Current Applications of Computational Chemistry in JACS-Molecules, Mechanisms, and Materials

被引：7

作者：

Borden, Weston Thatcher

机构：

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2011年 / 133卷 / 38期

基金：

美国国家科学基金会;

关键词：

ESTERS;

D O I：

10.1021/ja206656w

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：14841 / 14843

页数：3

共 25 条

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Chakravorty, Dhruva K. ;

Hammes-Schiffer, Sharon .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (21) :7549-7555

[2] Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal [J].

Clarke, Caroline S. ;

Jornet-Somoza, Joaquim ;

Mota, Fernando ;

Novoa, Juan J. ;

Deumal, Merce .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (50) :17817-17830

[3] The Pt-Catalyzed Ethylene Hydroamination by Aniline: A Computational Investigation of the Catalytic Cycle [J].

Dub, Pavel A. ;

Poli, Rinaldo .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (39) :13799-13812

[4] Si=X Multiple Bonding with Four-Coordinate Silicon? Insights into the Nature of the Si=O and Si=S Double Bonds in Stable Silanoic Esters and Related Thioesters: A Combined NMR Spectroscopic and Computational Study [J].

Epping, Jan. D. ;

Yao, Shenglai ;

Karni, Miriam ;

Apeloig, Yitzhak ;

Driess, Matthias .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (15) :5443-5455

[5] Nonstatistical Dynamics in Unlikely Places: [1,5] Hydrogen Migration in Chemically Activated Cyclopentadiene [J].

Goldman, Lawrence M. ;

Glowacki, David R. ;

Carpenter, Barry K. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (14) :5312-5318

[6] Isotope Effect, Mechanism, and Origin of Catalysis in the Decarboxylation of Mandelylthiamin [J].

Gonzalez-James, Ollie M. ;

Singleton, Daniel A. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (20) :6896-+

[7] The Distal Effect of Electron-Withdrawing Groups and Hydrogen Bonding on the Stability of Peptide Enolates [J].

Ho, Junming ;

Easton, Christopher J. ;

Coote, Michelle L. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (15) :5515-5521

[8] Autocatalytic Intramolecular Isopeptide Bond Formation in Gram-Positive Bacterial Pili: A QM/MM Simulation [J].

Hu, Xiangqian ;

Hu, Hao ;

Melvin, Jeffrey A. ;

Clancy, Kathleen W. ;

McCafferty, Dewey G. ;

Yang, Weitao .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (03) :478-485

[9] Manganese Catalysts for C-H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways [J].

Hull, Jonathan F. ;

Balcells, David ;

Sauer, Effiette L. O. ;

Raynaud, Christophe ;

Brudvig, Gary W. ;

Crabtree, Robert H. ;

Eisenstein, Odile .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (22) :7605-7616

[10] Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions [J].

Jones, Gavin O. ;

Liu, Peng ;

Houk, K. N. ;

Buchwald, Stephen L. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (17) :6205-6213

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