Research output

Publications

Xiang Sun's Google Scholar Xiang Sun's ResearchGate

54

Hao Zeng, Xiang Sun*

Multilayer Multistate Reaction Coordinate Model for Nonadiabatic Dynamics in Open Quantum Systems

J. Chem. Theory Comput. 22, ASAP (2026)

Preprint DOI

Special Issue · Developments of Theoretical and Computational Chemistry Methods in Asia
53

Zailing Song, Zengkui Liu, Fei Xia, Yuwei Zhang*, Xiang Sun*

Coarse-Grained Nonadiabatic Dynamics in Disordered Condensed Phases

J. Chem. Theory Comput. 22, 9311-9331 (2026).

DOI
52

Hao Zeng, Xiang Sun*

Estimating Memory Time within the Frameworks of Generalized Quantum Master Equation and Transfer Tensor Methods

J. Chem. Phys. 164, 224117 (2026).

Preprint Typo DOI

Special Issue · Jianshu Cao Festschrift
51

Xiang Sun*, Zengkui Liu

Molecular Origin of Correlated Bath Effects in Photoinduced Charge Transfer Dynamics in Polar Solvents

J. Phys. Chem. Lett. 17, 3406–3418 (2026).

DOI

Special Issue · Future Leaders in Physical Chemistry
50

Xiang Sun*

Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phase

WIREs Comput. Mol. Sci. 16, e70069 (2026).

DOI
49

Zengkui Liu, Hao Zeng, Xiang Sun*

Bridging Atomistic Accuracy and Computational Efficiency in Condensed-Phase Spectroscopy via the Multistate Harmonic Model

APL Comput. Phys. 2, 016107 (2026).

DOI
48

Zengkui Liu, Hao Zeng, Xiang Sun*

Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase

J. Chem. Theory Comput. 21, 12393–12442 (2025).

Typo DOI
47

Hao Zeng, Xiang Sun*

Data-Driven versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

Commun. Comp. Chem. 7, 217–225 (2025).

Typo DOI

Award · 2025 Outstanding Paper Award
46

Hao Zeng, Xiang Sun*

Quantum Dynamics in Multistate Harmonic Models using Tensor-Train Thermofield Dynamics and Semiclassical Mapping Dynamics

J. Chem. Phys. 163, 024131 (2025).

Typo DOI

Special Issue · Yijing Yan Festschrift
45

Hao Zeng, Yitian Kou, Xiang Sun*

Physics-Informed Neural Networks for Quantum Propagators in Wavepacket Dynamics

Mol. Phys. 124, e2501775 (2026).

Typo DOI

Special Issue · Zlatko Bačić Festschrift
44

Zengkui Liu, Xiang Sun*

Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic Chromophore in Solution

J. Phys. Chem. Lett. 16, 4463–4473 (2025).

DOI

Special Issue · Wei-Hai Fang Festschrift
43

Hao Zeng, Yitian Kou, Xiang Sun*

How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics?

J. Chem. Theory Comput. 20, 9832–9848 (2024).

Preprint DOI
42

Xiang Sun*, Zengkui Liu

Reduced Density Matrix Dynamics in Multistate Harmonic Models via Time-Convolution and Time-Convolutionless Quantum Master Equations with Quantum-Mechanical and Semiclassical Kernels

J. Chem. Phys. 161, 184105 (2024).

DOI
41

Zengkui Liu, Dominikus Brian, Xiang Sun*

PyCTRAMER: A Python Package for Charge Transfer Rate Constant of Condensed-Phase Systems from Marcus Theory to Fermi’s Golden Rule

J. Chem. Phys. 161, 064101 (2024).

DOI
40

Zengkui Liu⁺, Ningyi Lyu⁺, Zhubin Hu, Hao Zeng, Victor S. Batista, Xiang Sun*

Benchmarking Various Nonadiabatic Semiclassical Mapping Dynamics Methods with Tensor-Train Thermo-Field Dynamics

J. Chem. Phys. 161, 024102 (2024).

DOI
39

Zengkui Liu, Xiang Sun*

Instantaneous Marcus Theory for Photoinduced Charge Transfer Dynamics in Multistate Harmonic Model Systems

J. Phys.: Condens. Matter 36, 315201 (2024).

DOI

Special Issue · Emerging Leaders 2023
38

Xiang Sun*, Zengkui Liu

Semiclassical Approaches to Perturbative Time-Convolution and Time-Convolutionless Quantum Master Equations for Electronic Transitions in Multistate Systems

J. Chem. Phys. 160, 174113 (2024).

DOI
37

Zengkui Liu, Zailing Song, Xiang Sun*

All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory

J. Chem. Theory Comput. 20, 3993–4006 (2024).

DOI
36

Xiang Sun*, Xiaofang Zhang, Zengkui Liu

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

J. Chem. Phys. 160, 034108 (2024).

Preprint DOI
35

Zengkui Liu, Hairui Hu, Xiang Sun*

Multistate Reaction Coordinate Model for Charge and Energy Transfer Dynamics in the Condensed Phase

J. Chem. Theory Comput. 19, 7151–7170 (2023).

Typo DOI
34

Mohammad Shakiba, Brendan Smith, Wei Li, Matthew Dutra, Amber Jain, Xiang Sun, Sophya Garashchuk, Alexey Akimov*

Libra: A Modular Software Library for Quantum Nonadiabatic Dynamics

Software Impacts 14, 100445 (2022).

DOI
33

Zhubin Hu, Zengkui Liu, Xiang Sun*

Effects of Heterogeneous Protein Environment on Excitation Energy Transfer Dynamics in the Fenna–Matthews–Olson Complex

J. Phys. Chem. B 126, 9271–9287 (2022).

DOI

Special Issue · Early-Career and Emerging Researchers in Physical Chemistry, Volume 2
32

Zengkui Liu, Wen Xu, Mark E. Tuckerman, Xiang Sun*

Imaginary-Time Open-Chain Path-Integral Approach for Two-State Time Correlation Functions and Applications in Charge Transfer

J. Chem. Phys. 157, 114111 (2022).

DOI
31

Zhubin Hu, Xiang Sun*

All-Atom Nonadiabatic Semiclassical Mapping Dynamics for Photoinduced Charge Transfer of Organic Photovoltaic Molecules in Explicit Solvents

J. Chem. Theory Comput. 18, 5819–5836 (2022).

DOI
30

Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*

Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C₇₀ Organic Photovoltaic System

J. Phys. Chem. Lett. 13, 763–769 (2022).

DOI
29

Daxin Wu, Zhubin Hu, Jiebo Li, Xiang Sun*

Forecasting Nonadiabatic Dynamics using Hybrid Convolutional Neural Network/Long Short-Term Memory Network

J. Chem. Phys. 155, 224104 (2021).

Preprint DOI
28

Dominikus Brian, Xiang Sun*

Charge-Transfer Landscape Manifesting the Structure–Rate Relationship in the Condensed Phase via Machine Learning

J. Phys. Chem. B 125, 13267–13278 (2021).

Preprint DOI
27

Guohui Dong, Zhubin Hu, Xiang Sun*, Hui Dong*

Structural Reconstruction of Optically Invisible State in Single Molecule via Scanning Tunneling Microscope

J. Phys. Chem. Lett. 12, 10034–10039 (2021).

DOI
26

Dominikus Brian, Xiang Sun*

Generalized Quantum Master Equation: A Tutorial Review and Recent Advances

Chin. J. Chem. Phys. 34, 497–524 (2021).

DOI
25

Zhubin Hu, Dominikus Brian, Xiang Sun*

Multi-state Harmonic Models with Globally Shared Bath for Nonadiabatic Dynamics in the Condensed Phase

J. Chem. Phys. 155, 124105 (2021).

DOI

Special Issue · 2021 JCP Emerging Investigators
24

Jacob Tinnin, Huseyin Aksu, Zhengqing Tong, Pengzhi Zhang, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*

CTRAMER: An Open-Source Software Package for Correlating Interfacial Charge Transfer Rate Constants with Donor/Acceptor Geometries in Organic Photovoltaic Materials

J. Chem. Phys. 154, 214108 (2021).

DOI
23

Dominikus Brian, Zengkui Liu, Barry D. Dunietz, Eitan Geva, Xiang Sun*

Three-State Harmonic Models for Photoinduced Charge Transfer

J. Chem. Phys. 154, 174105 (2021).

DOI
22

Dominikus Brian, Xiang Sun*

Linear-Response and Nonlinear-Response Formulations of the Instantaneous Marcus Theory for Nonequilibrium Photoinduced Charge Transfer

J. Chem. Theory Comput. 17, 2065–2079 (2021).

DOI
21

Tao Wang, Zhubin Hu, Xiancheng Nie, Linkun Huang, Hui Miao, Xiang Sun*, Guoqing Zhang*

Thermochromic Aggregation-Induced Dual Phosphorescence via Temperature-Dependent sp³-Linked Donor–Acceptor Electronic Coupling

Nat. Comm. 12, 1364 (2021).

DOI
20

Zhubin Hu, Zhengqing Tong, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun*

Photoinduced Charge Transfer Dynamics in Carotenoid–Porphyrin–C₆₀ Triad via the Linearized Semiclassical Nonequilibrium Fermi’s Golden Rule

J. Phys. Chem. B 124, 9579–9591 (2020).

Preprint DOI
19

Jaebeom Han, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Xiang Sun*, Eitan Geva*, Barry D. Dunietz*, Margaret S. Cheung*

On the Interplay Between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge Transfer Rates

J. Chem. Theory Comput. 16, 6481–6490 (2020).

DOI
18

Zhengqing Tong, Xing Gao, Margaret S. Cheung, Barry D. Dunietz, Eitan Geva, Xiang Sun*

Charge Transfer Rate Constants for the Carotenoid–Porphyrin–C₆₀ Molecular Triad Dissolved in Tetrahydrofuran: The Spin–Boson Model vs. the Linearized Semiclassical Approximation

J. Chem. Phys. 153, 044105 (2020).

Typo Errata DOI

Special Issue · 65 Years of Electron Transfer
17

Zhengqing Tong, Pablo E. Videla, Kenneth A. Jung, Victor S. Batista, Xiang Sun*

Two-Dimensional Raman Spectroscopy of Lennard-Jones Liquids via Ring-Polymer Molecular Dynamics

J. Chem. Phys. 153, 034117 (2020).

DOI
16

Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Huseyin Aksu, Buddhadev Maiti, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*

Molecular-Level Exploration of the Structure–Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine:C₆₀ Organic Photovoltaic System

Phys. Rev. Applied 13, 054075 (2020).

DOI
15

Xiang Sun*

Hybrid Equilibrium–Nonequilibrium Molecular Dynamics Approach for Two-Dimensional Solute-Pump/Solvent-Probe Spectroscopy

J. Chem. Phys. 151, 194507 (2019).

DOI
14

Tao Wang, Xiaoge Su, Xingyuan Zhang, Xiang Sun*, Yi Luo, Guoqing Zhang*

Aggregation-Induced Dual-Phosphorescence from Organic Molecules for Non-Doped Light-Emitting Diodes

Adv. Mater. 31, 1904273 (2019).

DOI
13

Tao Wang, Xiaoge Su, Xuepeng Zhang, Wenhuan Huang, Linkun Huang, Xingyuan Zhang*, Xiang Sun*, Yi Luo, Guoqing Zhang*

A Combinatory Approach Towards the Design of Organic Polymer Luminescent Materials

J. Mater. Chem. C 7, 9917–9925 (2019).

DOI
12

Ellen Mulvihill, Alexander Schubert, Xiang Sun, Barry D. Dunietz, Eitan Geva*

A Modified Approach for Simulating Electronically Nonadiabatic Dynamics via the Generalized Quantum Master Equation

J. Chem. Phys. 150, 034101 (2019).

DOI
11

Xiang Sun, Pengzhi Zhang, Yifan Lai, Kyle L. Williams, Margaret S. Cheung, Barry D. Dunitz, Eitan Geva*

Computational Study of Charge Transfer Dynamics in the Carotenoid–Porphyrin–C₆₀ Molecular Triad Dissolved in Tetrahydrofuran and Its Spectroscopic Signature

J. Phys. Chem. C 122, 11288–11299 (2018).

DOI
Before joining NYU Shanghai:
10

Alexei A. Kananenka, Xiang Sun, Alexander Schubert, Barry D. Dunietz, Eitan Geva*

A Comparative Study of Different Methods for Calculating Electronic Transition Rates

J. Chem. Phys. 148, 102304 (2018).

DOI

Special Issue · Nuclear Quantum Effects
09

Xiang Sun, Eitan Geva

Non-Condon Nonequilibrium Fermi’s Golden Rule Rates from the Linearized Semiclassical Method

J. Chem. Phys. 145, 064109 (2016).

DOI
08

Xiang Sun, Eitan Geva

Non-Condon Equilibrium Fermi’s Golden Rule Electronic Transition Rate Constants via the Linearized Semiclassical Method

J. Chem. Phys. 144, 244105 (2016).

DOI
07

Xiang Sun, Eitan Geva*

Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method

J. Chem. Theory Comput. 12, 2926–2941 (2016).

DOI
06

Xiang Sun, Eitan Geva

Exact vs. Asymptotic Spectral Densities in the Garg–Onuchic–Ambegaokar Charge Transfer Model and Its Effect on Fermi’s Golden Rule Rate Constants

J. Chem. Phys. 144, 044106 (2016).

DOI
05

Xiang Sun, Eitan Geva*

Equilibrium Fermi’s Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs. Classical Marcus Theory

J. Phys. Chem. A 120, 2976–2990 (2016).

DOI

Special Issue · Ronnie Kosloff Festschrift
04

Xiang Sun, Branka M. Ladanyi*, Richard M. Stratt*

Effects of Electronic-State-Dependent Solute Polarizability: Application to Solute-Pump/Solvent-Probe Spectra

J. Phys. Chem. B 119, 9129–9139 (2015).

DOI

Special Issue · Branka M. Ladanyi Festschrift
Award · ACS Editors’ Choice
03

Xiang Sun, Richard M. Stratt

How a Solute-Pump/Solvent-Probe Spectroscopy Can Reveal Structural Dynamics: Polarizability Response Spectra as a Two-Dimensional Solvation Spectroscopy

J. Chem. Phys. 139, 044506 (2013).

DOI
02

Xiang Sun, Richard M. Stratt*

The Molecular Underpinnings of a Solute-Pump/Solvent-Probe Spectroscopy: The Theory of Polarizability Response Spectra and an Application to Preferential Solvation

Phys. Chem. Chem. Phys. 14, 6320–6331 (2012).

DOI
01

Shan Xi Tian*, Xiang Sun, Rui Cao, Jinlong Yang

Thermal Stabilities of the Microhydrated Zwitterionic Glycine: A Kinetics and Dynamics Study

J. Phys. Chem. A 113, 480–483 (2009).

DOI

Publications

Before joining NYU Shanghai: