Keywords: وابستگی پروتون; Methane; CH5+; Methonium; Quantum diffusion Monte Carlo; Proton affinity;
مقالات ISI وابستگی پروتون (ترجمه نشده)
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Keywords: وابستگی پروتون; Substituent effect descriptor; Hammett constant; Biological activity; Proton affinity; Drug development;
Keywords: وابستگی پروتون; Isocytosine; Electron delocalization; Energetic stabilities; Monoprotonation; Proton affinity; DFT and PCM(water)/DFT studies;
Keywords: وابستگی پروتون; Proton affinity; Hydration; Enthalpy of hydration; Correlation;
Keywords: وابستگی پروتون; Non-heme iron; Dioxygen carriers; DFT; Hemerythrin; Proton affinity;
Keywords: وابستگی پروتون; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations
Keywords: وابستگی پروتون; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations;
Keywords: وابستگی پروتون; Proton affinity; Aromatic acids; Cooks’ kinetic method; Entropy effects
Keywords: وابستگی پروتون; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations
Keywords: وابستگی پروتون; Caffeine; Proton Affinity; Ion Mobility;
Keywords: وابستگی پروتون; First principle calculation; Structure; Hydrogen bond; Proton affinity; Proton dissociation energy; Entropy effect;
Keywords: وابستگی پروتون; Carbon nanotube; Functionalized carbon nanotube; Proton affinity;
Keywords: وابستگی پروتون; Proton affinity; Steric hindrance; Alkyl chain length; Mathematic model
Keywords: وابستگی پروتون; Temozolomide isomers; Reaction energy; Thermodynamic properties; Rate constants; Proton affinity; Chemical reactivity
The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: وابستگی پروتون; OS; Oxidative Stress; ROS; Reactive Oxygen Species; RNS; Reactive Nitrogen Species; PG; Pelargonidin; CY; Cyanidin; DP; Delphinidin; PN; Peonidin; PT; Petunidin; MA; Malvidin; DFT; Density Functional Theory; HF; Hartree Fock; HAT; Hydrogen Atom Transfer;
Equatorial coordination of uranyl: Correlating ligand charge donation with the Oyl-U-Oyl asymmetric stretch frequency
Keywords: وابستگی پروتون; Uranyl; Coordination complexes: gas-phase; IRMPD; Proton affinity;
Molecular structure, proton affinity and hydrogen bonds of (2-hydroxyethyl)amine-N-oxides: DFT, MP2 and FTIR study
Keywords: وابستگی پروتون; (2-hydroxyethyl)amine-N-oxides; Proton affinity; Hydrogen bond; Proton transfer; DFT/MP2/FTIR study; QTAIM/NBO analysis;
Structural characterizations of protonated homodimers of amino acids: Revealed by infrared multiple photon dissociation (IRMPD) spectroscopy and theoretical calculations
Keywords: وابستگی پروتون; Amino acid; Homodimer; IRMPD spectroscopy; Proton affinity; Charge-solvated; Salt-bridged; ESI mass spectrometry;
Theoretical studies of the influence of protic and aprotic ionic liquids on the basicity of CaO as a solid base catalyst
Keywords: وابستگی پروتون; Proton affinity; Ionic liquid; DFT; CaO cluster; Molecular basicity;
Splitless hyphenation of SFC with MS by APCI, APPI, and ESI exemplified by steroids as model compounds
Keywords: وابستگی پروتون; ÎrH°; gas phase acidity; ACN; acetonitrile; APCI; atmospheric pressure chemical ionization (+ or â indicate positive or negative mode); APPI; atmospheric pressure photo ionization (+ or â indicate positive or negative mode); APPI_0; APPI without pos
PTR-MS and GC-MS as complementary techniques for analysis of volatiles: A tutorial review
Keywords: وابستگی پروتون; Gas chromatography; Mass spectrometry; Proton transfer reaction mass spectrometry; Analytical complementarity; VOC; volatile organic compounds; MDGC; multi-dimensional gas chromatography; DHS; Dynamic Headspace; SIFT-MS; selected-ion flow-tube mass spectr
The pKa values of amine based solvents for CO2 capture and its temperature dependence-An analysis by density functional theory
Keywords: وابستگی پروتون; Carbon dioxide Capture and Storage; Alkylamines; pKa value; Gas phase basicity; Proton affinity;
2-Benzylindane radical cations in the gas phase (Part I): Substituent effects on a stereoselective McLafferty reaction and related hydrogen transfer processes
Keywords: وابستگی پروتون; McLafferty reaction; Substituent effects; Distonic ions; Hydrogen transfer; Proton affinity; ipso-Protonation;
Superbasicity of 1,3,5-cycloheptatriene derivatives and their proton sponges in gas phase
Keywords: وابستگی پروتون; Superbase; Aromaticity; Proton sponge; Proton affinity;
CBS-Q and DFT calculations of lithium and sodium cations affinities and basicities of 60 organic molecules
Keywords: وابستگی پروتون; Proton affinity; Lithium cation affinity; Sodium cation affinity; Dipole moment;
Ultrapressure liquid chromatography-tandem mass spectrometry assay using atmospheric pressure photoionization (UPLC-APPI-MS/MS) for quantification of 4-methoxydiphenylmethane in pharmacokinetic evaluation
Keywords: وابستگی پروتون; 4-MDM; 4-methoxydiphenylmethane; ACN; acetonitrile; APPI; atmospheric pressure photoionization; BCS; biopharmaceutical classification system; CAD; collision activated dissociation; CE; collision energy; COPD; chronic obstructive pulmonary disease; CEP; co
Microkinetic analysis of ring opening and decarboxylation of γ-valerolactone over silica alumina
Keywords: وابستگی پروتون; γ-valerolactone; Microkinetic modeling; Solid acids; Decarboxylation; Ring opening; Biomass upgrading; GVL; γ-valerolactone; PEA; pentenoic acid; ASA; amorphous silica alumina; DPE; deprotonation energy; PA; proton affinity;
Gas-phase structures and proton affinities of N-terminal proline containing b2+ ions from protonated model peptides
Keywords: وابستگی پروتون; Proline; Proton affinity; b2+ ions; Diketopiperazine; Oxazolone; Quantum calculation;
Addition compounds between carbones, CL2, and main group Lewis acids: A new glance at old and new compounds
Keywords: وابستگی پروتون; Bipy; bipyridine; DCM; dichloromethane; DFT; density functional theory; DME; dimethoxyethane; DMSO; dimethylsulfoxide; DMAP; 4-dimethylaminopyridine; Dppm; tetraphenyldiphosphino methane; EDA; energy decomposition analysis; FLP; frustrated Lewis pair; HOM
Excellent response of the DFT study to the calculations of accurate relative pKa value of different benzo-substituted quinuclidines
Keywords: وابستگی پروتون; Acidity; Quinuclidine; Proton affinity; DFT;
Cyclopropenimine as a hydrogen bond acceptor-towards the strongest non-phosphorus superbases
Keywords: وابستگی پروتون; Organic superbase; Hydrogen bonds; DFT calculations; Proton affinity; pKa;
Study of lipophilicity and membrane partition of 4-hydroxycoumarins by HPLC and PCA
Keywords: وابستگی پروتون; CHI; chromatographic hydrophobicity index; DFT; density functional theory; IAM; immobilized artificial membrane; MeOH; methanol; PA; proton affinity; PCA; principle component analysis; PCM; polarizable continuum model; RMSE; root mean square error; SRR; s
Proton location in (CH3)3N-H+-(CH3OH)n: A theoretical and infrared spectroscopic study
Keywords: وابستگی پروتون; Protonation; Proton affinity; Hydrogen bond network; Density functional theory calculation; Infrared spectroscopy;
Matrix selection for polymer guanidine analysis by MALDI–TOF MS
Keywords: وابستگی پروتون; Polymer guanidine; Matrix selection; Proton affinity; MALDI–TOF MS
Proton affinities of 2-iminoimidazolines with bulky N-alkyl-substituents
Keywords: وابستگی پروتون; Collision-induced dissociation; Electrospray ionization; Iminoimidazolines; Kinetic method; Proton affinity
PM6 and DFT study of free radical scavenging activity of morin
Keywords: وابستگی پروتون; HAT; hydrogen atom transfer; SET-PT; single electron transfer followed by proton transfer; SPLET; sequential proton loss electron transfer; BDE; bond dissociation enthalpy; IP; ionisation potential; PDE; proton dissociation enthalpy; PA; proton affinity;
DFT/B3LYP study of the substituent effects on the reaction enthalpies of the antioxidant mechanisms of Indole-3-Carbinol derivatives in the gas-phase and water
Keywords: وابستگی پروتون; I3C; Indole-3-Carbinol; IEF-PCM; integral equation formalism polarized continuum model; DFT; density functional theory; BDE; bond dissociation enthalpy; IP; ionization potential; PA; proton affinity; SET-PT; single electron transfer followed by proton tra
Aromaticity of five- and six-membered heterocycles present in crude oils – An electronic description for hydrotreatment process
Keywords: وابستگی پروتون; Hydrotreatment; DFT; Heterocycles; Proton affinity; Aromaticity
Gas-phase basicity and acidity of tryptophan
Keywords: وابستگی پروتون; Aminoacids; Proton affinity; Gas-phase basicity; Protonation entropy; Extended kinetic method; Composite and DFT quantum chemistry calculations
Proton and potassium affinities of aliphatic and N-methylated aliphatic α-amino acids: Effect of alkyl chain length on relative stabilities of K+ bound zwitterionic complexes
Keywords: وابستگی پروتون; Proton affinity; Potassium cation affinity; Zwitterions; Aliphatic amino acids; N-methylated amino acids; Density functional theory; Mass spectrometric kinetic method;
On the basicity and Ï-electron delocalization of 'hexaazabenzene' N6 - Quantum-chemical studies
Keywords: وابستگی پروتون; Hexazine; Ï-Electron delocalization; HOMED; Proton affinity; Ab initio; DFT;
Reactions of positive ions with ClN3 at 300Â K
Keywords: وابستگی پروتون; Chlorine azide; Proton affinity; Ionization potential; Kinetics; Rate constants; Branching ratios;
Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines
Keywords: وابستگی پروتون; Proton affinity; Basicity; Additivity of substituent effects; Substituted pyridine; Hammett constants;
Crystallographic and theoretical studies of (Z)/(E)-3-phenyl-4-(arylidene)isoxazol-5(4H)-ones
Keywords: وابستگی پروتون; Arylidene-isoxazolone; X-ray analysis; Density functional theory; Z/E configuration; Proton affinity;
On the enthalpies of homolytic and heterolytic S-H bond cleavage in para and meta substituted thiophenols
Keywords: وابستگی پروتون; DFT; Bond dissociation enthalpy; Ionization potential; Proton affinity; Proton dissociation enthalpy;
DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of single electron transfer-proton transfer and sequential proton loss electron transfer mechanisms of chroman derivatives antioxidant action
Keywords: وابستگی پروتون; DFT; density functional theory; ZPE; zero point energy; IP; ionization potential; PDE; proton dissociation enthalpy; PA; proton affinity; ETE; electron transfer enthalpy; SET-PT; single electron transfer followed by proton transfer; SPLET; sequential pr
Solid-state nuclear magnetic resonance investigations of the nature, property, and activity of acid sites on solid catalysts
Keywords: وابستگی پروتون; Brønsted acid sites; Lewis acid sites; Zeolites; Heterogeneous catalysis; In situ solid-state; NMR spectroscopy; Reaction mechanisms; 27Al; aluminum nuclei; Beta; zeolite with structure type BEA; deH,Na-Y; dealuminated zeolite Y; MAS; magic-angle spinnin
Synthesis of neutral gold(III) pyrimidine-complexes and theoretical studies on the proton affinity of the coordinated ligands
Keywords: وابستگی پروتون; Gold(III); Pyrimidines; Proton affinity; DFT
Study of the solvent effect on the enthalpies of homolytic and heterolytic N-H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine
Keywords: وابستگی پروتون; Substituted aniline; Solvent effect; Bond dissociation enthalpy; Ionization potential; Proton affinity; IEF-PCM;
The roles of ligands proton affinity, Ï-back donation and metal fragment hardness on the Au-N bond in N-donor heterocycles gold(III) complexes
Keywords: وابستگی پروتون; Gold; Square-planar complexes; Nitrogen ligands; Proton affinity; Ï-Acidity; Hardness; DFT;