储能,新材料,石油炼制,石油化工,精细化工

计算化学/应用量子化学

密度泛函理论;吸附;NO;解离;紫外吸收光谱;cu(100)表面;平板模型;周期平板模型

Density Functional Theory;Adsorption;DFT;Methanol;Quantum Chemistry;Dissociation;Reaction Mechanism;Isomerization;Oxygen;Excited States

1. BODIPY-Based Photodynamic Agents for Exclusively Generating Superoxide Radical over Singlet Oxygen
Kun-Xu Teng; Wen-Kai Chen; Li-Ya Niu; Wei-Hai Fang; Ganglong Cui; Qing-Zheng Yang
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021

2. Graphitic Carbon Nitride As a Metal-Free Catalyst for NO Decomposition
Junjiang Zhu; Yuechang Wei; Wenkai Chen; Zhen Zhao; Arne Thomas
CHEMICAL COMMUNICATIONS, 2010

3. Organic Semiconductor for Artificial Photosynthesis: Water Splitting into Hydrogen by A Bioinspired C3n3s3 Polymer under Visible Light Irradiation
Zizhong Zhang; Jinlin Long; Lifang Yang; Wenkai Chen; Wenxin Dai; Xianzhi Fu; Xuxu Wang
CHEMICAL SCIENCE, 2011

4. Bulk and Surface Properties of Spinel Co3O4 by Density Functional Calculations
Xiang-Lan Xu; Zhan-Hong Chen; Yi Li; Wen-Kai Chen; Jun-Qian Li
Surface Science, 2009

5. Effects of Ti Doping at the Reduced SnO 2 (110) Surface with Different Oxygen Vacancies: a First Principles Study
Hua Jin; Wei Lin; Ying Zhang; Jia Zhu; Yi Li; Yongfan Zhang; Kaining Ding; Xin Huang; Wenkai Chen
Theoretical Chemistry Accounts, 2012

6. Deep Learning for Nonadiabatic Excited-State Dynamics
Wen-Kai Chen; Xiang-Yang Liu; Wei-Hai Fang; Pavlo O. Dral; Ganglong Cui
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018

7. 1T-Mos2 Monolayer As a Promising Anode Material for (Li/na/mg)-Ion Batteries
Xiaojie He; Ruichen Wang; Huimin Yin; Yongfan Zhang; Wenkai Chen; Shuping Huang
Applied Surface Science, 2022

8. A density functional theory study on the adsorption and dissociation of N 2O on Cu 2O(1 1 1) surface
Bao-Zhen Sun; Wen-Kai Chen; Xia Wang; Chun-Hai Lu
Applied Surface Science, 2007

9. A Dft Study of Co Catalytic Oxidation by N2o or O-2 on the Co3o4(110) Surface
Xiang-Lan Xu; E. Yang; Jun-Qian Li; Yi Li; Wen-Kai Chen
CHEMCATCHEM, 2009

1. Catalyst combination and process for the low-temperature co-production of methanol and methyl formate in liquid phase
CHENGDU ORGANIC CHEM INST
WU YUTANG; LUO SHIZHONG; LIU XINGQUAN; CHEN WENKAI; JIA CHAOXIA; LI SHUNFEN; YU ZUOLONG
公开日期: 2000-07-18 申请日期: 1998-09-02 公开号: US6090741A

2. 用于低温液相联产甲醇和甲酸甲酯的复合催化剂和工艺过程
中国科学院成都有机化学研究所
吴玉塘; 罗仕忠; 刘兴泉; 陈文凯; 贾朝霞; 李顺芬; 于作龙
公开日期: 1999-03-10 申请日期: 1997-09-02 公开号: CN1210101A

3. 铜铬催化剂的制备方法
中国科学院成都有机化学研究所
吴玉塘; 陈文凯; 刘兴泉; 罗仕忠; 贾朝霞; 于作龙
公开日期: 1996-12-04 申请日期: 1995-05-30 公开号: CN1136979A

4. 甲醇和甲酸甲酯的合成方法
中国科学院成都有机化学研究所
吴玉塘; 陈文凯; 刘兴泉; 罗仕忠; 贾朝霞; 于作龙
公开日期: 1996-12-04 申请日期: 1995-05-30 公开号: CN1137032A

5. 铜铬催化剂的制备方法
中国科学院成都有机化学研究所
罗仕忠; 陈文凯; 刘兴泉; 于作龙; 吴玉塘; 贾朝霞
公开日期: 1996-12-04 申请日期: 1995-05-30 公开号: CN1136979A

6. 甲醇和甲酸甲酯的合成方法
中国科学院成都有机化学研究所
吴玉塘; 陈文凯; 刘兴泉; 罗仕忠; 贾朝霞; 于作龙
公开日期: 1996-12-04 申请日期: 1995-05-30 公开号: CN1137032A

1. 锂离子电池负极用硅/石墨烯纳米复合材料的原位合成和性质模拟
立项时间: 2016-2019 项目经费：630000

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