Xiang-Yang Liu

Sichuan Normal University

H指数:20

被引数:1,156

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Nonadiabatic dynamics simulations of photoinduced charge-transfer in ZnPc-SubPc donor-acceptor conjugates: Effects of carbazole substitution and solvent environment

ZnPc-SubPc供-受体共轭体中光致电荷转移的非绝热动力学模拟：咔唑取代基和溶剂环境的影响

Dyes and Pigments

IF4.2

2026-09-290

PRE

Molecular Architecture and Solvent Effects on Photoinduced Dynamics in TPPS–PDI, (TPPS)2, and (PDI)2 Dimers: A Nonadiabatic Dynamics Study

分子构筑与溶剂效应对TPPS–PDI、(TPPS)2和(PDI)2二聚体光致动力学的影响：一项非绝热动力学研究

Journal of Physical Chemistry A

IF2.8

2026-09-100

PRE

Accelerating Excited-State Calculations of Large Systems with Restricted Boltzmann Machines

利用受限玻尔兹曼机加速大体系激发态计算

Journal of Chemical Theory and Computation

IF5.5

2026-04-110

PRE

Accurate Prediction of Excited-State Energies from Molecular Orbital Energies Based on Graph Neural Network with Transfer Learning

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

IF4.6

2026-01-010

PRE

Design of Single Atom Transition Metal-Doped and N/P/S-Modified Graphene TM-N3S-PC Catalysts for Efficient CO2 Electrocatalytic Reduction: A DFT Study

单原子过渡金属掺杂及N/P/S修饰的石墨烯TM-N3S-PC催化剂用于高效CO2电催化还原的设计：一项DFT研究

International Journal of Quantum Chemistry

IF2

2025-12-300

PRE

Unveiling the role of regioisomerism in photoinduced charge separation: A nonadiabatic dynamics study of TPTA-C₆₀ dyads

揭示区域异构性在光致电荷分离中的作用：TPTA-C₆₀ 二聚体的非绝热动力学研究

Journal of Photochemistry and Photobiology A: Chemistry

IF0

2025-11-250

PRE

Machine Learning Parameters of Optimally Tuned Range-Separated Hybrid Functionals for Transition Metal Complexes

过渡金属配合物最优调谐范围分离杂化泛函的机器学习参数

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

IF4.6

2025-09-011

PRE

Symmetry Breaking and Solvent Effects Regulated Photoinduced Dynamics in the PDI Dimer Linked via the Imide N-Position: A Nonadiabatic Dynamics Simulation

对称性破缺和溶剂效应调控的PDI二聚体（通过咪唑N-位连接）的光致动力学：一项非绝热动力学模拟

The Journal of Physical Chemistry A

IF0

2025-07-080

PRE

Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2025-01-080

PRE

Electron-rich Ni3Zn strongly interacted on ZnO promoter for deep hydrogenation of phenanthrene in dibenzothiophene

CHEMICAL ENGINEERING SCIENCE

IF4.3

2024-11-010

PRE

Switchable Quantized Signal between Longitudinal Conductance and Hall Conductance in Dual Quantum Spin Hall Insulator TaIrTe4

RESEARCH

IF10.7

2024-08-220

OAAI

In situ fabrication of perovskite nanocrystals with Dion-Jacobson phase for high-performance blue light-emitting diodes

用于高性能蓝色发光二极管的Dion-Jacobson相钙钛矿纳米晶体的原位制备

APPLIED PHYSICS REVIEWS

IF11.6

2024-08-141

PRE

Roles of Nonadiabatic Processes, Reaction Mechanism, and Selectivity in Cu-Catalyzed [2+2] Photocycloaddition of Norbornene and Acetone to Oxetane

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2024-08-020

PRE

Magnetism and weak electronic correlations in the kagome metal ScV6Sn6

PHYSICAL REVIEW B

IF3.7

2024-05-131

PRE

Nuclear Quantum Effects on Nonadiabatic Dynamics of a Green Fluorescent Protein Chromophore Analogue: Ring-Polymer Surface-Hopping Simulation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-04-242

PRE

Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine-Bipyridine-Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity

膦-联吡啶-膦Ir(III) 催化剂将CO2光催化还原为HCOOH和CO: 光物理，非绝热效应，机理和选择性

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2023-12-225

PRE

Nonadiabatic Dynamics Simulations for Photoinduced Processes in Molecules and Semiconductors: Methodologies and Applications

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-11-2010

PRE

Catalytic reduction of CO2 in the interface formed by monolayer graphene and metal atom (Pt, Ni, Pd, Co) doped Cu-nanoclusters: A theoretical design and investigation

MOLECULAR CATALYSIS

IF4.9

2023-10-017

PRE

Carbon-encapsulated Co2P/P-modified NiMoO4 hierarchical heterojunction as superior pH-universal electrocatalyst for hydrogen production

JOURNAL OF COLLOID AND INTERFACE SCIENCE

IF9.7

2023-03-0131

PRE

Non-negligible roles of charge transfer excitons in ultrafast excitation energy transfer dynamics of a double-walled carbon nanotube

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-037

PRE

Xiang-Yang Liu

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