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Proton mobility in protonated peptides: a joint molecular orbital and RRKM study.
The mobile proton model was critically evaluated by using purely theoretical models which include quantum mechanical calculations to determine stationary points on the potential energy surface (PES)Expand
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Proton mobility and main fragmentation pathways of protonated lysylglycine.
Theoretical model calculations were performed to validate the 'mobile proton' model for protonated lysylglycine (KG). Detailed scans carried out at various quantum chemical levels of the potentialExpand
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An ab Initio Study of the Three-Channel Reaction between Methanol and Hydrogen Atoms: BAC-MP4 and Gaussian-2 Calculations
Rate coefficients for the three-channel reaction of methanol with H atoms were calculated from ab initio saddle point properties using conventional transition state theory. The saddle pointExpand
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Formation of b2+ ions from protonated peptides: an ab initio study
Systematic ab initio calculations were performed to reveal the mechanism of formation of stable b2+ ions formed during fragmentation of protonated peptides and proteins. Stable oxazolone-type cyclicExpand
  • 121
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Proton mobility in protonated glycylglycine and N-formylglycylglycinamide: a combined quantum chemical and RKKM study.
Theoretical model calculations were performed to investigate the degree of validity of the mobile proton model of protonated peptides. The structures and energies of the most important minimaExpand
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Formation of a2+ ions of protonated peptides. An ab initio study.
The mechanism of the formation of a2+ ions from b2+ ions occurring during fragmentation of protonated peptides is investigated using quantum chemical methods. The geometries of the stationaryExpand
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H + CD4 abstraction reaction dynamics: excitation function and angular distributions.
We compare experimental photoloc measurements and quasi-classical trajectory calculations of the integral cross sections, lab-frame speed distributions, and angular distributions associated with theExpand
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Kinetics and mechanism of the reactions of CH3CO and CH3C(O)CH2 radicals with O2. Low-pressure discharge flow experiments and quantum chemical computations.
The reactions CH(3)CO + O(2)--> products (1), CH(3)CO + O(2)--> OH +other products (1b) and CH(3)C(O)CH(2) + O(2)--> products (2) have been studied in isothermal discharge flow reactors with laserExpand
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Solvent dependence of absorption and emission spectra of Ru(bpy)2(CN)2: experiment and explanation based on electronic structure theory.
Measurements in acidic media and time-dependent density functional theory and DeltaSCF calculations were performed for Ru(bpy)2(CN)2 in 11 solvents of varying polarity to determine the solvent'sExpand
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Mechanistic insights into the H + O2 → OH + O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface
Abstract We report quasi-classical trajectory studies of the title reaction on a new potential energy surface based on high-level ab initio data. At moderately high energies, the differential crossExpand
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