用斯塔克位移监测乙腈基硅光电极的局部电场(J. Phys. Chem. C 2020)

γ-丁内酯溶剂化PbI2的结构和光学性质：卤化铅钙钛矿前驱体溶液化学研究进展(J. Phys. Chem. Lett. 2020)

光致变色染料敏化太阳能电池(Nat. Energy 2020)

钠离子电池碳化硅阳极的DFT研究(New J. Chem. 2020)

First principles study of SiC as the anode in sodium ion batteries(New Journal of Chemistry 2020)

Time‐dependent density functional theory investigations on structural modification in carbazole‐based organic photosensitizers to improve electron injection in dye‐sensitized solar cell(INT J QUANTUM CHEM, 2020)

Bis-Cyclometalated Iridium Complexes Containing 4,4′-Bis(phosphonomethyl)-2,2′-bipyridine Ligands: Photophysics, Electrochemistry, and High-Voltage Dye-Sensitized Solar Cells(Inorg. Chem. 2020)

溶剂和添加剂还原分解形成锂离子电池固态电解质界面(J. Phys. Chem. C 2020)

A DFT study on borophene/boron nitride interface for application as an electrode(Phys. Chem. Chem. Phys., 2020)

Large scale modelling of photo-excitation processes in materials with application in organic photovoltaics (2019)

Quinoidal Oligothiophenes Having Full Benzene Annelation: Synthesis, Properties, Structures, and Acceptor Application in Organic Photovoltaics(Organic Letters, 2019)

工业聚合物制备锂离子电池新型电极材料的理论筛选(Ionics, 2019)

Synthesis, Characterization and Computational Study of Ilmenite-Structured Ni3Mn3Ti6O18 Thin Film Photoanode for Solar Water Splitting (New Journal of Chemistry, 2019)

First principles study of transition metals doped SiC for application as counter electrode in DSSC (Surface Science, 2019)

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer: Fullerene Based Bulk Heterojunction Solar Cells (J. Phys. Chem. A, 2019, 123,6,1233)

光学透明n型材料-氟化锗纳米笼及其内嵌金属富勒烯衍生物（JACS, 2019）

Exploring the electrochemical properties of hole transporting materials from first-principles: an efficient strategy to improve the performance of perovskite solar cells (Physical Chemistry Chemical Physics, 2019)

Optical and electronic properties of benzopyrylium derivatives. Theoretical-experimental synergy towards novel DSSCs devices (Dyes and Pigments, 2019)

金属卤化物钙钛矿的镜像成键现象（JACS,2018）

On the Monolayer Crystal Structure of the Organic Semiconductor 7-Decyl-2-Phenyl[1]benzothieno[3,2-b][1]benzothiophene(J. Phys. Chem. C, 2018)

仿生高容量吩嗪基阳极的水系有机氧化还原液流电池（Nature Energy, 2018)

色散力强烈影响有机光伏材料的光致电荷分离（ J.Phys. Chem. C，2017）

The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO2 nanohybrid materials used in Li-ion batteries (Theor Chem Acc, 2016)

ReaxFF＋TDDFT研究TiO2表面染料分子的结构特征、聚集特征、光学与动力学性 (J. Phys. Chem. C, 2016)

M. Barrera et al., On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes, J. Molecular Model. 22:118 (2016)

ReaxFF分子动力学模拟锂硫电池中的粒子扩散 (Phys. Chem. Chem. Phys., 2015)

U. Mehmood et al., Theoretical study of benzene/thiophene based photosensitizers for dye sensitized solar cells (DSSCs), Dyes and Pigments 118, 152 (2015)

染料敏化太阳能电池中钌染料的效率 (J Mol. Model, 2014)

A. Solovyeva, M. Pavanello, and J. Neugebauer, Describing long-range charge-separation processes with * subsystem density-functional theory J. Chem. Phys., 140, 164103 (2014). See also Highlight.

E. Ronca, F. de Angelis, and S. Fantacci, TDDFT Modeling of Spin-Orbit Coupling in Ru and Os Solar Cell Sensitizers, J. Phys. Chem. C 118, 17067-17078 (2014).

S. Fantacci, E. Ronca, and F. de Angelis, Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells, J. Phys. Chem. Lett. 5, 375-380 (2014)

D. Jolly et al., A Robust Organic Dye for Dye Sensitized Solar Cells Based on Iodine/Iodide Electrolytes Combining High Efficiency and Outstanding Stability, Scientific Reports4, 4033 (2014)

B.M. Savoie et al., Unequal Partnership: Asymmetric Roles of Polymeric Donor and Fullerene Acceptor in Generating Free Charge J. Am. Chem. Soc. 138, 2876-2884 (2014)

N. Renaud, P. A. Sherratt, M. A. Ratner, Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals J. Phys. Chem. Lett. 4, 1065-1069 (2013)

S.-H. Choi et al., Amorphous Zinc Stannate (Zn2SnO4) Nanofibers Networks as Photoelectrodes for Organic Dye-Sensitized Solar Cells Adv. Funct. Mater. 1-10 (2013)

J. Wang et al., Theoretical studies on organoimido-substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC) Dyes and Pigments 99, 440-446 (2013)

X. Zarate et al., Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine-Phthalocyanine Complexes J. Phys. Chem. A 117, 430-438 (2013).

C. König and J. Neugebauer, Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs. Pseudo Exchange Effects, J. Phys. Chem. B 117, 3480 (2013).

C. König et al., Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation, J. Chem. Phys.138, 034104 (2013).

P. S. Johnson et al., Electronic structure of Fe- vs. Ru-based dye molecules, J. Chem. Phys. 138, 044709 (2013)

相对论效应提高电池电压 (PRL，2011)