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■ Abbreviation / Long Form : PA / proton affinity

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Total Number of Papers: 121
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Abbreviation:   PA  (>> Co-occurring Abbreviation)
Long Form:   proton affinity
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No. Year Title Co-occurring Abbreviation
2019 DFT Studies on the Antioxidant Activity of Naringenin and Its Derivatives: Effects of the Substituents at C3. BDE, DFT, IP
2019 Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design. ---
2019 Radical Scavenging Activity of Natural-Based Cassaine Diterpenoid Amides and Amines. BDE, DFT, FHT, HAT, IP, PCET, PT, RAF, SET
2019 Substituent Effects on the Radical Scavenging Activity of Isoflavonoid. BDE, DFT, HAT, IP, SET-PT, SPLET
2019 The influence of the H5⋯OC4 intramolecular hydrogen-bond (IHB) on the antioxidative activity of flavonoid. BDE, DFT, ETE, HAT, IHB, IP, PDE, SET-PT, SPLET
2018 An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds. BDE, GPB, HA
2018 Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation. CCCs, NHCs
2018 Ionization Mechanism of Positive-Ion Nitrogen Direct Analysis in Real Time. DART, IE
2018 Ionization of Gas-Phase Polycyclic Aromatic Hydrocarbons in Electrospray Ionization Coupled with Gas Chromatography. ESI, GC, LC, LODs, MS/MS, PAHs
10  2018 Large Proton-Affinity Enhancements Triggered by Noncovalent Interactions. LB, NCI
11  2018 The antioxidative activity of piceatannol and its different derivatives: Antioxidative mechanism analysis. BDE, DFT, ETE, HAT, IP, PDE, SET-PT, SPLET
12  2018 The Substituent Effect on the Radical Scavenging Activity of Apigenin. BDE, DAM, DFT, IP
13  2017 A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one and Its Derivatives. ADPHT, DMF, QTAIM
14  2017 Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table. AMCA, EDA
15  2017 Identification of the protonation site of gaseous triglycine: the cis-peptide bond conformation as the global minimum. GB, IRMPD, NEXAFS, XPS
16  2017 Microsolvation of the pyrrole cation (Py+) with nonpolar and polar ligands: infrared spectra of Py+-Ln with L = Ar, N2, and H2O (n ≤ 3). IRPD
17  2017 Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds. ---
18  2017 Nitrogen oxides as dopants for the detection of aromatic compounds with ion mobility spectrometry. DMMP, IMS, LODs, NOx, TEP
19  2016 Acid-Base Formalism Extended to Excited State for O-HS Hydrogen Bonding Interaction. HB, NBO, NCI, NEDA, QTAIM
20  2016 Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism. AMCA, DFT, EDA, KS-MO, MCA
21  2016 Effect of competing amines on the removal of tetramethylammonium hydroxide from solution using ion exchange. DFT
22  2016 Effect of the Number of Methyl Groups on the Cation Affinity of Oxygen, Nitrogen, and Phosphorus Sites of Lewis Bases. AlCA, LCA, MCA, SCA
23  2016 Experimental versus Calculated Proton Affinities for Aromatic Carboxylic Acid Anions and Related Phenide Ions. RMSE
24  2016 Formation of Carbamate Anions by the Gas-phase Reaction of Anilide Ions with CO2. ---
25  2016 Protonation Sites, Tandem Mass Spectrometry and Computational Calculations of o-Carbonyl Carbazolequinone Derivatives. CID, DFT, GB, MEP, QCISD
26  2016 Structure of protonated tryptophan dimer in the gas phase investigated by IRPD spectroscopy and theoretical calculations. IRPD
27  2015 2-Adamantylidene and its heavier analogues: hyperconjugation versus lone pair stability and electrophilicity versus nucleophilicity. HA
28  2015 Base-Pairing Energies of Protonated Nucleoside Base Pairs of dCyd and m(5)dCyd: Implications for the Stability of DNA i-Motif Conformations. BPEs, dCyd
29  2015 Can Nitriles Be Stronger Bases Than Proton Sponges in the Gas Phase? A Computational Analysis. ---
30  2015 Intermolecular Reactions of a Foiled Carbene with Carbonyl Compounds: The Effects of Trishomocyclopropyl Stabilization. HSAB
31  2015 Miniaturisation and simplification of solid-state proton activity sensors for non-aqueous media and ionic liquids. Fc, ILs, RFN
32  2015 Theoretical study on the structural and antioxidant properties of some recently synthesised 2,4,5-trimethoxy chalcones. BDE, DFT, ETE, HAT, IP, PDE, SET-PT, SPLET
33  2014 Antiplasmodial drugs in the gas phase: a CID and DFT study of quinolon-4(1H)-imine derivatives. DFT
34  2014 G2(+)M study on N-alkylamino cation affinities of neutral main-group element hydrides: trends across the periodic table. ACA, AMCA, NAAMCA, NDMAMCA
35  2014 Gas phase conformations of selenocysteine and related ions: a comprehensive theoretical study. CEE, GA, GB, PDE, PES, VIEs
36  2014 Influence of different free radicals on scavenging potency of gallic acid. BDE, HAT, IP, SET-PT, SMD, SPLET
37  2014 Synthesis and theoretical investigation of a 1,8-bis(bis(diisopropylamino)cyclopropeniminyl)naphthalene proton sponge derivative. ---
38  2013 A Raman study on preferential interactions in the formamide/pyridine/pyridazine system and complementary thermodynamic information on the formamide/pyridazine mixture. FA, prd, py
39  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. BDE, ETE, HAT, IP, PDE, SET-PT, SPLET
40  2013 Antioxidant efficiency of oxovitisin, a new class of red wine pyranoanthocyanins, revealed through quantum mechanical investigations. BDE, BE, DFT, IP
41  2013 Critical evaluation of kinetic method measurements: possible origins of nonlinear effects. ODR
42  2013 Determination of proton affinities and acidity constants of sugars. ---
43  2013 Laser ionization of H2S and ion-molecule reactions of H3S+ in laser-based ion mobility spectrometry and drift cell time-of-flight mass spectrometry. IM, IMR, REMPI
44  2013 O-HS hydrogen bonds conform to the acid-base formalism. FP, RIDIR, THF, THT
45  2013 PM6 study of free radical scavenging mechanisms of flavonoids: why does O-H bond dissociation enthalpy effectively represent free radical scavenging activity? BDE, ETE, HAT, IP, PDE, SET-PT, SPLET
46  2013 Relationship between the structures of flavonoids and oxygen radical absorbance capacity values: a quantum chemical analysis. ETE, ORAC, RSA
47  2013 Theoretical study on the antioxidant properties of 2'-hydroxychalcones: H-atom vs. electron transfer mechanism. BDE, DFT, ET-PT, ETE, HAT, IP, SPLET
48  2012 A theoretical investigation of the interaction between substituted carbonyl derivatives and water: open or cyclic complexes? DPE
49  2012 Borylene complexes (BH)L2 and nitrogen cation complexes (N+)L2: isoelectronic homologues of carbones CL2. BDEs, BH, BH
50  2012 Density functional study of S(N) 2 substitution reactions for CH(3) Cl + CX(1) X(2•-) (X(1) X(2) = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II). b-TSs, IE, NBO, RECP
51  2012 Gas-phase basicity of 2-furaldehyde. 2-FA, GB
52  2012 Generalized anomeric effect on N-alkyl-amino cation affinities: a G2(+)M investigation. NAACA
53  2012 Mass spectrometric study on sodium ion induced central nucleotide deletion in the gas phase. ONTs
54  2012 Re-evaluation of the proton affinity of 18-crown-6 using competitive threshold collision-induced dissociation techniques. 4MeImid, Ala, BDEs, CID, Gly, HPMS, IMID, TCID
55  2012 Solution additives that desalt protein ions in native mass spectrometry. ---
56  2011 Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI--role of vibrational entropic contribution in thermally averaged proton affinities. MALDI
57  2011 Anion effects on sodium ion and acid molecule adduction to protein ions in electrospray ionization mass spectrometry. ESI
58  2011 Gas-phase chemistry of ionized and protonated GeF4: a joint experimental and theoretical study. GB, ITMS
59  2011 Ionization energies, proton affinities, and pKa values of a large series of edaravone derivatives: implication for their free radical scavenging activity. ED, EDC, EPT
60  2011 Steric effects on alkyl cation affinities of maingroup-element hydrides. ACA
61  2010 A model study of the efficiency of the Asp-His-Ser triad. ---
62  2010 DFT calculations on the deprotonation site of the one-electron oxidised guanine-cytosine base pair. DFT
63  2010 Gas-phase acid-base properties of melamine and cyanuric acid. GB
64  2010 Theoretical studies on Si-C bond cleavage in organosilane precursors during polycondensation to organosilica hybrids. ANT, BP, DFT, MCz, NPH, Tph
65  2009 Concerning the hydrolytic stability of 8-aryl-2'-deoxyguanosine nucleoside adducts: implications for abasic site formation at physiological pH. DFT, dG, PAHs
66  2009 Exploring the Reactivity Trends in the E2 and SN2 Reactions of X(-) + CH3CH2Cl (X = F, Cl, Br, HO, HS, HSe, NH2 PH2, AsH2, CH3, SiH3, and GeH3). TS
67  2009 On the nucleophilicity of boryllithium compounds. A theoretical study. DFT
68  2009 Theoretical investigation of the interaction between fluorinated dimethyl ethers (nF = 1-5) and water: role of the acidity and basicity on the competition between OH...O and CH...O hydrogen bonds. DPE
69  2008 31P chemical shift of adsorbed trialkylphosphine oxides for acidity characterization of solid acids catalysts. DFT, TBPO, TEPO, TMPO, TOPO
70  2008 Anchoring the Absolute Proton Affinity Scale. AE, CC, cc, DBOC, FPA
71  2008 Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine. ---
72  2008 Gas-phase protonation thermochemistry of arginine. Arg, ESI-QTOF, GB
73  2008 Kinetics of ion-molecule reactions with 2-chloroethyl ethyl sulfide at 298 K: a search for CIMS schemes for mustard gas. 2-CEES, CIMS, SIFT
74  2008 Protein unfolding, and the "tuning in" of reversible intermediate states, in protic ionic liquid media. APIL, PILs
75  2008 Stabilization of amino acid zwitterions with varieties of anionic species: the intrinsic mechanism. ---
76  2007 Bimolecular and unimolecular contributions to the disparate self-chemical ionizations of alpha-pinene and camphene isomers. CT, IE, PT, SCI
77  2007 Correlated proton motion in hydrogen bonded systems: tuning proton affinities. ---
78  2007 Proton-bound homodimers: how are the binding energies related to proton affinities? BE
79  2007 Protonated heme. ---
80  2007 Relationship between 1H chemical shifts of deuterated pyridinium ions and Bronsted acid strength of solid acids. ---
81  2006 Cooperative effect of factors governing molecular ion yields in desorption/ionization mass spectrometry. FAB, MALDI, MS
82  2006 Effect of chlorine as substituent on the photochemistry and acid-base properties of beta-carboline alkaloids. ---
83  2006 Origin of the pKa perturbation of N-terminal cysteine in alpha- and 3(10)-helices: a computational DFT study. ---
84  2006 Proton character of the peptide unit in the Ca2+-binding sites of calcium pump. GB, MPU, NBO
85  2006 Revising the proton affinity scale of the naturally occurring alpha-amino acids. AA, DFT
86  2006 Successive attachment of electrons to protonated Guanine: (G+H)* radicals and (G+H)- anions. AEA
87  2005 Combined DFT theoretical calculation and solid-state NMR studies of Al substitution and acid sites in zeolite MCM-22. DFT, MAS, QM, TMPO
88  2005 Decharging of globular proteins and protein complexes in electrospray. ESI-MS, GB
89  2005 Gas-phase structure of protonated histidine and histidine methyl ester: combined experimental mass spectrometry and theoretical ab initio study. IHB
90  2005 Hydrogen bond vs proton transfer in HZSM5 zeolite. A theoretical study. HB, IP
91  2005 Improved proton affinity measurements for proline and modified prolines using triple quadrupole and ion trap mass spectrometers. ---
92  2005 Investigation of the initial fragmentation of oligodeoxynucleotides in a quadrupole ion trap: charge level-related base loss. ODN, TH
93  2005 Photochemistry of the alkaloids eudistomin N (6-bromo-nor-harmane) and eudistomin O (8-bromo-nor-harmane) and other bromo-beta-carbolines. ---
94  2005 Polyglycine conformational analysis: calculated vs experimental gas-phase basicities and proton affinities. GB, KM, RB
95  2005 Proton affinity ladder for uridine and analogs: influence of the hydroxyl group on the sugar ring conformation. ---
96  2005 Proton affinity of diastereoisomers of modified prolines using the kinetic method and density functional theory calculations: role of the cis/trans substituent on the endo/exo ring conformation. DFT
97  2005 Theoretical and experimental reevaluation of the basicity of lambda3-phosphinine. BSSE, DFT, GB
98  2004 A comprehensive evaluation of the kinetic method applied in the determination of the proton affinity of the nucleic acid molecules. dA
99  2004 Anisole, a new dopant for atmospheric pressure photoionization mass spectrometry of low proton affinity, low ionization energy compounds. APCI, APPI, LC/MS, RPLC
100  2004 Differentiation of underivatized diastereomeric hexosamine monosaccharides and their quantification in a mixture using the kinetic method under electrospray ionization conditions. ---