X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (1493) 1493
Publication (82) 82
Book Chapter (32) 32
Book Review (10) 10
Conference Proceeding (6) 6
Book / eBook (3) 3
Reference (2) 2
Paper (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (586) 586
transition-state (432) 432
chemistry, multidisciplinary (354) 354
transition-state theory (299) 299
physics, atomic, molecular & chemical (275) 275
übergangszustand (271) 271
kinetics (257) 257
chemistry (254) 254
transition state (252) 252
analysis (246) 246
catalysis (212) 212
index medicus (204) 204
ab-initio (202) 202
rate constants (196) 196
thermodynamics (190) 190
hydrogen (177) 177
density-functional theory (175) 175
density functional theory (171) 171
transition-states (161) 161
mechanism (134) 134
models, molecular (127) 127
biochemistry & molecular biology (124) 124
density functionals (122) 122
density-functional-theory (122) 122
oxidation (110) 110
organic chemistry (108) 108
transition states (102) 102
density (97) 97
chemistry, organic (96) 96
dichtefunktionaltheorie (96) 96
dft (93) 93
engineering, chemical (93) 93
density functional calculations (91) 91
hydrogen bonding (91) 91
quantum theory (90) 90
biophysics (89) 89
rate constant (87) 87
gas-phase (86) 86
physical chemistry (86) 86
theoretical and computational chemistry (85) 85
reaction-mechanism (84) 84
dynamics (82) 82
reactivity (80) 80
chemical properties (74) 74
reaction mechanism (74) 74
enzymes (73) 73
models, chemical (73) 73
dissociation (71) 71
reaktionsmechanismus (71) 71
mathematical analysis (70) 70
decomposition (67) 67
energy & fuels (66) 66
radicals (65) 65
reaction mechanisms (65) 65
inorganic chemistry (62) 62
wasserstoff (62) 62
adsorption (61) 61
computer simulation (60) 60
activation (59) 59
transition state theory (59) 59
transition-state method (59) 59
catalysts (57) 57
energy (57) 57
hydrocarbons (56) 56
chemical reactions (54) 54
chemistry, inorganic & nuclear (54) 54
gas-phase reactions (54) 54
molecular structure (53) 53
isomerization (52) 52
quantum chemistry (52) 52
crystal-structure (51) 51
dehydrogenation (51) 51
mathematics, interdisciplinary applications (51) 51
electronic-structure (50) 50
ligands (50) 50
research (50) 50
active-site (49) 49
activation energy (48) 48
computer applications in chemistry (48) 48
hydrolysis (48) 48
spectroscopy (48) 48
kinetik (47) 47
molecules (47) 47
oxygen (47) 47
thermochemistry (47) 47
rate coefficients (46) 46
reaction kinetics (46) 46
carbon (44) 44
hydrogen abstraction (44) 44
molecular-dynamics (44) 44
potential-energy surface (44) 44
ab initio (43) 43
ab initio calculations (43) 43
chemical-reactions (43) 43
computer science, interdisciplinary applications (43) 43
direct dynamics (43) 43
methane (43) 43
temperature (43) 43
article (42) 42
complexes (42) 42
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


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
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
Journal Article
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
eBook
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
Journal Article
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... 
Journal Article
Molecular Physics, ISSN 0026-8976, 10/2007, Volume 105, Issue 19-22, pp. 2819 - 2827
Journal Article
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
Journal Article
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
Journal Article
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)
Journal Article
JOURNAL OF CATALYSIS, ISSN 0021-9517, 10/2011, Volume 283, Issue 1, pp. 10 - 24
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
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
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2015, Volume 137, Issue 5, pp. 1706 - 1725
Journal Article
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
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.