Siting of B, Al, Ga or Zn and bridging hydroxyl groups in mordenite : an ab initio studySHUPING YUAN; JIANGUO WANG; YONGWANG LI et al.Journal of molecular catalysis. A, Chemical. 2001, Vol 175, Num 1-2, pp 131-138, issn 1381-1169Article

Amines adsorption on Li- and Na-exchanged MOR : An ONIOM2 studyNAN JIANG; SHUPING YUAN; JIANGUO WANG et al.Journal of molecular catalysis. A, Chemical. 2005, Vol 242, Num 1-2, pp 105-112, issn 1381-1169, 8 p.Article

Origins of Opposite Syn-Anti Diastereoselectivities in Primary and Secondary Amino Acid-Catalyzed Intermolecular Aldol Reactions Involving Unmodified α-HydroxyketonesAIPING FU; HONGLIANG LI; SHUPING YUAN et al.Journal of organic chemistry. 2008, Vol 73, Num 14, pp 5264-5271, issn 0022-3263, 8 p.Article

Density Functional Study of Organocatalytic Cross-Aldol Reactions between Two Aliphatic Aldehydes: Insight into Their Functional Differentiation and Origins of Chemo- and StereoselectivitiesAIPING FU; CHENGYAN ZHAO; HONGLIANG LI et al.The journal of physical chemistry. A. 2013, Vol 117, Num 13, pp 2862-2872, issn 1089-5639, 11 p.Article

Theoretical studies of stereoselectivities in the direct anti-Mannich and syn-aldol reactions catalyzed by axially chiral amino sulfonamideAIPING FU; HONGLIANG LI; TIANSHU CHU et al.Journal of molecular catalysis. A, Chemical. 2009, Vol 314, Num 1-2, pp 1-9, issn 1381-1169, 9 p.Article

An ONIOM2 study on pyridine adsorption in the main channels of Li- and Na-MORSHUPING YUAN; JIANUO WANG; DUAN, Yun-Bo et al.Journal of molecular catalysis. A, Chemical. 2006, Vol 256, Num 1-2, pp 130-137, issn 1381-1169, 8 p.Article

An ONIOM study of amines adsorption in H-[Ga]MORNAN JIANG; SHUPING YUAN; JIANGUO WANG et al.Journal of molecular catalysis. A, Chemical. 2005, Vol 232, Num 1-2, pp 59-67, issn 1381-1169, 9 p.Article

A theoretical investigation into the thiophene-cracking mechanism over pure Brønsted acidic zeolitesBINGRUI LI; WENPING GUO; SHUPING YUAN et al.Journal of catalysis (Print). 2008, Vol 253, Num 1, pp 212-220, issn 0021-9517, 9 p.Article

A theoretical study of amines adsorption in HMOR by using ONIOM2 methodNAN JIANG; SHUPING YUAN; JIANGUO WANG et al.Journal of molecular catalysis. A, Chemical. 2004, Vol 220, Num 2, pp 221-228, issn 1381-1169, 8 p.Article

Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathioneHONGZONG SI; TAO WANG; KEJUN ZHANG et al.Analytica chimica acta. 2007, Vol 591, Num 2, pp 255-264, issn 0003-2670, 10 p.Article

Predicting the activity of drugs for a group of imidazopyridine anticoccidial compoundsHONGZONG SI; NING LIAN; SHUPING YUAN et al.European journal of medicinal chemistry. 2009, Vol 44, Num 10, pp 4044-4050, issn 0223-5234, 7 p.Article

A DFT study on the distributions of Al and Bronsted acid sites in zeolite MCM-22YAN LI; WENPINGGUO; WEIBIN FAN et al.Journal of molecular catalysis. A, Chemical. 2011, Vol 338, Num 1-2, pp 24-32, issn 1381-1169, 9 p.Article

On the Origin of the Visible-Light Activity of Titanium Dioxide Doped with Carbonate SpeciesFENGHUI TIAN; CHENGBU LIU; DONGJU ZHANG et al.ChemPhysChem (Print). 2010, Vol 11, Num 15, pp 3269-3272, issn 1439-4235, 4 p.Article

Adsorption of NO, NO₂, pyridine and pyrrole on α-Mo₂C(0001) : A DFT studyJUN REN; JIANGUO WANG; HUO, Chun-Fang et al.Surface science. 2007, Vol 601, Num 6, pp 1599-1607, issn 0039-6028, 9 p.Article

Study of MoO₃ (0 1 0) surface clusters by ab initio HF approachesSHUPING YUAN; JIANGUO WANG; YONGWANG LI et al.Catalysis today. 2000, Vol 61, Num 1-4, pp 243-247, issn 0920-5861Conference Paper

Removal of nitric oxide by the highly reactive anatase TiO₂ (001) surface: A density functional theory studyWENWEN ZHAO; FENG HUI TIAN; YUNBO DUAN et al.Journal of colloid and interface science. 2014, Num 430, pp 18-23, issn 0021-9797, 6 p.Article