Multiscale QM/MM modelling of catalytic systems with ChemShell

You Lu, Kakali Sen, Chin Yong, David S. D. Gunn, John A. Purton, Jingcheng Guan, Alec Desmoutier, Jamal Abdul Nasir, Xingfan Zhang, Lei Zhu, Qing Hou, Joe Jackson-Masters, Sam Watts, Rowan Hanson, Harry N. Thomas, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol and Thomas W. Keal

Phys. Chem. Chem. Phys., 2023, 25, 21816
DOI: 10.1039/D3CP00648D

Catalytic mechanism for the isomerization of glucose into fructose over an aluminium-MCM-41 framework

Li-Juan Liu, Zhao-Meng Wang, Shuai Fu, Zhen-Bing Si, Zhou Huang, Ting-Hao Liu, Hua-Qing Yang and Chang-Wei Hu

Catal. Sci. Technol., 2021, 11, 1537
DOI: 10.1039/D0CY01984D

Theoretical study on molecular mechanism of aerobic oxidation of 5-hydroxymethylfurfural to 2,5-diformyfuran catalyzed by VO2+ with counterpart anion in N,N-dimethylacetamide solution

Zhen-Bing Si, Jin-Shan Xiong, Ting Qi, Hong-Mei Yang, Han-Yun Min, Hua-Qing Yang and Chang-Wei Hu

RSC Adv., 2021, 11, 39888
DOI: 10.1039/D1RA07297H

Zn/Ni catalyst facilitates the oxidation of ethyl lactate to ethyl pyruvate by selective progressions on mesoporous SBA-15 support by a continuous processing approach

A. Hariharan, P. Tamizhdurai, C. Kavitha, Krishna Kumar Yadav, R. Suresh Kumar, S. Sugumaran, A. Subramani, P. Sasikumar, M. Vimalan, Ghadah Shukri Albakri, Mohammad Khalid, Mohamed Abbas and Maha Awjan Alreshidi

Molecular Catalysis, 2024, 564, 114275
DOI: 10.1016/j.mcat.2024.114275

Oxidative Dehydrogenation of Ethane with CO2 over Mo/LDO Catalyst: The Active Species of Mo Controlled by LDO

Gengzhe Song, Qi Wang, Liang Yang, Duohua Liao and Shuang Li

Catalysts, 2022, 12, 493
DOI: 10.3390/catal12050493

Tetra-coordinated Mo(V)4c species promoted highly selective oxidation of methanol under mild conditions

Jiacang Liang, Ronghua Liu, Xiaqing Wang, Xiujuan Gao, Xiaoxing Wang, Yingquan Wu, Faen Song, Yizhuo Han and Qingde Zhang

Applied Surface Science, 2026, 730, 166175
DOI: 10.1016/j.apsusc.2026.166175

Valorization of fructose: Catalytic pathways from 5-Hydroxymethylfurfural (HMF) to 2,5-Diformylfuran (DFF)

Yavar Ahmadi, Manijeh Nematpour and Jafar Azamat

Results in Chemistry, 2026, 21, 103072
DOI: 10.1016/j.rechem.2026.103072

Electro‐ and Photocatalytic Oxidative Upgrading of Bio‐based 5‐Hydroxymethylfurfural

Ye Meng, Song Yang and Hu Li

ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202102581

Phosphorus-Doped Carbon Supported Vanadium Phosphate Oxides for Catalytic Oxidation of 5-Hydroxymethylfurfural to 2,5-Diformylfuran

Sha Wen, Kai Liu, Yi Tian, Yanping Xiang, Xianxiang Liu and Dulin Yin

Processes, 2020, 8, 1273
DOI: 10.3390/pr8101273

Preparation of Al-doped mesoporous crystalline material-41 as fiber coating material for headspace solid-phase microextraction of polycyclic aromatic hydrocarbons from human urine

Wenli Zhu, Jing Zhang, Xiaowan Zhang, Lizhen Han, Peige Qin, Shufang Tian, Qian Zhou, Xuebin Zhang and Minghua Lu

Journal of Chromatography A, 2020, 1626, 461354
DOI: 10.1016/j.chroma.2020.461354

Effect of Si/Zr Ratio on the Catalytic Transformation of Glycerol to Solketal Over Sulfated Zr-MCM-41 Catalysts

Balakrishna Matkala, Sasikumar Boggala, Srinivas Basavaraju, V.S. Sarma Akella and Hari Padmasri Aytam

Energy Fuels, 2024, 38, 21134
DOI: 10.1021/acs.energyfuels.4c03306

Structure-activity relationship of VO /TiO2 catalysts for mercury oxidation: A DFT study

Dongjae Shin, Moon Hyeon Kim and Jeong Woo Han

Applied Surface Science, 2021, 552, 149462
DOI: 10.1016/j.apsusc.2021.149462

Mechanisms of persulfate activation on biochar derived from two different sludges: Dominance of their intrinsic compositions

Wei Wu, Shishu Zhu, Xiaochen Huang, Wei Wei and Bing-Jie Ni

Journal of Hazardous Materials, 2021, 408, 124454
DOI: 10.1016/j.jhazmat.2020.124454

Effect of Oxygen-Containing Group on the Catalytic Performance of Zn/C Catalyst for Acetylene Acetoxylation

Fulong Zhu, Junqing Li, Mingyuan Zhu and Lihua Kang

Nanomaterials, 2021, 11, 1174
DOI: 10.3390/nano11051174

Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum‐Air Batteries Close to Theoretical Capacity

Yuanlin Huang, Lei Fang, Yu Gu, Pingshi Wang, Hao Yan, Yanjie Wang, Zexing Cao, Zhaowu Tian, Bingwei Mao and Li Zhang

Advanced Sustainable Systems, 2022, 6
DOI: 10.1002/adsu.202100420

Effect of a bimetal Mn/Zn catalyst supported on activated carbon for selective oxidation of ethyl lactate to ethyl pyruvate

G. Madhanagopal, K. Premalatha, P.N. Poovizhi, V. Sumithra, S. Mahalingam, L. Guganathan, S. Sivakumar, A. Subramani and P. Tamizhdurai

Carbon Trends, 2025, 19, 100472
DOI: 10.1016/j.cartre.2025.100472

Facile synthesis of ammonium trivanadate(V)/nitrogen doped carbon composites with high catalytic activity for the selective oxidation of 5-hydroxymethylfurfural

Shuolin Zhou, Jian Liu, Sha Wen, Li Yang, Qiong Xu, Dulin Yin and Xianxiang Liu

Catalysis Communications, 2023, 184, 106792
DOI: 10.1016/j.catcom.2023.106792

Selective Catalytic Oxidation of 5-Hydroxymethylfurfural to Produce 2,5-Diformylfuran Over Nitrogen Doped Porous Carbons

Shuolin Zhou, Sha Wen, Qiong Xu, Xianxiang Liu and Dulin Yin

Catal Lett, 2024, 154, 3494
DOI: 10.1007/s10562-024-04589-y

Theoretical Insights into the Cooperative Catalytic Mechanism of a PW-Containing Keggin Heteropolyacid Anion and Ethanol toward Conversion of Fructose into 5-Ethoxymethylfurfural in Ethanol Solution

Hongmei Yang, Ting Qi, Bo Xiang, Hong Xie, LiJuan Liu, Zhou Huang, Hua-Qing Yang and Changwei Hu

ACS Sustainable Chem. Eng., 2021, 9, 14789
DOI: 10.1021/acssuschemeng.1c04543

Zeolite catalysts for the valorization of biomass into platform compounds and biochemicals/biofuels: A review

Puxiang Yan, Haiyong Wang, Yuhe Liao and Chenguang Wang

Renewable and Sustainable Energy Reviews, 2023, 178, 113219
DOI: 10.1016/j.rser.2023.113219