冯大诚

更新时间:2023-12-06 08:49

冯大诚,男,1947年生,山东大学理论化学研究所教授(博导),主要研究物理化学。主讲课程有量子化学、分子模拟、高等数学、量子力学、配位场理论计算量子化学、应用概率统计、科学和工程计算基础、化学与人类社会、中国传统文化概论等。

学术简介

1964-1970年在中国科学技术大学近代化学系学习,1978-1981年为山东大学物理化学专业研究生,师从著名理论化学家、中科院院士邓从豪先生学习理论化学。1981年至今,山东大学理论化学研究所工作。

学术兼职:《结构化学》杂志编委

主讲课程

量子化学、分子模拟、高等数学、量子力学配位场理论计算量子化学、应用概率统计、科学和工程计算基础、化学与人类社会、中国传统文化概论等

研究领域

冯大诚长期从事量子化学基础理论、应用量子化学和计算化学以及分子反应动力学基础理论和应用的研究,在国内外著名学术刊物上发表论文100余篇。他长于量子化学计算工作,对化学反应过程和反应机理的计算尤感兴趣,这也是他目前研究的主要方向。“活泼有机硅中间体的理论研究”、“酶催化的一碳单元转移反应的机理和动力学研究”、“beta-内酰胺类化合物的酶催化水解反应机理的理论研究”等项目曾获国家自然科学基金的资助。

主要论著

1.邓从豪、冯大诚:原子-分子波函数满足的条件与类氦离子的对相关函数,高等学校化学学报,1983,4,353

2.居冠之、冯大诚、邓从豪,化学反应过渡态熵的计算和应用,化学学报,1985,43,680

3.居冠之、冯大诚:势能面特征与过渡态熵及A因子,化学学报,1986,44,623

4.Feng Dacheng,Ju Guanzhi:The stereograph for quasiclassical trajectory of chemical reaction,J.Mol.Sci.1987,5,201

5.居冠之、冯大诚、蔡政亭邓从豪:H + O2体系在低碰撞能下的动力学研究,中国科学B,1987(9),920

6.Ju Guanzhi,Feng Dacheng,Cai Zhengting,Deng Conghao,The Theoretical research on dynamics of H + O2 in low collisions energies,Sciectia Sinica,B 1987,XXⅪ,6,641

7.蔡政亭、冯大诚、居冠之:H+O2=OH+O 及C+H2 = CH + H选态过渡态理论计算,物理化学学报,1987,3,615

8.Ju Guanzhi,Feng Dacheng,Cai Zhengting,Deng Conghao,Dynamics of H + O2 collisions on an ab initio potential energy surface,Theor Chim Acta,1988,74,403

9.邓从豪,冯大诚等: The effective Hamiltonian and electron cororelation energy,Chem.J.Chin.Univ.(Eng.edi.)1989,5,336

10.冯大诚,居冠之,蔡政亭:Quasiclassical trajectory study on the H+O2 reaction Ⅱ,J.Mol.Sci.,1990,6,1

11.居冠之,冯大诚,王泽新:气相离子-分子反应的研究,山东大学学报,1990,25,60

12 居冠之,蔡政亭,冯大诚:Testing of TST-CEQ molecular reaction Dynamic method in kinetic isotope effect for the system Cl+XY(X,Y=H,D,T) J.Mol.Sci.,1990,6,117

13.邓从豪蔡政亭,冯大诚:反应散射量子力学计算的新进展,化学物理学报,1990,3,5

14.邓从豪,冯大诚:The Eigenvalues and eigenfunctions of helium atom,J.Mol.Sci.,1991,7,85

15 .蔡政亭,居冠之,冯大诚:An approximate 3-dimension quantum scattering theo-retical study of selected state reaction dynamics,Chin.Scie.Bull.1991,36,1702

16.蔡政亭,居冠之,冯大诚:选态反应动力学的三维量子散射研究,科学通报,1991,5,352

17.邓从豪张瑞勤,冯大诚:用超球坐标表示的原子波函数原子与分子物理学报,1991,9,2258

18.蔡政亭,冯大诚,邓从豪:H+BrCH3体系反应动力学的准经典研究,中国科学B,1992,⑼,911

19.蔡政亭,冯大诚,邓从豪:Quasiclassical Trojactory study on H+BrCH3,Sci.Chin.1993,36,550

20.邓从豪,张瑞勤,冯大诚:超球坐标下原子-分子体系的变分计算,高等学校化学学报,1993,14,228

21.邓从豪张瑞勤,冯大诚:Solution of atom and molecular Schrodinger equation described by hyper-spherical coordinates,Int.J.Quan Chem.,1993,45,385

22.冯圣玉,冯大诚,邓从豪:Theretical studies on the structures and reactivity of silylenoids Ⅲ,Chem.Phys.Lett.,1993,214,97

23.邓从豪,冯大诚,蔡政亭:反应散射的LCAC-SW方法,中国科学B,1994⑸,463

24.邓从豪,冯大诚,蔡政亭:Reactive Scattering of Linear Combination of Arreangment Channels,Sci.China B,1994,37,1025

25.冯大诚,王 镇,王秉泽,邓从豪:硝基氢的异构化分解反应的从头算研究,高等学校化学学报,1994,15,1385

26.高自立,贾永芬,孙思修,冯大诚等,伯胺M923在不同稀释剂中萃取盐酸平衡,高等学校化学学报,1994,15,1439

27.王沂轩,邓从豪,冯大诚:Solution of the Schrodinger equation of lithium atom,Phys.Rev.,1995,51,73

28.冯圣玉,冯大诚,邓从豪:Structures of silylenoids and effects of metallic and halid atom on their stability,Chin.J.Chem,1995,13,19

29.冯大诚,蔡政亭,居冠之,邓从豪:NH3++NHR2质子交换反应的从头算研究,高等学校化学学报,1995,16,1078

30.冯大诚,冯圣玉邓从豪:Isomeric structures,isomerizationand decomposition of silylenoids H2SiMX(MX=KF,KCl,LiBr,NaBr and KBr),Chin.J.Chem.,1995,13,481

31.居冠之,王镇,冯大诚:固-气吸附的过渡态理论计算,山东大学学报,1995,30,318

32.冯圣玉,冯大诚,王焕杰:四苯(基)苯基多乙烯基硅油硫化硅橡胶热稳定性-热降解反应动力学分析,材料研究学报,1995,9,514

33.冯大诚,冯圣玉邓从豪:锂氟类硅烯与乙烯加成反应的理论研究,高等学校化学学报,1996,17,1108

34.冯圣玉,冯大诚,邓从豪,环丙基硅烯C3H5SiH的重排及机理,化学学报,1997,55,747

35.冯大诚,冯圣玉,邓从豪,Effect of substituentts(NH2,OH,F) on structures and stability of lithofluorosilylenoids,Sci.Chin.1998,41,314

36.冯大诚,冯圣玉,邓从豪,取代基(NH2,OH,F)对锂氟类硅烯构型及稳定性的影响,中国科学,1998,28,127

37.冯大诚,冯圣玉邓从豪,烷基对取代锂氟类硅烯R2SiLiF的构型和热稳定性的影响,高等学校化学学报,1998,19,451-454(Effect of alkyl group on the structures and thermal stability of substituted lithofluro-silylenoids R2SiLiF,Chem.J.Chinese Univ.,in Chinese)

38.傅爱萍,冯大诚,邓从豪,水在石墨(0001)面簇模型桥位上吸附的量子化学研究,高等学校化学学报,1998,19,792

39.傅爱萍,冯大诚,水在石墨(0001)面吸附的理论研究,山东大学学报,1998,33,187

40.李吉海,冯大诚,冯圣玉,过渡金属卡宾正离子的从头算研究,高等学校化学学报,1998,19,1495

41.傅爱萍,冯大诚,邓从豪,水在Cu(100)表面吸附的从头算研究,高等学校化学学报,1998,19,1654

42.冯大诚,慕宇光,蔡政亭,邓从豪,离子对生成反应截面的量子散射理论研究,化学学报,1998,56,943

43.冯大诚,蔡政亭,邓从豪,K+I2 =K++I2- 离子对生成态-态几率预选态截面的量子散射理论研究,化学学报,1998,56,956

44.李吉海,冯大诚,冯圣玉,过渡金属卡宾正离子的理论研究,中国科学(B),1999,29,17

45.李吉海,冯大诚,冯圣玉,Ab initio study of first-row transition-metal with MCH+,MCH2+ and MCH3,Science in China(B),1999,42,284

46,冯大诚,林启君,冯圣玉,吕文彩,LiSiF3体系的构型及异构化的理论研究,中国科学(B),1999,29,385

479.冯大诚,林启君,冯圣玉,吕文彩,Theoretical studies on the structure and isomerization of the LiSiF3,Science in China (B),1999,42,419

48.张冬菊,李林尉,冯大诚,步宇翔,刘成卜,溶液中M(M2O)6(2+/3+)(M=V,Cr,Mn,Fe,Co)及交换电子转移内重组能和活性能的理论研究,高等学校化学学报,1999,20,945

49.马万勇蔡政亭,冯大诚,邓从豪离子对生成反应的LCAC-SW量子散射理论研究,高等学校化学学报,1999,20,797

50.马万勇,冯大诚,蔡政亭,邓从豪:氟原子与氢分子共线反应几率的量子散射理论计算,化学学报,1999,57,578

51.Wan Yong MA,Da Cheng FENG,Zheng Ting CAI,CongHao DENG: The quantum scattering study for ion-pair formation reaction Na+I2=Na++I2- with the LCAC-SW method,Chinese Chem.Lett.,1999,10,325

52.马万勇,冯大诚,蔡政亭邓从豪:Na+I2=Na++I2-离子对生成反应的LCAC-SW量子散射计算,化学物理学报,1999,12,579

53.李吉海,冯大诚,冯圣玉,第一过渡金属离子和CH,CH2,CH3配合物的从头算研究,中国科学(B),1999,29,297

54.李吉海,冯大诚,冯圣玉,Ab initio study of the transition-metal carbene cations,Science in China(B),1999,42,83

55.林启君,冯大诚,王焕杰,蔡政亭:卡宾与醚C-H键插入反应的理论研究,高等学校化学学报,1999,20,1750

56.马万勇,冯大诚,蔡政亭邓从豪离子对生成反应中电子转移的量子共振行为研究,<;化学通报>;网络版,1999,99127

57.赵显边文生,冯大诚,蔡政亭,邓从豪:超球坐标下氢分子体系势能矩阵元的解析表达式,化学物理学报,1999,12,583-596

58 Hai Quan Hu,Yong Jun Liu,Da Cheng Feng,Cheng Bu Liu,Ground STATE soins of Bicarbenes and Binitrenes,Coupled through Electron-Rich Rings,Chinese Chem.Lett.,1999,10,937-940

59.Zhang Dongju,Liang Fangzhen,FengDacheng and Liucgengbu,Ab initio study of the reorganization barrier for bent triatomic spacies,Chem.Phys.Lett.,2000,317,430-436

60.FENG Shengyu,Feng Dacheng,LI Jihai,An ab initio study on the insertion reaction of silylenoid H2SiLiF with H2,Chem.Phys.Lett.,2000,316,146-150

61.HU Hai Quan,ZHAO Xian,FENG Da Cheng,LIU Cheng Bu,Couping between Two NO Radicals Linked through Electron-Rich Rings,Chinese Chem.Lett.2000,11,123-126

62.付爱萍,冯大诚,杜冬梅邓从豪HO2在Al(111)表面吸附的量子化学研究,化学物理学报,2000,13,49-54

63.林启君,冯大诚,戚传松,CX2(X=H,F,Cl)与甲基异丙基醚C-H键插入反应的理论研究,结构化学,2000,19⑶,224-229

64.戚传松,冯大诚,康从民赵宝祥,C-甲基硝酮与丙烯腈1,3-偶极环加成反应的从头算研究,结构化学,2000,19⑶,217-223

65.Zhang Dong-Ju,Zhuang Bing-You,FengDa-Cheng,Liu Cheng-Bu,Theoretical study of self-exchang election-transfer reaction for the M(H2O)62+/3+(M=V,Cr,Mn and Fe) system,Inter.J.Quantum Chem.,2000,78,32-41

66.任燕,冯大诚,刘成卜,聚醚类材料模型化合物接触电荷复合物的理论研究,山东大学学报,2000,35,310-314

67.Li Jihai,Sun Changjun,Liu Shaojie,Feng Shengyu,FengDacheng,Mechanism for the addition of carbenoid CH2ClLi to formaldehyde,Science in China(B),2000,43,240-245

68.冯大诚,卡宾与醚中C-H键插入反应的量子化学研究,《杨承宗教授九十华诞纪念文集》,157-165中国科技大学出版社,2000,合肥

69.林启君,冯大诚,马万勇,卡宾与醚C-H键插入反应的理论研究Ⅱ 二氟卡宾、二氯卡宾与二甲迷的插入反应,高等学校化学学报,2000,21(9),1427-1431

70.冯大诚,林启君,马万勇,王焕杰,卡宾与醚C-H键插入反应的理论研究Ⅲ CX2(X=H,F,Cl)与甲乙醚的插入反应,高等学校化学学报,2000,21(11),1708-1712

71.林启君,冯大诚,戚传松,卡宾与醚C-H键插入反应的理论研究Ⅳ CX2(X=H,F,Cl)与甲基苄基醚C-H键的插入反应,高等学校化学学报,2000,21(12),1922-1924

72.康从民,冯大诚,蔡政亭四氢叶酸辅酶参与的酶催化一碳单元转移反应及其人工模拟进展,化学通报,2001,⑷,206-211

73.康从民,冯大诚,蔡政亭,咪唑啉盐向邻苯二胺转移一碳单元反应的理论研究,高等学校化学学报,2001,22⑵,293-295

74.李吉海,高建军,冯大诚,冯圣玉,第一过渡系金属硅配合物的理论研究,高等学校化学学报,2001,22⑵,252,256

75.Feng Shengyu,Feng Dacheng,Theoretical studies on the structures and isomerization of silyenoid H2SiNaCl,J.Mol.Struc.(Theochem),2001,541,171-177

76.康从民,戚传松,冯大诚,蔡政亭,3,4,4-三甲基-1-乙酰基咪唑啉盐向邻苯二胺转移一碳单元反应的理论研究,化学学报,2001,59(7),1031-1037

77.Shengyu Feng,Dacheng Feng,Meijiang Li,Yuxiang Bu,Theoretical studies on the structure and isomerization of methylenelithoflurosilylenoid H2CSiLiF,Chem.Phys.Lett.,2001,339,103-109

78.Feng Shengyu,Feng Dacheng,Theoretical studies of cyclopropysilylenes:the structure and stability of cyclopropysilylene C3H5SiH,Inter.J.Quantum Chem.,2001,85,92-99

79.戚传松,冯大诚,吕文彩康从民蔡政亭,5,10-CH+THF向邻苯二甲胺转移一碳单元反应的理论研究,高等学校化学学报,2002,23,1156-1159

80.康从民,戚传松,冯大诚,蔡政亭,咪唑啉盐转移一碳单元反应的量子化学研究,中国科学(B),2002,32,157-163

81.Kang Congmin,Qi Chunsong,Feng Dachrng,Cai Zhengting,Quantum chemical study on the one-carbon unit transfer of imidazolinium,Science in China(B),2002,45,257-266

82,戚传松,冯大诚,王华阳,康从民蔡政亭,C-甲基硝酮与硝基乙烯1,3-偶极环加成反应及其溶剂效应的理论研究,化学学报,2002,60,1052-1057

83.康从民,冯大诚,戚传松,吕文彩,赵伟安,蔡政亭,2,3二甲基-1-对氯苯磺酰基咪唑啉盐与邻氨基苯酚反应的量子化学研究,有机化学,2002,624-630

84.Kang Congmin,Qi Chunsong,Feng Dachrng,Cai Zhengting,Theoretical study on the one-carbon unit transfer from imidazolinnium to 1,2-diaminobenzene,J.Mol.Struc.(Theochem),2002,235-245

85.Kang Congmin,Feng Dachrng,Qi Chunsong,Cai Zhengting,Comparative study of folate cofactor models,Inter.J.Quantum Chem.,2002,87,152-157

86.Feng Shengyu,Feng Dacheng,Li Meijiang,Zhou Yufang,Theoretical studies on the structure and isomerization of methylene lithium-chlorosilylenoid H2CSiLiCl,Inter.J.Quantum Chem.2002,87,360-365

87.Feng Dacheng,Kang Congmin,Qi Chuansong Cai Zhengting:An ab initio study of the potential energy surfaces for Na+I2 system,Chemical Physics Letters,2002,335,285-288.

88.蔡政亭马万勇,孙孝敏,冯大诚:Na+I2=Na++I2-反应中散射共振态的理论研究,高等学校化学学报,23,1776-1777

89.FENG Shengyu,FENG Dachewng,LI Meijiang,ZHOU Yufang,Theoretical investigation on pentacoordinated silicon compounds of H2H3SiX(X=F,Cl,Br,I) with NH3,J.Mol.Struct.(THEOCHEM),2002,618,51-58

90 张冬菊,冯大诚,钒离子与乙烷反应的理论研究,化学学报,2003,61,17-21

91.Chuansong Qi,Dacheng Feng,Huayang Wang,Zhengting Cai DFT study on one-unit transfer from 1,10-CH+tetrahydroquinoxaline to methylamine,Chin.Chem.lett.2003,1,72-75

92.Qi Chuansong,Feng Dacheng,Kang Congmin,Cai Zhengting,One-carbon unit transfer quantum study of 1,10-CH+tetrahydroquinoxaline analog,Int.J.Quantum Chem.,2003,92,451-456

93.Sun xiaoming Ma Wanyong Cai Zhengting Feng Dacheng,Theoretical Studies on Formation Mechannism of Resonance States for Na+I2=Na++I2- System,Chem.Res.Chinese U.2003,19⑷,481,483

94.He Maoxia,Zhu Feng,Feng Dacheng,Cai Zhengting,Quantum chemical study of alcoholysis mechanism of 1,2-thiazetidine 1,1-dioxide,Chem.Phys.Lett.2003,377,13-19

95.Cai Zhengting,MaWanyong,Sunxiaomin,Feng Dacheng,Zhang Donghui,Theoretical study on the formation methanism of resonance states for the Na+I2=Na++I2- system,J Chinese Chem Soc.2003,50,703-706

96.蔡政亭,孙孝敏,冯大诚:化学反应中散射共振态的理论研究进展,结构化学,2003,22,503-511

97.苑世领,冯大诚,徐桂英,郝勐,蔡政亭:用定量结构性质关系预测表面活性剂Krafft点,结构化学,2003,6,739-743

98.Shengyu Feng,Yufang Zhou,Dacheng Feng,Addition reactions of silylenoids H2SiLiX(X=F,Cl) to acetylene,J.Phys.,Chem.A,2003,107,4116,4121

99.孙孝敏,冯大诚,蔡政亭Theoretical study on the ion-pair formation mechanism for the Li+I2= Li++I2- system,结构化学,(Chinese J Struct Chem)2004,23⑸,498,-501

100 He Maoxia,Zhu Feng,Feng Dacheng,Cai Zhengting,Quantum chemical study of alcoholysis mechanism of N-methyl-1,2-thiazetidine 1,1-dioxide,J.Mol.Struct.(THEOCHEM),2004,674,166-205

101 He Maoxia,Zhu Feng,Feng Dacheng,Cai Zhengting,The study of alcoholysis of 1-2-thiazetidind-1,1-dioxide with quantum chemical method,Chinese Chem.Lett.,2004,15⑹,745-748

102 Qiao Qing-An,Cai Zheng-Ting,Feng Da-Cheng,Quantum chemical study on a new mechanism of one-carbon unit transfer reaction,the water –assisted mechanism,Chinese J.Chem.2004,22,505-507

103.Sun Xiaomin,Wang Manhui,Liu Peng,Bian Wensheng,Feng Dacheng and Cai Zhengtong,The density functional study on the 1,3-dipolar cycloaddition of carben-menthy nitrone with acrlonnitrile,J.Mol.Struc.(THEOCHEM),2004,679,73-87

104 乔青安蔡政亭,冯大诚,N-甲基-N-丙烯醛甲酰胺甲基-AICA一碳转移反应的量子化学研究,结构化学,2004,23⑷,421-424

105 Qiao Qing-An,Cai Zheng-Ting,Feng Da-Cheng,Jiang Yuan Sheng,A quantum chemical study of the qater –assisted mechanism in one-carbon unit transfer reaction catalyzed by blycinamide ribonucleotide transformylase,Biophyc.Chem.,2004,110,259-266

106 Sun Xiao Min,Feng Da Cheng,Cai Zheng Ting,Theoretical study on the long-lived complexes for the Na+I2 collision system,Chinese Chem.Lett.,2004,15,6,749-752

107 孙孝敏、张君、冯大诚、蔡政亭边文生离子对生成反应Li+I2=Li++I2-的理论研究:从头算势能面和反应几率,化学学报,2004,62,1477-1483

108 Dacheng Feng,Ju Xie,Shengyu Feng,Theoretical study on the structures and isomerization of silylenoid [(tert-butoxy)diphenylsilyl]lithium,Chem.Phys.Lett.2004,396,245-251

109孙孝敏、王华阳、冯大诚、蔡政亭边文生:I+HI(v=0)=IH(v’=0)+I体系散射共振态的理论研究,高等学校化学学报,2..4,25,1702-1705

110.乔青安,蔡政亭,冯大诚,叶酸辅酶参与的一碳单元转移反应,化学进展,2004,16,785-790

111.Xiao-Min Sun,Da-Cheng Feng,Zheng-Ting Cai,Wensheng Bian,An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I2 molecule,Can.J.Chem.2004,82,1216-1222

112.Qi Chuansong,Feng Dacheng,Cai Zhengting,Oniom study of one-carbon unit transfer from imidazoline to dump analogue,Int.J.Quantum Chem,2004,100,22-27

113.王焕杰,解菊,冯大诚,冯圣玉:钠氟类硅烯插入R-H键(R=F,OH,NH3,CH4)反应的理论研究,高等学校化学学报,2004,25,2070-2073

114.Qi Chuansong,Feng Dacheng,Cai Zhengting,The study of one-carbon unit transfer from imidazoline to dump analogue with ONION Theory,Chinese Chem Lett,2004,15,123-126

115.Maoxia He,Dacheng Feng,Feng Zhu,and Zhengting Cai,Alcoholysis of N-Methyl-1,2-Thiazetidine-1,1-Dioxide: DFT Study of Water and Alcohol Effects,J.Phys.Chem.A 2004,108,7702-7708

116.Xiaomin Sun,Huayang Wang,Zhengting Cai,Dacheng Feng,Wensheng Bian,Partial potential energy surface and its applications in recative resonances,J Theor Compu Chem,2004,3,543-553

科研项目

1 “活泼有机硅中间体的理论研究”

2 “酶催化的一碳单元转移反应的机理和动力学研究”

3 “电子转移反应的机理和动力学的理论研究”

4 “beta-内酰胺类化合物的酶催化水解反应机理的理论研究”

5 “类硅烯反应机理的理论研究”

科研成果

1.1986年国家教委科技进步二等奖:“量子化学基础理论研究”

2.1988年国家教委科技进步二等奖:“分子反应动力学理论研究”

3.1991年国家教委科技进步二等奖:“量子化学和分子反应动力学的理论和应用”

4.1997年国家自然科学三等奖:“超球坐标和原子、分子Schrodinger方程的直接解”

5.1997年国家教委科技进步一等奖:“超球坐标和原子、分子Schrodinger方程的直接解”

6.2000年山东省科技进步三等奖:“量子反应散射理论方法及其应用研究”

7.2002年山东省科技进步三等奖:“活泼有机中间体的结构、稳定型与反应机理的理论研究”

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