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- Journal Article
- A1
- open access
Efficient computation of geometries for gold complexes
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- Journal Article
- A1
- open access
Fast estimation of standard enthalpy of formation with chemical accuracy by artificial neural network correction of low-level-of-theory ab initio calculations
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- Journal Article
- A1
- open access
Bond additivity corrections for CBS‐QB3 calculated standard enthalpies of formation of H, C, O, N, and S containing species
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- Journal Article
- A1
- open access
Valence bonds in elongated boron clusters
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- Journal Article
- A1
- open access
Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals
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Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1
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A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride
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First-principles based group additivity values for thermochemical properties of substituted aromatic compounds
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Kinetic modeling of a-hydrogen abstractions from unsaturated and saturated oxygenate compounds by hydrogen atoms
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Enthalpies of ligand substitution for [Mo(eta(C5H5)-C-5)(CO)(2)(NO)] : the role of pi-bonding effects in metal-ligand bond strengths
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Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling
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Group additive values for the gas phase standard enthalpy of formation, entropy and heat capacity of oxygenates
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The thermochemistry and decomposition mechanism of organosulfur and organophosphorus compounds
(2012) -
- Journal Article
- A1
- open access
A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or raman optical activity
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Modeling the gas-phase thermochemistry of organosulfur compounds
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A theoretical study of the thermodynamics and kinetics of small organosulfur compounds
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Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions : bromide versus hydride
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Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of Transition State Group Additivity (TSGA) database
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Ab initio based kinetic modeling for the simulation of industrial chemical processes
(2009) -
Thermodynamic, kinetic, and computational study of heavier chalcogen (S, Se, and Te) terminal multiple bonds to molybdenum, carbon, and phosphorus
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Synthesis and thermochemical study of ligand substitution reactions of aminobis(phosphines), Ph2P(R)NPPh2, with [Me2Pt(COD)]
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Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms
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Binding of specialty phosphines to metals : synthesis, structure, and solution calorimetry of the phosphirane complex [PtMe2(iPrBABAR-Phos)2]
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Development of olefin metathesis catalyst precursors bearing nucleophilic carbene ligands
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Ab initio study of radical addition reactions : addition of a primary ethylbenzene radical to ethene (I)
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Effect of ancillary ligation on the relative bond disruption enthalpies of Ru-H and Ru-Cl bonds in Cp(PR3)2RuX (PR3 = PMe3, PMe2Ph, PMePh2, PPh3; X = H, Cl)
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A sterically demanding nucleophilic carbene : 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) : thermochemistry and catalytic application in olefin metathesis
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Ruthenium(II) chemistry of phosphorus-based ligands, Ph2PN(R)PPh2 (R = Me or Ph) and Ph2PN(Ph)P(E) Ph-2 (E = S or Se) : solution thermochemical study of ligand substitution reactions in the Cp'RuCl(COD) (Cp' = Cp, Cp*; COD = cyclooctadiene) system
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Structural and solution calorimetric studies of sulfur binding to nucleophilic carbenes
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Solution thermochemical study of ligand substitution reactions of hybrid alkyl/fluoroalkoxy phosphorus ligands in the L2Fe(CO)(3) system
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Synthetic and thermochemical studies of reactions of the 16-electron ruthenium complex [(Ph2PNMeNMePPh2)(2)RuCl]BF4 with H-2, CH3CN and CO
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Enthalpies of reaction of [(p-cymene)OsCl2]2 with monodentate tertiary phosphine ligands : importance of steric and electronic ligand factors in an omium(II) system
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Solution thermochemical study of ligand substitution reaction of novel pyrrolyl-substituted tertiary phosphine ligands in the L(2)Fe(CO)(3) system
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Thermodynamic studies of the addition of N2, C2H4, and alkynes to [Rh(PiPr3)2Cl]2
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Solution thermochemistry of ligand substitution reactions involving organoruthenium complexes
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Synthesis, thermochemistry, and structural characterization of organoruthenium arene and triene complexes