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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
This book defines, for the first time, the rules for predicting H-bond energies and geometries from the properties of the interacting molecules. This new... 
Hydrogen bonding
Book
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2. Full Text C-H Bond Activation of Methane via sigma-d Interaction on the IrO2(110) Surface: Density Functional Theory Study
by Wang, CC and Siao, SS and Jiang, JC
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 03/2012, Volume 116, Issue 10, pp. 6367 - 6370
The adsorption and dissociation of methane on the IrO2(110) surface were investigated by density functional theory calculations. The adsorption energy of... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | REACTIVITY | ENERGETICS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | TRANSITION-STATES | DISSOCIATIVE ADSORPTION | DFT | METALS | DYNAMICS | PARTIAL OXIDATION | WAVE BASIS-SET
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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
Hydrogen bond (H-bond) effects are well known: it makes sea water liquid, joins cellulose microfibrils in sequoia trees, shapes DNA into chromosomes, and... 
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, ISSN 1463-9076, 2017, Volume 19, Issue 5, pp. 3782 - 3791
We first investigate the feasibility of designing a Fe-oxo complex for the activation of alkane C-H bonds by (a) incorporating an Fe ion into a Zn-based... 
METHANE | EXCHANGE-ENHANCED REACTIVITY | MECHANISM | HEME | OXO | HYDROXYLATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CATALYTIC-OXIDATION | CHEMISTRY, PHYSICAL | SPIN OXOIRON(IV) COMPLEX | MOF-5 | HIGH-VALENT IRON | Pathways | Mathematical analysis | Surface chemistry | Clusters | Chemical bonds | Activation | Metal-organic frameworks | Activation analysis
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5. 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, 02/2017, Volume 19, Issue 5, pp. 3782 - 3791
We first investigate the feasibility of designing a Fe-oxo complex for the activation of alkane C-H bonds by (a) incorporating an Fe ion into a Zn-based... 
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6. Full Text Second-order generalized Van Vleck perturbation theory calculations of potential energy curves for the dissociation of the C-H bond in methane
by Azenkeng, Alexander and Khait, Yuriy G and Hoffmann, Mark R
Molecular Physics, ISSN 0026-8976, 10/2007, Volume 105, Issue 19-22, pp. 2819 - 2827
Ab initio calculations of the potential energy curve for the dissociation of methane have been performed using second-order generalized Van Vleck... 
Combustion reactions | Multireference perturbation theory | Electronic structure theory | THERMAL RATE-CONSTANT | combustion reactions | RECOMBINATION | multireference perturbation theory | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | electronic structure theory | SURFACE | MOLECULAR ELECTRONIC-STRUCTURE | DIFLUORODIOXIRANE | TRANSITION-STATE THEORY
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7. 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 and Technology, ISSN 2044-4753, 2017, Volume 7, Issue 16, pp. 3539 - 3545
The mechanism and effects of ligands and reagents in Rh-catalyzed C(sp(2))-H bond carboxylation with CO2 were investigated using density functional theory... 
DENSITY FUNCTIONALS | ACTIVATION | ALLYLIC ALCOHOLS | UNACTIVATED PRIMARY | CHEMISTRY, PHYSICAL | RECENT PROGRESS | COPPER | CARBON-DIOXIDE | AROMATIC-COMPOUNDS | C-H BONDS | REDUCTIVE CARBOXYLATION
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8. 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, ISSN 1463-9076, 6/2017, Volume 19, Issue 23, pp. 15444 - 15453
Direct ethanol fuel cell technology is impeded by inefficient, yet expensive anode catalysts. As such, research on effective and cheap anode catalysts towards... 
PALLADIUM-COPPER ELECTROCATALYST | THERMAL-DESORPTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ALCOHOL ADSORPTION | ETHYL-ACETATE | SURFACE | CHEMISTRY, PHYSICAL | STRUCTURE-SENSITIVITY | FUEL-CELL | DECOMPOSITION PATHWAYS | DENSITY-FUNCTIONAL THEORY | CATALYSTS
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9. 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
Density functional theory (DFT) calculations have been performed to investigate the reactivity of Th atom toward ethane C–H bond activation. To get the... 
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 | OXIDATION | THERMOCHEMISTRY | AB-INITIO | CHEMISTRY, PHYSICAL | IONS | PHASE REACTION-MECHANISMS | GENERALIZED GRADIENT APPROXIMATION | INITIO MOLECULAR-DYNAMICS | RESONANCE MASS-SPECTROMETRY | C-H activation | GAS-PHASE | EXCHANGE
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10. 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
While the search for catalysts capable of directly converting methane to higher value commodity chemicals and liquid fuels has been active for over a century,... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MECHANISM | CONVERSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | METHANE ACTIVATION | MORDENITE | SITES | ZEOLITES | ETHANOL | OXIDATIVE DEHYDROGENATION | DENSITY-FUNCTIONAL THEORY | SURFACES | Methane | Catalysts | Searching | Barriers | Activation | Mathematical models | Materials selection | Catalysis | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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11. Full Text 1,3 Geminal Interactions as the Possible Trend Setting Factors for C−H and C−C Bond Energies in Alkanes. Support from a Density Functional Theory Based Bond Energy Decomposition Study
by Mitoraj, Mariusz and Zhu, Hungjuan and Michalak, Artur and Ziegler, Tom
The Journal of Organic Chemistry, ISSN 0022-3263, 11/2006, Volume 71, Issue 24, pp. 9208 - 9211
A bond energy decomposition analysis has been carried out to rationalize the well-established experimental fact that C−C and C−H bond energies decrease with... 
CHEMISTRY, ORGANIC | NUMERICAL-INTEGRATION | APPROXIMATION | DISSOCIATION ENERGIES | TRANSITION-STATE METHOD | VALENCE INDEXES | Thermodynamics | Hydrogen Bonding | Alkanes - chemistry | Hydrogen - chemistry | Carbon - chemistry | Binding energy | Analysis | Alkanes | Chemical properties | Research | Structure | Carbon | Decomposition (Chemistry)
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12. Full Text Selectivity of chemisorbed oxygen in C-H bond activation and CO oxidation and kinetic consequences for CH4-O-2 catalysis on Pt and Rh clusters
by Chin, YH and Buda, C and Neurock, M and Iglesia, E
JOURNAL OF CATALYSIS, ISSN 0021-9517, 10/2011, Volume 283, Issue 1, pp. 10 - 24
Rate measurements, density functional theory (DFT) within the framework of transition state theory, and ensemble-averaging methods are used to probe oxygen... 
Oxygen selectivity | CO oxidation | C-H bond activation | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | SITE REQUIREMENTS | Methane combustion | REACTION PATHWAYS | TRANSITION-METALS | CH4 | ENGINEERING, CHEMICAL | Transition state theory | METHANE PARTIAL OXIDATION | Rhodium | CHEMICAL CONVERSION | Platinum | STRUCTURAL REQUIREMENTS | SURFACE | Density functional theory | STEADY-STATE | Catalytic partial oxidation | WAVE BASIS-SET
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13. Full Text Calculation of Arrhenius Parameters by the Rrkm Method for the Carbon–Hydrogen Bond Fission Reaction of Fluorobenzene
by Manesh, Afshin Taghva and Heidarnezhad, Zabialah and Vahedpour, Morteza and Masnabadi, Nasrin
Progress in Reaction Kinetics and Mechanism, ISSN 1468-6783, 5/2017, Volume 42, Issue 2, pp. 182 - 190
The present study provides quantitative results for the rate of the unimolecular hydrogen–carbon bond fission reaction of fluorobenzene at elevated... 
Unimolecular decomposition | Microcanonical rate constant | Fluorobenzene | Variational rice-ramsperger-kassel-marcus theory | C-H bond fission | CHEMICAL-REACTION RATES | COMPUTER-PROGRAM | BARRIER | CHEMISTRY, PHYSICAL | microcanonical rate constant | unimolecular decomposition | variational Rice-Ramsperger Kassel Marcus theory | TRANSITION-STATE THEORY | fluorobenzene | RATE CONSTANTS | DYNAMICS | VERSION | Potential energy | Attraction | Rate constants | Fluorine | Surface chemistry | Hydrocarbons | Carbon | Fission | Molecular rotation | Hydrogen bonds | Mathematical analysis | Benzene | Kinetics | Activation energy
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14. Full Text Fluorination reaction on an inactive sp3 C[sbnd]H bond mediated by manganese porphyrin catalysts: A theoretical study
by Du, Xia and Zhang, Hui and Lu, Yang and Wang, Ai-Hua and Shi, Peng and Li, Ze-Sheng
Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1115, pp. 330 - 334
Density functional theory (DFT) was used to theoretically explore the catalytic efficiency of four manganese porphyrin catalysts on the substrate of cyclohexyl... 
Manganese porphyrin catalyst | Transition state | Density functional theory | Fluorination
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15. 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
Metal‐catalyzed CH activation not only offers important strategies to construct new bonds, it also allows the merge of important research areas. When... 
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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16. 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
Rate measurements, density functional theory (DFT) within the framework of transition state theory, and ensemble-averaging methods are used to probe oxygen... 
Oxygen selectivity | Transition state theory | Rhodium | CO oxidation | Platinum | C-H bond activation | Density functional theory | Methane combustion | Catalytic partial oxidation
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17. Full Text Fluorination reaction on an inactive sp(3) C-H bond mediated by manganese porphyrin catalysts: A theoretical study
by Du, X and Zhang, H and Lu, Y and Wang, AH and Shi, P and Li, ZS
COMPUTATIONAL AND THEORETICAL CHEMISTRY, ISSN 2210-271X, 09/2017, Volume 1115, pp. 330 - 334
Density functional theory (DFT) was used to theoretically explore the catalytic efficiency of four manganese porphyrin catalysts on the substrate of cyclohexyl... 
DENSITY | ORGANIC-CHEMISTRY | HYDROCARBONS | ELEMENTAL FLUORINE | Manganese porphyrin catalyst | Transition state | HYDROXYLATION | CHEMISTRY, PHYSICAL | Density functional theory | ION | Fluorination | FUNCTIONALS
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18. Full Text Double C-H bond activation of acetylene by atomic boron in forming aromatic cyclic-HBC2BH in solid neon
by Jian, Jiwen and Li, Wei and Wu, Xuan and Zhou, Mingfei
Chemical Science, ISSN 2041-6520, 2017, Volume 8, Issue 6, pp. 4443 - 4449
The organo-boron species formed from the reactions of boron atoms with acetylene in solid neon are investigated using matrix isolation infrared spectroscopy... 
ORGANIC-CHEMISTRY | INFRARED-SPECTRA | GENERAL-THEORY | CROSSED MOLECULAR-BEAM | COVALENT RADII | AB-INITIO | BASIS-SETS | TRANSITION-STATES | DFT CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | GAS-PHASE DETECTION | Infrared spectroscopy | Boron | Neon | Mathematical analysis | Chemical bonds | Forming | Activation | Acetylene
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19. Full Text Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
by Cheng, Gui-Juan and Zhang, Xinhao and Chung, Lung Wa and Xu, Liping and Wu, Yun-Dong
Journal of the American Chemical Society, ISSN 0002-7863, 02/2015, Volume 137, Issue 5, pp. 1706 - 1725
Understanding the mechanisms of chemical reactions, especially catalysis, has been an important and active area of computational organic chemistry, and close... 
H BOND ACTIVATION | CATALYZED 3+2 CYCLOADDITION | ELECTRONIC WAVE-FUNCTIONS | ASYMMETRIC ALDOL REACTIONS | AB-INITIO | DENSITY-FUNCTIONAL THEORY | TRANSFER RADICAL POLYMERIZATION | MOLECULAR-ORBITAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | MASS-SPECTROMETRY | TRANSITION-STATE THEORY | Chemistry, Organic - methods | Electron Transport | Quantum Theory | Solvents - chemistry | Isomerism | Computer Simulation
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20. Full Text Methane activation by metal-free Lewis acid centers only - A computational design and mechanism study
by Ma, Gongli and Li, Zhen Hua
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2016, Volume 18, Issue 16, pp. 11539 - 11549
In the present computational study by using the density functional theory (DFT) method, we found that silylboranes, which have metal-free Lewis acid centers... 
H BOND ACTIVATION | CATALYZED C(SP)-H BORYLATION | CHEMICAL-REACTIONS | STERIC PARAMETERS | METHYL-GROUP | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RADICAL CATIONS | CHEMISTRY, PHYSICAL | HYDROGEN ACTIVATION | NUCLEOPHILIC SILICON | H-2 ACTIVATION | CARBON-DIOXIDE | Methane | Lewis acid | Orbitals | Boron | Breaking | Activation | Bonding | Activation analysis
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