2024

[1] ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions.

       Modern Physics Letters B, 2342004, 2024. (IF=1.9)

       Roberts Eglitis*, J Purans, AI Popov, S Piskunov, Ran Jia, SP Kruchinin

[2] Highly Ordered C-Rich Carbon Nitride Nanomaterials with Pyrrole and Imidazole Moieties for Photocatalytic Overall Water Splitting through           Built-In Electric Field.

      ACS Applied Nano Materials, 7, 12620-12630, 2024. (IF=5.3)

      Dongchun Yang*, Ran Jia, Xin Wang, Shuming Bai*

[3] MD investigation on the differences in the dynamic interactions between the specific ligand azamulin and two CYP3A isoforms, 3A4 and 3A5.

       Journal of Biomolecular Structure and Dynamics, 1-10, 2024. (IF=2.7)

       Shuhui Liu, Tao Jing, Ran Jia, Ji-Long Zhang*, Fu-Quan Bai*

[4] Two-dimensional monolayer C_5-10-16: a metallic carbon allotrope as an anode material for high-performance sodium/potassium-ion batteries.

        Physical Chemistry Chemical Physics, 26, 13395-13404, 2024. (IF=2.9)

        Wen-Chun Wang, Ya-Qun Dai, Tian-Le Zhao, Xiao-Juan Ye*, Xiao-Hong Zheng, Ran Jia, Chun-Sheng Liu*

[5] Regulation of band gap and localized surface plasmon resonance by loading Au nanorods on violet phosphene nanosheets for                                      photodynamic/photothermal synergistic anti-infective therapy.

       Journal of Materials Chemistry B, 12, 3392-3403, 2024. (IF=6.1)

       Qiudi Shen, Zhihao Li, Haoran Bai, Mengyue Gu, Jing Kang*, Ran Jia, Jinying Zhang*, Alideertu Dong*

[6] Two-dimensional graphene+ as an anode material for calcium-ion batteries with ultra-high capacity: a first-principles study.

       Physical Chemistry Chemical Physics, 26, 4589-4596, 2024. (IF=2.9)

       Tao Yang, Tian-Ci Ma, Xiao-Juan Ye*, Xiao-Hong Zheng, Ran Jia, Xiao-Hong Yan, Chun-Sheng Liu*

[7] Single-atom Mo anchored on sulfur vacancies Co9S8 for lithium‑sulfur battery.

      Journal of Energy Storage, 101, 113684, 2024. (IF=8.9)

      Shirui Pang, Cailing chen, Chunguang Li, Ran jia*, Zhan shi*, Shouhua Feng

[8] Excitonic and Environmental Screening Effects in Two-Dimensional Janus MSO (M = Ga, In).

      Inorganic Chemistry, 63, 14989-14997, 2024. (IF=4.3)

      Zhi-Jun Yi, Ran jia*

[9] Exploring the potential of carbon and boron nitride integrated biphenyl frameworks as promising anode materials for high-performance Li-ion          and Na-ion batteries:A comprehensive first-principles investigation.

     Journalof Power Sources, 621, 235323, 2024. (IF=8.1)

     Chen Wang, Ran Jia, Fu-quan Bai, Jian Wang, chui-peng Kong*, Hong-xing zhang*

      

2023

[1] Review of Systematic Tendencies in (001),(011) and (111) Surfaces Using B3PW as Well as B3LYP Computations of BaTiO3, CaTiO3, PbTiO3,          SrTiO3, BaZrO3, CaZrO3, PbZrO3 and SrZrO3 Perovskites.

         Materials, 16, 7623, 2023. (IF=3.4)

         Roberts I. Eglitis*, Ran Jia

[2] Spin-Polarized Me-BNX (X=Al and P) with Negative Poisson's Ratios: Implications for Two-Dimensional Transition-Metal-Free Spintronic                Devices.

         ACS Applied Nano Materials, 6, 22818-22828, 2023. (IF=5.9)

         Y.-K. Chen, R. Jia*, W.-H. Zhao, Roberts I. Eglitis, Bin Hu*, X.-M. Duan*

[3] CN- and NH₂-co-decorated graphdiynes: A theoretical investigation.

        Diamond and Related Materials, 140, 110409, 2023. (IF=4.1)

        G.-T. Yu, R. Jia*, W. Chen*

[4] Band Gap Regulation with Imino Groups in Graphdiyne: A Promising Photocatalyst for Water-Splitting and CO2 Reduction.

      ACS Appl. Nano Mater., 6, 22506-22516, 2023. (IF=5.9)

      J.-Q. Zhang, B. Hu, Alideertu Dong*, R. I. Eglitis, Z.-J. Yi*, R. Jia*

[5] Solvent impact on the photochemical properties of anticancer drug PLX4720; a computational study.

        Inorganic Chemistry Communications, 157, 111424, 2023. (IF=3.8)

        Shamsa Bibi*, Gulzaib Basharat, Shafiq-ur-Rehman*, Saba Jamil, Shanza Rauf Khan, Aftab Hussain, Ran Jia

[6] Density Functional Theory Calculations on Three-Dimensional Dirac Semimetal Graphyne as Anode Nanomaterials for Li-Ion Batteries.

        ACS Applied Nano Materials, 6, 16684-16693, 2023. (IF=5.9)

        D.-C. Yang*, R. Jia, X. Wang, S.-M. Bai*

[7] Theoretical prediction of metallic R12-graphene as a promising anode material for potassium-ion batteries with high ion mobility, high                        capacity, and excellent electrolyte wettability.

        Applied Physics Letters, 123, 093902, 2023. (IF=4)

        Q.-Y. Wu, T.-L. Zhao, X.-J. Ye*, H. Lin, X.-H. Zheng, R. Jia, C.-S. Liu*

[8] Theoretical prediction of Janus TQ-graphene as a metallic two-dimensional carbon allotrope with negative Poisson's ratios for high capacity              sodium-ion batteries.

         ACS Applied Nano Materials, 6,13188-13195, 2023. (IF=5.9)

         T.-K. Li, X.-J. Ye*, X.-H. Zheng, R. Jia, C.-S. Liu*

[9] Theoretical Study on (n,n)-Nanotubes Rolled-up from B/N Substituted Me-Graphene.

        Crystals, 13, 829, 2023. (IF=2.7)

         H.-C. Luo, F.-Y. Li, Y.-N. Zhang*, H.-X. Zhang*, Roberts I. Eglitis, R. Jia*

[10] Theoretical Study on Zigzag Boron Nitride Nanowires.

        ChemPhysChem, e202200813, 2023. (IF=0.62)

        FY Li, JQ Zhang, HX Zhang*, J Wang*, R Jia

[11] Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO(001) Heterostructures.

        Crystals, 13, 799, 2023. (IF=2.7)

         Roberts I. Eglitis*, Dmitry Bocharov, Sergey Piskunov, R. Jia

[12] Corrigendum to "A facile room temperature method to recycle Cd from CdS"[Heliyon 9(4)(April 2023)e15229].

        Heliyon, 9, e15877, 2023. (IF=4) 

        H.-Z. Feng, T.-T. Xu, Y.-M. Zhu*, Y.-P. Chen, J.-Y. Su, E. Ha, R. Jia*, K. Zhang, L. Ma*, L.-Y. Wang*

[13] Carbon nanotubes rolled from Me-graphene.

        Diamond and Related Materials, 135, 109845, 2023. (IF=3.806)

        HC Luo, FY Li, WH Zhao, HX Zhang*, RI Eglitis, J Chen, R Jia*

[14] Honeycomb-kagome FSL-graphene: A carbon allotrope as an ultra-high capacity anode material for fast-rechargeable sodium-ion battery.

        Applied Physics Letters, 122, 173103, 2023. (IF=4)

        X.-W. Lv, X.-J. Ye*, X.-H. Zheng, R. Jia, C.-S. Liu*

[15] A facile room temperature method to recycle Cd from CdS.

       Heliyon, 9, e15229, 2023. (IF=4)

       H.-Z. Feng, T.-T. Xu, Y.-M. Zhu*, Y.-P. Chen, J.-Y. Su, E. Ha, R. Jia*, K. Zhang, L. Ma*, L.-Y. Wang*

[16] “Sniff” lung cancer biomarkers in breath using N-doped monolayer WS2: A theoretical feasibility.

       Applied Surface Science, 614, 156257, 2023. (IF=7.392)

       L Li, ZW Tian, WH Zhao, QC Zheng*, R Jia*

[17] Defect-Rich Ni-Co0@PEG Porous Hexagonal Nanosheets: Multi-enzyme and Ultrasound Catalysis for Synergistic Anticancer Treatment.

        ACS Applied Materials & Interfaces, 15, 13917-13928, 2023. (IF=9.5)

        W.-J. Wang, R. Jia*, F.-Y. Qu*, H.-M. Lin*

[18] Hollow Co-CeO2@ PEG nanospheres: Ultrasound enhanced cascade-nanozyme for synergetic anticancer.

     Chemical Engineering Journal, 456, 140993, 2023. (IF=16.744)

     M Wang, S Choi, Q Bai, K Yu, W Guo, F Zhang*, R Jia*, F Qu, H Lin*

[19] Reasonable BN nanotubes composed of B-B and N-N bonds: A theoretical prediction. 

      Appl. Surf. Sci., 608, 155156, 2023. (IF=7.3921) 

      F.-Y. Li, R.I. Eglitis, H.-X. Zhang*, R. Jia* 

[20] Two-dimensional TiCl₂: a high-performance anode material for Na-ion batteries with high capacity and fast diffusion.

        Physical Chemistry Chemical Physics, 25, 11513-11521, 2023. (IF=3.3) 

          H.-Y. Zhu, X.-J. Ye, L. Meng, X.-H. Zheng, R. Jia, C.-S. Liu*

[21] MoSe2/C60 heterojunction may be efficient for photovoltaic applications: time-domain ab initio analysis of interfacial charge separation and                recombination dynamics.

      Inorganic Chemistry Frontiers, 10, 7238-7250, 2023. (IF=7)

      P.-Z. Zhang*, T. Xue*, Z.-G. Wang, W. Wei, X.-Y. Xie, R. Jia*, W. Li*

[22] Two-dimensional AlB4/Al2B2: high-performance Dirac anode materials for sodium-ion batteries.

      Physical Chenistry Chemical Physics, 25, 28814-28823, 2023. (IF=3.3)

      R.-F. Zou, X.-J. Ye*, X.-H. Zheng, R. Jia, C.-S. Liu* 

[23] Doping at sp³ -site in Me-graphene (C₅₆₈) for new anodes in rechargeable Li-ion battery. 

      Appl. Surf. Sci., 607, 154895, 2023. (IF=7.3921)

      W.-H. Zhao, F.-Y. Li, H.-X. Zhang, R.I. Eglitis, J. Wang, R. Jia* 

2022

[1] 2D Boron Carbide, Carbon Nitride, and Silicon Carbide: A Theoretical Prediction. 

      ACS Appl. Electron. Mater., 4, 4903-4911, 2022. (IF=4.4938) 

      W.-H. Zhao, J.-Q. Zhang, H.-X. Zhang, J. Wang*, R. Jia 

[2] Overall direct photocatalytic water-splitting on C2mm-graphyne: A novel two-dimensional carbon allotrope. 

      J. Mater. Chem. C, 10, 10843-10852, 2022. (IF=8.0674) 

      D.-C. Yang, R.I. Eglitis, Z.-J. Yi, C.-S. Liu, R. Jia* 

[3] BN counterpart of biphenylene network: A theoretical investigation.  

      Appl. Surf. Sci., 598, 153674, 2022. (IF=7.3921) 

      X.-D. Ma, Z.-W. Tian, R. Jia*, F.-Q. Bai* 

[4] F-GDY and F-GDY/ Graphene as anodes in lithium-ion batteries: A first-principle investigation. 

      Appl. Surf. Sci., 595, 153543, 2022. (IF=7.3921)

      C.-P. Kong, Y.-Y. Hu, F.-Q. Bai, H.-X. Zhang, R. Jia*

[5] How does fluoride enhance hydroxyapatite? A theoretical understanding. 

      Appl. Surf. Sci., 586, 152753, 2022. (IF=7.3921) 

      M. Wang, H.-Y. Zhang, Y.-Y. Xiang, Y.-P. Qian, J.-N. Ren, R. Jia*

[6] Ab Initio Computations of O and AO as well as ReO₂, WO₂ and BO₂-Terminated ReO₃, WO₃, BaTiO₃, SrTiO₃ and BaZrO₃  (001) Surfaces.

      Symmetry, 14, 1050, 2022. (IF=2.940)

      RI Eglitis*, J Purans, AI Popov, D Bocharov, A Chekhovska, R Jia*

‍[7] Novel 2D boron nitride with optimal direct band gap: A theoretical prediction.

      Applied Surface Science, 578, 151929, 2022. (IF=7.392)

      FY Li, DC Yang, L Qiao, RI Eglitis, R Jia*, ZJ Yi*, HX Zhang*

‍[8] Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures.

‍     Condensed Matter, 7 , 70, 2022. (IF= 3.1)

     RI Eglitis*, S Piskunov, AI Popov, J Purans, D Bocharov, R Jia

‍[9] DFT analysis of different substitutions on optoelectronic properties of carbazole-based small acceptor materials for Organic Photovoltaics.

      Materials Science in Semiconductor Processing, 140, 106381, 2022. (IF=4.644)

      Shafiq UrRehman*, Makhvela Anwer, Shamsa BiBi*, Saba Jamil, Muhammad Yasin, Shanza Rauf Khan, Raziya Nadeem, Sarmed Ali, Ran Jia

‍[10] Carbon ene-yne working in oxygenator: A theoretical study.

        Diamond and Related Materials, 125, 108991, 2022. (IF=3.806)

        L Li, ZW Tian, Y Zhou, R Jia*, A Dong*, QC Zheng*

‍[11] Edge modified phosphorene nanoribbon heterojunctions: promising metal-free photocatalysts for direct overall water splitting.

       Journal of Materials Science, 57, 5482-5496, 2022. (IF=4.682)

       Z Yi*, M Wu, R Jia*

‍‍[12] Comparative ab initio calculations of SrTiO₃, BaTiO₃, PbTiO₃, and SrZrO₃ (001) and (111) surfaces as well as oxygen vacancies.

        Low Temperature Physics, 48, 80-88, 2022. (IF=0.14)

‍        RI Eglitis*, EA Kotomin, AI Popov, SP Kruchinin, R Jia‍

‍[13] Ab initio computations of BaZrO₃, CaTiO₃, SrTiO₃ perovskite as well as WO₃ and ReO₃ (001) surfaces.

       Low Temperature Physics, 48, 811-818, 2022. (IF=0.14)

       RI Eglitis*, AI Popov, J Purans, D Bocharov, YA Mastrikov, Ran Jia, SP Kruchinin‍

‍[14] Penta-silicon carbide: A theoretical investigation.

        Materials Science and Engineering: B, 281, 115740, 2022. (IF=3.407)

        ZY Liu, DC Yang, RI Eglitis, R Jia*, HX Zhang*

‍‍[15] Theoretical investigations of the heavily boron doped pentadiamond.

        Diamond and Related Materials, 126, 109127, 2022. (IF=3.806)

        ZY Liu, RI Eglitis, HX Zhang*, R Jia*

2021

[1] Non-local dielectric screening effects in phosphorene/ g-C₃N₄ heterojunctions. 

       Appl. Surf. Sci., 567, 150842, 2021. (IF=7.3921) 

       Z.-J. Yi, M. Wu, Y. Pang, R. Jia*, R.-R. Xu 

[2] Pathway of in situ polymerization of 1,3-dioxolane in LiPF6 electrolyte on Li metal anode. 

      Mater. Today Energy, 21, 100730, 2021. (IF=9.25707) 

      M. Xie, Y. Wu, Y. Liu, P-P. Yu, J. Yi, M. Wu, Y. Pang, R. Jia, W.A. Goddard III*, T. Cheng*

[3] NIR-Driven Intracellular Photocatalytic O₂ Evolution on Z-Scheme Ni₃S₂/Cu_1.8S@HA for Hypoxic Tumor Therapy. 

      ACS Appl. Mater. Interfaces, 13, 9604-9619, 2021. (IF=10.3831) 

      D. Sang, K. Wang, X. Sun, Y. Wang, H. Lin*, R. Jia*, F. Qu* 

[4] Synthesis of MoSe₂/CoSe₂ Nanosheets for NIR-Enhanced Chemodynamic Therapy via Synergistic In-Situ H₂O₂ Production and Activation. 

      Adv. Funct. Mater., 31, 2008420, 2021. (IF=19.9246) 

      Y. Li, R. Jia, H. Lin*, X. Sun*, F. Qu*

[5] Metallic subnanometer porous silicon: A theoretical prediction. 

      Phys. Rev. B, 103, 014117, 2021. (IF=3.9077) 

      P. Fu, D.-C. Yang, R. Jia*, Z.-J. Yi*, Z.-F. Liu, X. Li, R.I. Eglitis, Z.-M. Su*

[6] Comparative Hybrid Hartree-Fock-DFT Calculations of WO₂-Terminated Cubic WO₃ as Well as SrTiO₃, BaTiO₃, PbTiO₃  and CaTiO₃ (001)              Surfaces.

      Crystals, 11, 455, 2021. (IF=2.670)

      RI Eglitis*, J Purans, R Jia

[7] Tendencies in ABO₃ Perovskite and SrF₂, BaF₂ and CaF₂ Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure.

      Symmetry, 13, 1920, 2021. (IF=2.940)

      RI Eglitis*, J Purans, AI Popov, R Jia

[8] Metal doped fullerene complexes as promising drug delivery materials against COVID-19.

      Chemical Papers, 75, 6487-6497,2021. (IF=2.146)

      S Bibi*, S Urrehman*, L Khalid, M Yaseen, AQ Khan, R Jia

‍[9] Dipoles in 4, 12, 4-graphyne.

      Applied Surface Science, 545, 148991, 2021. (IF=7.392)

      DC Yang, YB Tan, RI Eglitis, S Bibi, R Jia*, HX Zhang*‍

‍[10] Dft and TDDFT studies of non-fullerene organometallic based acceptors for organic photovoltaics.

        Journal of Inorganic and Organometallic Polymers and Materials, 31, 1676-1687, 2021. (IF=3.518)

        S Ghafoor, S BiBi*, A Kausar, S Ali, S Asim, A Mansha, SA Shehzadi, R Jia

‍[11] Comparative Hybrid Hartree-Fock-DFT Calculations of ReO₃, SrTiO₃, BaTiO₃, PbTiO₃ and CaTiO₃ (001) Surfaces.

        Integrated Ferroelectrics, 220, 9-17, 2021. (IF=0.16)

        R Eglitis*, J Purans, R Jia

‍‍[12] Theoretical investigation of the influence of different electric field directions and strengths on a POM-based dye for dye sensitized solar cells.

        Materials Chemistry Frontiers, 5, 929-936, 2021. (IF=8.683)

        Y Gao, W Guan, LK Yan*, R Jia, ZM Su 

2020

[1] Subnanometer bimetallic platinum-zinc clusters in zeolites for propane dehydrogenation. 

      Angew. Chem., 132, 19618-19627, 2020. (IF=16.8225) 

      Q. Sun, N. Wang, Q. Fan, L. Zeng, A. Mayoral, S. Miao, R. Yang, Z. Jiang, W. Zhou, J. Zhang, T. Zhang, J. Xu, P. Zhang, J. Cheng, D. Yang,              R. Jia, L. Li, Q. Zhang, Y. Wang*, O. Terasaki, J. Yu* 

[2] A novel T-C₃N and seawater desalination. 

     Nanoscale, 12, 5055-5066, 2020. (IF=8.3075) 

     J.-Q. Zhou, L. Li, C. Fu, J. Wang, P. Fu, C.-P. Kong, F.-Q. Bai, R.I. Eglitis, H.-X. Zhang*, R. Jia* 

[3] Giant piezoelectricity in B/N doped 4,12,2-graphyne. 

      Appl. Surf. Sci., 499, 143800, 2020. (IF=7.3921) 

      D.-C. Yang, Z.-W. Tian; Y.-K. Chen*, R. I. Eglitis, H.-X. Zhang*, R. Jia* 

[4] Comparative Ab Initio Calculations of ReO₃, SrZrO₃, BaZrO₃, PbZrO₃ and CaZrO₃ (001) Surfaces.

      Crystals, 10, 745, 2020. (IF=2.670)

      RI Eglitis*, J Purans, J Gabrusenoks, AI Popov, R Jia

‍[5] Ab initio calculations of CaZrO₃ (011) surfaces: systematic trends in polar (011) surface calculations of ABO₃ perovskites. 

      Journal of Materials Science, 55, 203-217, 2020. (IF=4.682)

      RI Eglitis*, J Kleperis, J Purans, AI Popov, R Jia

[6] First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides.   

      Low Temperature Physics, 46, 1206-1212, 2020. (IF=0.891)

      R Eglitis*, AI Popov, J Purans, R Jia

‍[7] Arranging strategies for A-site cations: impact on the stability and carrier migration of hybrid perovskite materials.

      Inorganic Chemistry Frontiers, 7, 1741-1749, 2020. (IF=7.779)

      W Jian, R Jia, HX Zhang*, FQ Bai*

‍[8] Assembly of polysubstituted chiral cyclopropylamines via highly enantioselective Cu-catalyzed three-component cyclopropene alkenylamination.

‍     Chemical Communications, 56, 12250-12253, 2020. (IF=6.065)

     Y Zhang, Y Li, W Zhou, M Zhang, Q Zhang, R Jia*, J Zhao*‍

‍[9] How does the porphyrin-like vacancy affect the spectral properties of graphene quantum dots? A theoretical study.

      Journal of Physics: Condensed Matter, 32, 155902, 2020. (IF=2.745)

      HC Li*, W Jian, Y Li, R Jia*, J Wang, GJ Zhao, FQ Bai*, HX Zhang

‍[10] Co-doping with boron and nitrogen impurities in T-carbon.

        Journal of Saudi Chemical Society, 24, 857-864, 2020. (IF=4.712)

        ZW Tian, XQ Cui, JK Tian, MC Cui, L Jin, R Jia*, RI Eglitis‍

‍[11] What are the effects of cucurbit [n] uril on CTMS loading? Insights from QM calculations and MD simulations.

        Computational Materials Science, 181, 109751, 2020. (IF=3.572)

        L Li, R Jia*, QC Zheng*

‍[12] Elastic, electronic and optical properties of boron-and nitrogen-doped 4, 12, 4-graphyne nanosheet.

        Physica E: Low-dimensional Systems and Nanostructures, 121, 114053, 2020. (IF=3.369)

        DC Yang, P Zhang, R Jia, CP Kong, RI Eglitis, YK Chen*, HX Zhang*

‍[13] Studies on covalent functionalization of single layer black phosphorus from GW calculations based on the many body  perturbation theory.

‍       Electronic Structure, 2, 025005, 2020. (IF=0.37)

       Y Zheng, Y Ma*, R Jia*, H Li, Z Yi*‍

‍[14] Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective.

       Physical Chemistry Chemical Physics, 22, 16032-16039, 2020. (IF=3.945)

       Y Gao, W Guan, XS Wang, R Jia, LK Yan*, ZM Su

2019

[1] How does graphene enhaFirst principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and             alkaline-earth fluoridesnce the photoelectric conversion efficiency in dye sensitized solar cells? An insight from a theoretical perspective. 

     J. Mater. Chem. A, 7, 2730-2740, 2019. (IF=14.5107) 

     J.-Y. Xi, R. Jia*, W. Li, J. Wang, F.-Q. Bai, R.I. Eglitis, H.-X. Zhang*

[2] Nickel-catalyzed carboxylation of aryl zinc reagent with CO₂ : A theoretical and experimental study. 

      J. CO₂ Utiliz., 29, 262-270, 2019. (IF=8.3210) 

      J. Wang, M.-Y. Wang, G. Yin, R. Jia*, R.I. Eglitis, H.-X. Zhang*

[3] Iron oxides with a reverse spinel structure: impact of active sites on molecule adsorption. 

     Inorg. Chem. Front., 6, 2810-2816, 2019. (IF=7.7789) 

     W. Jian, R. Jia, J. Wang, H.-X. Zhang*, F.-Q. Bai*

[4] Effect of different topological structures (D-π-D and D-π-A-π-D) on the optoelectronic properties of benzo[2,1-B:3,4 B́]dithiophene based donor       molecules toward organic solar cells.

      Solar Energy, 186, 311-322, 2019. (IF=7.188)

      S Bibi*, R Jia, HX Zhang, FQ Bai*

[5] Designation and Match of Non‐Fullerene Acceptors with X‐Shaped Donors toward Organic Solar Cells.

      ChemistrySelect, 4, 3654-3664, 2019. (IF=2.307)

      Ushna Saeed, Shamsa Bibi*, Shafiq ur‐Rehman*, Shanza Rauf khan, Muhammad Shoaib, Muhammad Adnan Iqbal, Faisal  Nawaz, Ran Jia

‍[6] Systematic trends in YAlO₃, SrTiO₃, BaTiO₃, BaZrO₃ (001) and (111) surface ab initio calculations.

      International Journal of Modern Physics B, 33, 1950390, 2019. (IF=1.404)

      R Eglitis, J Purans, AI Popov, R Jia

‍‍[7] Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for  dye-sensitized solar         cells.

      New Journal of Chemistry, 43, 651-661, 2019. (IF=3.925)

      M Xie*, L Hao, R Jia, J Wang, FQ Bai*

‍[8] Regulating vibrational modes to improve quantum efficiency: insights from theoretical calculations on iridium (iii) complexes bearing tridentate         NCN and NNC chelates.

      Dalton Transactions, 48, 5064-5071, 2019. (IF=4.569)

       Y Lei, H Guo*, J Wang*, R Jia‍

‍[9] Investigating detailed mechanism of hydrogen molecules adsorbing on single‐wall carbon nanotubes using fitted force field parameters                        containing carbon–carbon interactions.

      Journal of Computational Chemistry, 40, 1073-1083, 2019. (IF=3.672)

      CP Kong, X Gao, R Jia*, HX Zhang*‍

‍[10] Correction to “Comprehensive Investigation into Luminescent Properties of Ir (III) Complexes: An Integrated Computational Study of                         Radiative and Nonradiative Decay Processes”.

       Inorganic Chemistry, 58, 4699-4699, 2019. (IF=1.66)

       Y Wang, P Bao*, J Wang, R Jia, FQ Bai*, HX Zhang*

2018

[1] Comprehensive Investigation into Luminescent Properties of Ir(III) Complexes: An Integrated Computational Study of Radiative and                           Nonradiative Decay Processes. 

      Inorg. Chem., 57, 6561-6570, 2018. (IF=5.4360) 

      Y. Wang, P. Bao, J. Wang, R. Jia, F.-Q. Bai*, H.-X. Zhang*

[2] Influence of one-dimensional TiO₂ nanotube on interfacial electron transfer in dye-sensitized solar cells: Insights from theoretical                               investigation. 

      Solar Energy, 176, 545-555, 2018. (IF=7.1879) 

      X. Gao, C.-P. Kong*, R. Jia, W. Jian, J. Wang, F.-Q. Bai, H.-X. Zhang*

[3] Origin of the deep band-gap state in TiO₂(110): ddσ bonds between Ti-Ti pairs. 

      Phys. Rev. B, 98, 205135, 2018. (IF=3.9077) 

      T.-W. Chen, Y.-N. Hao, F. Jin, M. Wei, J. Feng, R. Jia, Z. Yi, M. Rohlfifing, C. Liu, Y.-C. Ma* 

[4] Novel N–Br Bond-Containing N-Halamine Nanofibers with Antibacterial Activities.

      ACS Biomaterials Science & Engineering, 4, 2193-2202, 2018. (IF=5.395)

      Rong Bai, Jing Kang, Oudjaniyobi Simalou, Wenxin Liu, Hui Ren, Tianyi Gao, Yangyang Gao, Wanjun Chen, Alideertu Dong*, Ran Jia*

‍[5] DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design.

      Journal of Saudi Chemical Society, 22, 777-785, 2018. (IF=4.712)

      YQ Lei*, JY Xi, H Guo, R Jia*

‍[6] 3D-graphene/boron nitride-stacking material: A fundamental van der Waals heterostructure.

‍      Chemical Research in Chinese Universities, 34, 434-439, 2018. (IF=2.726)

      P Fu, R Jia*, J Wang, RI Eglitis, H Zhang*

‍[7] Effect of the linkage position in ruthenium dyes on the photoelectrochemical perfomance.

      Journal of Saudi Chemical Society, 22, 594-600, 2018. (IF=4.712)

      YQ Lei, JQ Zhou, J Wang, GX Gu*, H Guo, R Jia*

2017

[1] Fine-tuning pi-spacer for high efficiency performance DSSC: A theoretical exploration with D-pi-A based organic dye. 

     Dyes & Pigm., 141, 251-261, 2017. (IF=5.1222) 

     L.-J. He, J. Chen, F.-Q. Bai, R. Jia, J. Wang*, H.-X. Zhang 

[2] The effect of relative position of the pi-spacer center between donor and acceptor on the overall performance of D-pi-A dye:  a theoretical study          with organic dye. 

      Electrochimica Acta, 241, 440-448, 2017. (IF=7.3364) 

      L.-J. He, J. Wang*, J. Chen, R. Jia, H.-X. Zhang* 

[3] The effect of D-[D-e-pi-A](n) (n=1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation. 

      J. Mater. Chem. C, 5, 7510-7520, 2017. (IF=8.0674) 

      L.-J. He, W. Wei, J. Chen, R. Jia, J. Wang*, H.-X. Zhang 

[4] Anionic ancillary ligands in cyclometalated Ru(II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from       theoretical investigations. 

     J. Mater. Chem. A, 5, 15567-15577, 2017. (IF=14.5107) 

     T.-F. Lu, W. Li*, F.-Q. Bai, R. Jia, J. Chen*, H.-X. Zhang* 

[5] Novel carbon nanotubes rolled from 6,6,12-graphyne: Double Dira points in 1D material. 

      J. Phys. Chem. C, 121, 14835-14844, 2017. (IF=4.1772) 

      D.-C. Yang, R. Jia*, Y. Wang, C.-P. Kong, J. Wang, Y.-C. Ma, R. I. Eglitis, H.-X. Zhang*

[6] Theoretical study on hydrogen storage capacity of expanded h-BN systems.

      Computational Materials Science, 139, 335-340, 2017. (IF=3.572)

      P Fu, J Wang, R Jia*, S Bibi, RI Eglitis, HX Zhang*

[7] Certain doping concentrations caused half-metallic graphene.

      Journal of Saudi Chemical Society, 21, 111-117, 2017. (IF=4.712)

      L Miao, R Jia*, Y Wang, CP Kong, J Wang, RI Eglitis, HX Zhang*

2016

[1] The influence of a dye–TiO₂ interface on DSSC performance: a theoretical exploration with a ruthenium dye.

      RSC advances, 6, 81976-81982, 2016. (IF=4.036)

      LJ He, J Chen, FQ Bai, R Jia, J Wang*, HX Zhang*

[2] DFT/TD-DFT calculations on the sensing mechanism of a dual response near-infrared fluorescent chemosensor for superoxide anion and                   hydrogen polysulfides: photoinduced electron transfer.

      RSC advances, 6, 104735-104741, 2016. (IF=4.036)

      XF Sun, ZX Zhang, W Li, FQ Bai, J Wang, R Jia, CP Kong*, HX Zhang*

‍[3] Why HS− and CN− can be detected by different chemosensors with similar structures: a quantum mechanics and molecular dynamics study.

      RSC advances, 6, 63548-63558, 2016. (IF=4.036)

      C Kong, R Jia*, Y Zhao, J Wang, Z Qu, H Zhang*

2015

[1] From determination of the fugacity coefficients to estimation of hydrogen storage capacity: A convenient theoretical method. 

      Int. J. Hydrogen Energy, 40, 10908-10917, 2015. (IF=7.1389) 

      P. Fu, R. Jia*, C.-P. Kong, R. I. Eglitis, H.-X. Zhang* 

[2] Investigation of Properties of Mg_n Clusters and Their Hydrogen Storage Mechanism: A Study Based on DFT and a Global  Minimum                         Optimization Method.

      The Journal of Physical Chemistry A, 119, 3636-3643, 2015. (IF=2.944)

      D Shen, CP Kong, R Jia, P Fu, HX Zhang*

‍[3] Theoretical studies on the spectroscopic properties of porphyrin derivatives for dye-sensitized solar cell application.

      RSC advances, 5, 33653-33665, 2015. (IF=4.036)

      M Xie, J Wang, HQ Xia, FQ Bai*, R Jia, JG Rim, HX Zhang*‍

‍[4] Theoretical studies on the absorption spectra and intramolecular charge transfer of push-pull zinc porphyrin dyes for dye-  sensitized solar cells.

      Chemical Research in Chinese Universities, 31, 276-280, 2015. (IF=2.726)

      H Xia, J Wang, R Jia, Q Wang, H Zhang*

‍‍[5] Exploring the sensitization properties of thienyl-functionalized tripyrrole Ru(II) complexes on TiO₂ (101) surface: a theoretical study.

      Theoretical Chemistry Accounts, 134, 1-14, 2015. (IF=2.154)

      M Xie, J Chen, J Wang, CP Kong, FQ Bai*, R Jia, HX Zhang*‍

2014

[1] What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation. 

      J. Phys. Chem. Lett., 5, 3992-3999, 2014. (IF=6.8883) 

      W. Li, L. G. C. Rego, F.-Q. Bai*, J. Wang, R. Jia, L.-M. Xie, H.-X. Zhang*

[2] First-principles simulations of H centers in CaF₂.

      Computational materials science, 89, 247-256, 2014. (IF=3.572)

      H Shi*, R Jia, RI Eglitis

2013年及其以前文章

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