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1. The nature of the hydrogen bond
: outline of a comprehensive hydrogen bond theory
by Gilli, Gastone and Gilli, Paola
2009, IUCr monographs on crystallography, ISBN 9780199558964, Volume 23, xi, 317
Hydrogen bonding
Book
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2. Full Text Selectivity of chemisorbed oxygen in C-H bond activation and CO oxidation and kinetic consequences for CH4-O2 catalysis on Pt and Rh clusters
by Chin, Ya-Huei and Buda, Corneliu and Neurock, Matthew and Iglesia, Enrique
Journal of catalysis, ISSN 0021-9517, 10/2011, Volume 283, Issue 1, pp. 10 - 24
Oxygen selectivity | Transition state theory | Rhodium | CO oxidation | Platinum | C-H bond activation | Density functional theory | Methane combustion | Catalytic partial oxidation | Surface physical chemistry | Chemistry | General and physical chemistry | Catalysis | Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry | Exact sciences and technology | Cluster analysis | Oxygen | Oxidation | Kinetics
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3. Full Text The Nature of the Hydrogen Bond
: Outline of a Comprehensive Hydrogen Bond Theory
by Gilli, Paola and Gilli, Gastone
06/2009, International Union of Crystallography Monographs on Crystallography, ISBN 9780199558964, Volume 9780199558964
Crystallography | Transition-state h-bond theory | H-bond puzzle | Equalization principle | Structural databases | Functional h-bonds | Charge-assisted h-bond | Thermodynamic databases | Electrostatic-covalent h-bond model | Resonance-assisted h-bond | Chemical leitmotifs
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4. Full Text Ethane C-H bond actIVation on the Fe(IV)-oxo species in a Zn-based cluster of metal-organic frameworks: A density functional theory study
by Impeng, Sarawoot and Siwaipram, Siwarut and Bureekaew, Sareeya and Probst, Michael
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2017, Volume 19, Issue 5, pp. 3782 - 3791
Pathways | Mathematical analysis | Surface chemistry | Clusters | Chemical bonds | Activation | Metal-organic frameworks | Activation analysis
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5. Full Text Understanding trends in C-H bond activation in heterogeneous catalysis
by Latimer, Allegra A and Kulkarni, Ambarish R and Aljama, Hassan and Montoya, Joseph H and Yoo, Jong Suk and Tsai, Charlie and Abild-Pedersen, Frank and Studt, Felix and Nørskov, Jens K and SLAC National Accelerator Lab., Menlo Park, CA (United States) and Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States) and Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC)
Nature materials, ISSN 1476-1122, 02/2017, Volume 16, Issue 2, pp. 225 - 229
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Chemistry, Physical | Physics | Science & Technology | Physics, Applied | Methane | Catalysts | Searching | Barriers | Activation | Mathematical models | Materials selection | Catalysis | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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6. Full Text Competitive C-C and C-H bond scission in the ethanol oxidation reaction on Cu(100) and the effect of an alkaline environment
by Wu, Zhipeng and Zhang, Minhua and Jiang, Haoxi and Zhong, Chuan-Jian and Chen, Yifei and Wang, Lichang
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 6/2017, Volume 19, Issue 23, pp. 15444 - 15453
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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7. Full Text Mechanistic aspects of the activation of C–H bond in C2H6 by Th atom: bonding analysis and reaction coefficients
by Wang, Qingqing and Li, Peng and Gao, Tao and Ao, Bingyun
Theoretical chemistry accounts, ISSN 1432-881X, 12/2016, Volume 135, Issue 12, pp. 1 - 13
Theoretical and Computational Chemistry | Chemistry | C–H activation | Variational transition state theory | Physical Chemistry | Electron localization function | Atomic/Molecular Structure and Spectra | Atoms in molecules | Inorganic Chemistry | Natural bond orbital | Organic Chemistry | Physical Sciences | Chemistry, Physical | Science & Technology | Reaction products | H infinity | Chemical reactions | Reaction mechanisms
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8. Full Text The Mechanism of NO Bond Cleavage in Rhodium‐Catalyzed CH Bond Functionalization of Quinoline N‐oxides with Alkynes: A Computational Study
by Li, Yingzi and Liu, Song and Qi, Zisong and Qi, Xiaotian and Li, Xingwei and Lan, Yu
Chemistry : a European journal, ISSN 0947-6539, 07/2015, Volume 21, Issue 28, pp. 10131 - 10137
density function calculations | CH bond activation | cleavage reactions | quinolines | rhodium | Quinolines | C-H bond activation | Density function calculations | Cleavage reactions | Rhodium | Phenyls | Quinoline | Cleavage | Activation | Mathematical models | Conjugation | Bonding | Alkynes
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9. Full Text Theoretical study on kinetic isotope effects in the CH bond activation of alkanes by iron-oxo complexes
by Yoshizawa, Kazunari
Coordination chemistry reviews, ISSN 0010-8545, 2002, Volume 226, Issue 1, pp. 251 - 259
Kinetic isotope effect | Density functional theory | Transition state theory | Methane monooxygenase | CH bond activation | Cytochrome P450 | C-H bond activation
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10. Full Text Transition State Asymmetry in C–H Bond Cleavage by Proton-Coupled Electron Transfer
by Darcy, Julia W and Kolmar, Scott S and Mayer, James M
Journal of the American Chemical Society, ISSN 0002-7863, 07/2019, Volume 141, Issue 27, pp. 10777 - 10787
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Index Medicus
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11. Full Text Reversible Oxidative Addition/Reductive Elimination of a Si−H Bond with Base‐Stabilized Silylenes: A Theoretical Insight
by Nakagaki, Masayuku and Baceiredo, Antoine and Kato, Tsuyoshi and Sakaki, Shigeyoshi
Chemistry : a European journal, ISSN 0947-6539, 08/2018, Volume 24, Issue 44, pp. 11377 - 11385
reaction mechanisms | density functional calculations | silicon | hypervalent | oxidative addition | Oxidative addition | Density functional calculations | Silicon | Reaction mechanisms | Hypervalent | Activation energy | Silane | Silanes | Energy balance | Organic chemistry | Phosphine | Organometallic compounds | Reaction kinetics | Ligands | Kinetics | Charge transfer | Carbenes | Phosphines | Chemical Sciences
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12. Full Text Computational studies on the Rh-catalyzed carboxylation of a C(sp2)-H bond using CO2
by Lv, Xiangying and Zhang, Linhui and Sun, Beibei and Li, Zhi and Wu, Yan-Bo and Lu, Gang
Catalysis science & technology, ISSN 2044-4753, 2017, Volume 7, Issue 16, pp. 3539 - 3545
Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
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13. Full Text Mechanistic Studies on Stereoselective Organocatalytic Direct β‑C–H Activation in an Aliphatic Chain by Chiral N‑Heterocyclic Carbenes
by Reddi, Yernaidu and Sunoj, Raghavan B
ACS catalysis, ISSN 2155-5435, 10/2015, Volume 5, Issue 10, pp. 5794 - 5802
reaction mechanism | stereoselectivity | transition states | C-H bond functionalization | density functional theory | N-heterocyclic carbenes | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
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