link

2008

Ab Initio Characterization of the Conical Intersections Involved in the Photochemistry of Phenol
O. P. J. Vieuxmaire*, Z. Lan, Andrzej L. Sobolewski and W. Domcke*
J. Phys. Chem., 2008, 129, 224307
Link
Photochemistry of Hydrogen-Bonded Aromatic Pairs: Quantum Dynamical Calculations for the Pyrrole-Pyridine Complex
Z. Lan*, L. M. Frutos, A. L. Sobolewski and W. Domcke
Proc. Nat Acad. Sci., 2008, 105, 12707-12712
Link
Role of Vibrational Energy Relaxation in the Photoinduced Nonadiabatic Dynamics of Pyrrole at the npi*--S0 Conical Intersection
Z. Lan*, and W. Domcke
Special Issue of Chemical Physics, 2008, 350, 125-138
Link

2007

Photoinduced Multi-mode Quantum Dynamics of Pyrrole at the npi*--S0 conical intersection
Z. Lan*, A. Dupays, V. Vallet, S. Mahapatra and W. Domcke*
Special Issue of J. Photochem. Photobio. A. Chemistry., 2007, 190, 177-189
Link
Conical Intersections Involving the Dissociative State in 9H-adenine: a Quantum Chemical Ab Initio Study
W. C. Chung, Z. Lan, Y. Ohtsuki, N. Shimakura, W. Domcke and Y. Fujimura*
Phys. Chem. Chem. Phys., 2007, 9, 2075-2084
Link

2006

Simulation of the Photodetachment Spectrum of the Pyrrolide Anion
A. Motzke*, Z. Lan, C. Woywod, and W. Domcke
Special Issue of Chem. Phys., 2006, 329, 50-64
Link
Geometric Phase Effects in the Coherent Control of the Branching Ratio of Photodissociation Products of Phenol
M. Abe, Y. Ohtsuki*, Y. Fujimura, Z. Lan and W. Domcke
J. Phys. Chem., 2006, 124, 224316
Link
Photochemistry of Pyrrole: Time-dependent Quantum Wave-packet Description of the Dynamics at the pi-sigma*--S0 Conical Intersections
V. Vallet, Z. Lan*, S. Mahapatra, A. L. Sobolewski and W. Domcke
J. Phys. Chem., 2006, 123, 144307
Link

2005

Time-dependent Quantum Wave-packet Description of the pi-sigma*Photochemistry of Phenol
Z. Lan*, V. Vallet, A. L. Sobolewski, S. Mahapatra and W. Domcke
J. Phys. Chem., 2005, 122, 224315
Link

2004

Time-dependent Quantum Wave-packet Description of the pi sigma* Photochemistry of Pyrrole
V. Vallet*, Z. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke
Faraday Discuss., 2004, 127, 283-293
Link

Book Chapters:

2022

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.

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