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■ Abbreviation / Long Form : BDE / bond dissociation energy

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Total Number of Papers: 263
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Abbreviation:   BDE  (>> Co-occurring Abbreviation)
Long Form:   bond dissociation energy
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No. Year Title Co-occurring Abbreviation
2019 Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy. EDGs, EWGs, MAE, SD
2019 DFT Studies on the Antioxidant Activity of Naringenin and Its Derivatives: Effects of the Substituents at C3. DFT, IP, PA
2019 Interconversion of Phosphinyl Radical and Phosphinidene Complexes by Proton Coupled Electron Transfer. PCET
2019 Radical Scavenging Activity of Natural-Based Cassaine Diterpenoid Amides and Amines. DFT, FHT, HAT, IP, PA, PCET, PT, RAF, SET
2019 Spectroscopic investigation and computational studies on the interaction of Acriflavine with various estrogens. AFN
2019 Substituent Effects on the Radical Scavenging Activity of Isoflavonoid. DFT, HAT, IP, PA, SET-PT, SPLET
2019 The influence of the H5⋯OC4 intramolecular hydrogen-bond (IHB) on the antioxidative activity of flavonoid. DFT, ETE, HAT, IHB, IP, PA, PDE, SET-PT, SPLET
2019 The Metal Hydride Problem of Computational Chemistry: Origins and Consequences. HF, SIE
2018 A third generation of radical fluorinating agents based on N-fluoro-N-arylsulfonamides. NFASs, NFSI
10  2018 An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds. GPB, HA, PA
11  2018 Comparing Protonolysis and Transmetalation Reactions: Microcalorimetric Studies of C-AuI Bonds in [AuRL] Complexes. ---
12  2018 Deciphering Stability of Five-Membered Heterocyclic Radicals: Balancing Act Between Delocalization and Ring Strain. ESP, NBO, NICS, RSE
13  2018 Dirhodium(II)-Catalyzed (3 + 2) Cycloaddition of the N-Arylaminocyclopropane with Alkene Derivatives. ---
14  2018 Distinguishing ionic and radical mechanisms of hydroxylamine mediated electrocatalytic alcohol oxidation using NO-H bond dissociation energies. NHPI
15  2018 Investigating the scavenging of reactive oxygen species by antioxidants via theoretical and experimental methods. DFT, DPPH, HAT, ROS
16  2018 Metal-free alcohol-directed regioselective heteroarylation of remote unactivated C(sp3)-H bonds. HAT, PIFA
17  2018 Predissociation Measurements of Bond Dissociation Energies. ---
18  2018 Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results. DFT
19  2018 The antioxidative activity of piceatannol and its different derivatives: Antioxidative mechanism analysis. DFT, ETE, HAT, IP, PA, PDE, SET-PT, SPLET
20  2018 The hydrogen atom transfer reactivity of sulfinic acids. ---
21  2018 The Substituent Effect on the Radical Scavenging Activity of Apigenin. DAM, DFT, IP, PA
22  2018 Thermodynamic and reactivity studies of a tin corrole-cobalt porphyrin heterobimetallic complex. BDFE
23  2018 Thermodynamics of aqueous perfluorooctanoic acid (PFOA) and 4,8-dioxa-3H-perfluorononanoic acid (DONA) from DFT calculations: Insights into degradation initiation. DONA, PFOA
24  2018 Thermodynamics of radical scavenging of symmetric carotenoids and their charged species. HAT
25  2018 Through bond and through space interactions in dehydro-diazine radicals: a case study of 3c-5e interactions. AIM, NBO, PAs, RSE
26  2017 A Systematic Evaluation of the N-F Bond Strength of Electrophilic N-F Reagents: Hints for Atomic Fluorine Donating Ability. ---
27  2017 Computational Study of Ni-Catalyzed C-H Functionalization: Factors That Control the Competition of Oxidative Addition and Radical Pathways. CMD, DFT
28  2017 Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity. HEDCs, HOF
29  2017 Flavonoids from Agrimonia pilosa Ledeb: Free Radical Scavenging and DNA Oxidative Damage Protection Activities and Analysis of Bioactivity-Structure Relationship Based on Molecular and Electronic Structures. ---
30  2017 Formation and reactivity of inorganic and organic chloramines and bromamines during oxidative water treatment. ---
31  2017 Palladium-catalyzed intramolecular reductive olefin hydrocarbonation: benzylic hydrogen serving as a new hydrogen donor. ---
32  2017 Structure-function relationship of phenolic antioxidants in topical skin health products. AP, ArOH, tr
33  2017 Targeting the reactive intermediate in polysaccharide monooxygenases. LPMOs
34  2017 Total Syntheses of Multi-substituted Carbazole Alkaloids and Phenolic Related Compounds, and Evaluation of Their Antioxidant Activities. ABTS, DPPH
35  2017 Understanding Trends in Autoignition of Biofuels: Homologous Series of Oxygenated C5 Molecules. CN, HCCI, PESs
36  2016 A method for fast safety screening of explosives in terms of crystal packing and molecular stability. IFS
37  2016 Antioxidant Properties of Kynurenines: Density Functional Theory Calculations. 3-HAA, 3-HOK, IP, ROS, XAA, XAN
38  2016 Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies. DFT, IP, PDE
39  2016 Boosting effect of ortho-propenyl substituent on the antioxidant activity of natural phenols. ---
40  2016 Enhanced Structural Variety of Nonplanar N-Oxyl Radical Catalysts and Their Application to the Aerobic Oxidation of Benzylic C-H Bonds. NBS, PINO
41  2016 Eugenol and Its Role in Chronic Diseases. ---
42  2016 How a Thermally Unstable Metal Hydrido Complex Can Yield High Catalytic Activity Even at Elevated Temperatures. HDF
43  2016 Isolation of pristine MXene from Nb₄AlC₃ MAX phase: a first-principles study. ---
44  2016 Mechanistic Insights into C-H Oxidations by Ruthenium(III)-Pterin Complexes: Impact of Basicity of the Pterin Ligand and Electron Acceptability of the Metal Center on the Transition States. 1OX, 2OX, PCET
45  2016 Myricetin, rosmarinic and carnosic acids as superior natural antioxidant alternatives to alpha-tocopherol for the preservation of omega-3 oils. ---
46  2016 Phenylcyclopropane Energetics and Characterization of Its Conjugate Base: Phenyl Substituent Effects and the C-H Bond Dissociation Energy of Cyclopropane. ---
47  2016 Reactions of Th(+) + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations. ---
48  2016 Size controllable redispersion of sintered Au nanoparticles by using iodohydrocarbon and its implications. ---
49  2016 The reaction of CF2Cl2 with gas-phase hydrated electrons. FTICR, H2O
50  2016 Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study. DFT, LOR, MD, RDF
51  2016 Theoretical Study on the Effects of Hydrogen-Bonding and Molecule-Cation Interactions on the Sensitivity of HMX. ---
52  2016 Thermodynamic, Kinetic, Structural, and Computational Studies of the Ph3Sn-H, Ph3Sn-SnPh3, and Ph3Sn-Cr(CO)3C5Me5 Bond Dissociation Enthalpies. HAT
53  2016 [Density functional theory investigation on antioxidation activity of four flavonoids from Rhododendri Daurici Folium]. DFT
54  2015 A simple, fast and convenient new method for predicting the stability of nitro compounds. ---
55  2015 A single theoretical descriptor for the bond-dissociation energy of substituted phenols. DFT, IRC
56  2015 Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms. DFT-D, EA, EE, GGA, IE, IP, LSDA, NGA
57  2015 Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies. ---
58  2015 Mechanistic insights into the reactions of hydride transfer versus hydrogen atom transfer by a trans-dioxoruthenium(VI) complex. ET, KIE, NADH, PCET
59  2015 Ni-Fe and Pd-Fe Interactions in Nickel(II) and Palladium(II) Complexes of a Ferrocene-Bridged Bis(imidazolin-2-imine) Ligand. ---
60  2015 On the formation of SFn (-) (n = 1-6) anions via a novel route and their properties. DFT
61  2015 Quantum Chemical Study of the Thermochemical Properties of Organophosphorous Compounds. ---
62  2015 Radical-scavenging and Anti-inflammatory Activity of Quercetin and Related Compounds and Their Combinations Against RAW264.7 Cells Stimulated with Porphyromonas gingivalis Fimbriae. Relationships between Anti-inflammatory Activity and Quantum Chemical Parameters. COX2, DFT, DPPH, NOS2, Pg
63  2015 Resveratrol-based benzoselenophenes with an enhanced antioxidant and chain breaking capacity. DPPH, FRAP, HaCaT
64  2015 Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. MD, RDG
65  2015 Theoretical study on the structural and antioxidant properties of some recently synthesised 2,4,5-trimethoxy chalcones. DFT, ETE, HAT, IP, PA, PDE, SET-PT, SPLET
66  2015 Understanding the Mechanism of Action of Triazine-Phosphonate Derivatives as Flame Retardants for Cotton Fabric. ATR-IR, TGA-FTIR, TPN1
67  2015 [CuO](+) and [CuOH](2+) complexes: intermediates in oxidation catalysis? DHA, HAT
68  2014 A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na(+)⋯benzonitrile⋯H2O ternary complex. AIM, NICS
69  2014 Aerobic oxidation of alkylaromatics using a lipophilic N-hydroxyphthalimide: overcoming the industrial limit of catalyst solubility. ---
70  2014 Curcumin derivatives as metal-chelating agents with potential multifunctional activity for pharmaceutical applications. AD, DFT, EA, IP, PDE, SOD
71  2014 Evidence for the cyclic CN2 carbene in the gas phase. CID
72  2014 Factors affecting hydrogen-tunneling contribution in hydroxylation reactions promoted by oxoiron(IV) porphyrin pi-cation radical complexes. H-tunneling, KIEs
73  2014 Heterogeneously substituted radicals and carbenes: photoelectron imaging of the FC(H)CN(-) and FCCN(-) anions. ST
74  2014 Influence of different free radicals on scavenging potency of gallic acid. HAT, IP, PA, SET-PT, SMD, SPLET
75  2014 Mechanisms and origins of switchable chemoselectivity of Ni-catalyzed C(aryl)-O and C(acyl)-O activation of aryl esters with phosphine ligands. acyl, aryl, aryl, DFT
76  2014 On the synthesis, characterization and reactivity of N-heteroaryl-boryl radicals, a new radical class based on five-membered ring ligands. ---
77  2014 Quantitative assessment of the multiplicity of carbon-halogen bonds: carbenium and halonium ions with F, Cl, Br, and I. RBSO
78  2014 The role of structural C--H compared with phenolic OH sites on the antioxidant activity of oleuropein and its derivatives as a great non-flavonoid family of the olive components: a DFT study. DFT, DPPH, PCM
79  2014 Theoretical studies on benzo[1,2,4]triazine-based high-energy materials. NICS
80  2014 Theoretical study of neutral and charged Fe7-(C6H6)m, m = 1, 2 rice-ball clusters. 2d,2p, Bz, GS, PBP
81  2014 Theoretical study of the hydrogen abstraction of substituted phenols by nitrogen dioxide as a source of HONO. HAT, PCET
82  2013 1,2,4-Triazol-3-ylidenes with an N-2,4-dinitrophenyl substituent as strongly pi-accepting N-heterocyclic carbenes. N-DNP, NBO, NHCs
83  2013 5-S-lipoylhydroxytyrosol, a multidefense antioxidant featuring a solvent-tunable peroxyl radical-scavenging 3-thio-1,2-dihydroxybenzene motif. HTy
84  2013 A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO(2) bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives. ---
85  2013 A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives. ---
86  2013 A big data approach to the ultra-fast prediction of DFT-calculated bond energies. 3df,2p, ASNN, DFT, ML
87  2013 A C-C bonded phenoxyl radical dimer with a zero bond dissociation free energy. ---
88  2013 A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system. CNT, PMMA
89  2013 A theoretical study on the enthalpies of homolytic and heterolytic N-H bond cleavage in substituted melatonins in the gas-phase and aqueous solution. ETE, HAT, IP, PA, PDE, SET-PT, SPLET
90  2013 Antioxidant efficiency of oxovitisin, a new class of red wine pyranoanthocyanins, revealed through quantum mechanical investigations. BE, DFT, IP, PA
91  2013 Antioxidant, metal-binding and DNA-damaging properties of flavonolignans: a joint experimental and computational highlight based on 7-O-galloylsilybin. 7-GSB, DFT, SB
92  2013 Bond dissociation free energy as a general parameter for flavonoid radical scavenging activity. HAT, RS, RSA, SET-PT, SPLET
93  2013 Carbon-hydrogen bond dissociation energies: the curious case of cyclopropene. IE
94  2013 Density functional study of the antioxidant activity of some recently synthesized resveratrol analogues. IP
95  2013 DFT for exploring the antioxidant potential of homogentisic and orsellinic acids. DFT
96  2013 DFT studies of trans and cis influences in the homolysis of the Co-C bond in models of the alkylcobalamins. DFT, QTAIM
97  2013 Evaluation of the Rh(II)-Rh(II) bond dissociation enthalpy for [(TMTAA)Rh]2 by 1H NMR T2 measurements: application in determining the Rh-C(O)- BDE in [(TMTAA)Rh]2C═O. ---
98  2013 Experimental and DFT studies on the antioxidant activity of a C-glycoside from Rhynchosia capitata. DFT, HPTLC
99  2013 Mechanism of formation of trans fatty acids under heating conditions in triolein. DFT, GC, IRCs, TFA
100  2013 Perfluorooctanoic acid degradation in the presence of Fe(III) under natural sunlight. EPR, PFOA