標題: Titlebook: Computational Modeling of Homogeneous Catalysis; Feliu Maseras,Agustí Lledós Book 2002 Springer Science+Business Media Dordrecht 2002 Ion. [打印本頁] 作者: POL 時間: 2025-3-21 17:24
書目名稱Computational Modeling of Homogeneous Catalysis影響因子(影響力)
書目名稱Computational Modeling of Homogeneous Catalysis影響因子(影響力)學科排名
書目名稱Computational Modeling of Homogeneous Catalysis網絡公開度
書目名稱Computational Modeling of Homogeneous Catalysis網絡公開度學科排名
書目名稱Computational Modeling of Homogeneous Catalysis被引頻次
書目名稱Computational Modeling of Homogeneous Catalysis被引頻次學科排名
書目名稱Computational Modeling of Homogeneous Catalysis年度引用
書目名稱Computational Modeling of Homogeneous Catalysis年度引用學科排名
書目名稱Computational Modeling of Homogeneous Catalysis讀者反饋
書目名稱Computational Modeling of Homogeneous Catalysis讀者反饋學科排名
作者: arsenal 時間: 2025-3-22 00:06 作者: cardiovascular 時間: 2025-3-22 00:23 作者: 辮子帶來幫助 時間: 2025-3-22 05:14 作者: 窗簾等 時間: 2025-3-22 12:28
Rhodium Diphosphine Hydroformylation,s, together with the availability of new experimental data, has allowed a more detailed comprehension of the mechanism, as well as an understanding of the role played by steric and electronic effects of the substituents.作者: Suppository 時間: 2025-3-22 16:30
,The D?tz Reaction: A Chromium Fischer Carbene-Mediated Benzannulation Reaction,ated by D?tz and Casey. The novel findings query revision of the classically assumed paths and put forward that additional experimental and theoretical studies are necessary to definitely unravel the reaction mechanism of this intringuing reaction.作者: Suppository 時間: 2025-3-22 21:03 作者: occurrence 時間: 2025-3-22 21:51 作者: milligram 時間: 2025-3-23 03:13 作者: heterodox 時間: 2025-3-23 07:47
https://doi.org/10.1007/978-981-13-9737-0itive, if not preferred for Mo, while it is clearly preferred for Ti. A simple MO analysis allows to rationalize many trends (e.g. effects of the metal center and of additional base ligands) found for the computational results.作者: Nucleate 時間: 2025-3-23 12:57 作者: 并入 時間: 2025-3-23 15:48
Hydrogenation of Carbon Dioxide,metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are compared among several possible catalytic cycles, and the most plausible reaction mechanism is proposed. Characteristic features of the catalytic cycle and elementary processes are also discussed.作者: 上釉彩 時間: 2025-3-23 18:12 作者: 歡樂東方 時間: 2025-3-23 23:17 作者: 切割 時間: 2025-3-24 05:38
Olefin Polymerization by Early Transition Metal Catalysts, discussed with a series of single point MP2 calculations. In the final sections we report about the origin of the regio- and stereoselectivity in the propene insertion with biscyclopentadienyl-based catalysts.作者: incarcerate 時間: 2025-3-24 09:06
Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First-Principles and ligand to the . of the substrate. The nature of the regiospecificity and enantioselectivity of the catalysis has been established. In both cases the formation of a . intermediate plays a crucial role. The mechanistic detail afforded by the computational study provides a framework for rationalligand作者: Resistance 時間: 2025-3-24 14:19
,The N≡N Triple Bond Activation by Transition Metal Complexes, second . molecule to complex . (the addition of the first . to .) take place with a 19.5 kcal/mol barrier, which is 1.2 kcal/mol smaller than that for the first . addition reaction. Since the addition of the first . molecule to . is known to occur at laboratory conditions, one predicts that the add作者: Encumber 時間: 2025-3-24 15:57
Renée: Chronicle of a misspent life discussed with a series of single point MP2 calculations. In the final sections we report about the origin of the regio- and stereoselectivity in the propene insertion with biscyclopentadienyl-based catalysts.作者: sigmoid-colon 時間: 2025-3-24 19:25 作者: modish 時間: 2025-3-25 02:26 作者: fructose 時間: 2025-3-25 04:15
Olefin Polymerization by Early Transition Metal Catalysts,homogeneous catalysts based on early transition metals. Particular attention will be devoted to biscyclopentadienyl and monocyclopentadienylamido-based catalysts. Beside the coverage of literature data, the performances of various pure and hybrid density functional theory (DFT) approaches, and of cl作者: addict 時間: 2025-3-25 10:57
The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals, first part how bulky Ar and R groups can be used to enhance chain growth and suppress chain termination for this type of catalyst. The second part concentrates on the ability of bis-imine catalysts to produce branched polymers and the way in which the branching can be controlled by changing the sub作者: abracadabra 時間: 2025-3-25 14:23
Hydrogenation of Carbon Dioxide,alytic cycle, such as insertion of carbon dioxide into the metal-hydride bond, reductive elimination of formic acid, and metathesis of the transition-metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are com作者: 雜色 時間: 2025-3-25 17:45
Catalytic Enantioselective Hydrogenation of Alkenes,on of prochiral enamides. Extensive computations and comparison with detailed mechanistic studies demonstrate that major features of the catalytic mechanism are reproduced by computation. These features include (1) relative stabilities of diastereomeric catalyst-enamide adducts (2) the anti “l(fā)ock-an作者: 強制性 時間: 2025-3-25 21:13
Rhodium Diphosphine Hydroformylation, methods with phosphines modeled as . were able to provide a general picture of the complicated reaction cycle, but could not tackle more delicate issues as regioselectivity and enantioselectivity. The modeling of real-world phosphines with hybrid quantum mechanics/molecular mechanics (QM/MM) method作者: 投票 時間: 2025-3-26 01:37 作者: 擴張 時間: 2025-3-26 06:26 作者: WITH 時間: 2025-3-26 09:13
Olefin Dihydroxylation,or mechanistic proposals, the so called [2+2] and [3+2] pathways, supported by different experimental evidences. Theoretical calculations have been essential in solving this controversy, and their contribution is summarized here, with special emphasis on the results with the two most common oxidants作者: Gene408 時間: 2025-3-26 14:23 作者: 邪惡的你 時間: 2025-3-26 20:24 作者: MOTIF 時間: 2025-3-27 00:28
,The N≡N Triple Bond Activation by Transition Metal Complexes,easier . triple bond utilization, which could occur via various ways including protonation, nucleophilic addition, hydrogenation and coordination of another transition metal center. As example, we report the density functional (B3LYP) studies of the reaction mechanism of model complex ., .]. where .作者: 改正 時間: 2025-3-27 03:55 作者: 種族被根除 時間: 2025-3-27 09:21
René F. W. Diekstra,Keith Hawton first part how bulky Ar and R groups can be used to enhance chain growth and suppress chain termination for this type of catalyst. The second part concentrates on the ability of bis-imine catalysts to produce branched polymers and the way in which the branching can be controlled by changing the sub作者: 通便 時間: 2025-3-27 10:10
Renée: Chronicle of a misspent lifealytic cycle, such as insertion of carbon dioxide into the metal-hydride bond, reductive elimination of formic acid, and metathesis of the transition-metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are com作者: 情節(jié)劇 時間: 2025-3-27 17:29 作者: Permanent 時間: 2025-3-27 18:41
S. M. Yasir Arafat,Murad M. Khan methods with phosphines modeled as . were able to provide a general picture of the complicated reaction cycle, but could not tackle more delicate issues as regioselectivity and enantioselectivity. The modeling of real-world phosphines with hybrid quantum mechanics/molecular mechanics (QM/MM) method作者: giggle 時間: 2025-3-27 22:35
Suicide in Contemporary Young Adult Novelsdefined regio- and stereochemistry, which increase the potential applications of boron derivatives in synthetic organic chemistry. This chapter reports and discusses theoretical studies on the reaction mechanisms of transition metal catalyzed borations.作者: tattle 時間: 2025-3-28 03:31
Psychology, Suicide, and Literature, detail by ab initio molecular dynamics and combined quantum mechanics and molecular mechanics (QM/MM) simulations. The nature of the unique structural features observed in the pre-catalyst, ., and its bis(trichlorosilyl) derivatives have been explored. Using the combined QM/MMmethod we have been ab作者: indubitable 時間: 2025-3-28 09:22 作者: GROWL 時間: 2025-3-28 11:18 作者: 異端 時間: 2025-3-28 16:17 作者: 漂亮才會豪華 時間: 2025-3-28 19:33
Intention, Motivation and Intervention,easier . triple bond utilization, which could occur via various ways including protonation, nucleophilic addition, hydrogenation and coordination of another transition metal center. As example, we report the density functional (B3LYP) studies of the reaction mechanism of model complex ., .]. where .作者: Banquet 時間: 2025-3-29 00:32
https://doi.org/10.1007/b113629Ion; carbon; carbon dioxide; catalysis; catalyst; chromium; iron; metals; polymer; rhodium; transition metal; u作者: 豐滿有漂亮 時間: 2025-3-29 03:49 作者: 史前 時間: 2025-3-29 10:28 作者: OATH 時間: 2025-3-29 13:12 作者: Endemic 時間: 2025-3-29 16:02
Computational Modeling of Homogeneous Catalysis978-0-306-47718-8Series ISSN 0920-4652 Series E-ISSN 2215-180X 作者: Abutment 時間: 2025-3-29 22:21 作者: Dri727 時間: 2025-3-30 03:51
Suicide in Contemporary Young Adult Novelsdefined regio- and stereochemistry, which increase the potential applications of boron derivatives in synthetic organic chemistry. This chapter reports and discusses theoretical studies on the reaction mechanisms of transition metal catalyzed borations.作者: 致詞 時間: 2025-3-30 07:13 作者: backdrop 時間: 2025-3-30 08:30 作者: jettison 時間: 2025-3-30 16:15
Computational Methods for Homogeneous Catalysis,The methods commonly used for the computational modeling of homogeneous catalysis are briefly reviewed, with emphasis on their accuracy and range of applicability. Special mention is made to extended Hückel, Hartree-Fock and derived methods, density functional theory, molecular mechanics and hybrid quantum mechanics/molecular mechanics methods.
