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Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols
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Een ab initio studie naar de invloed van laag-energetische modes op moleculaire partitiefuncties en afgeleide grootheden
(2006) -
Ab initio study of free-radical polymerization: Polyethylene propagation kinetics
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An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities
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Applicability of the hindered rotor scheme to the puckering mode in four-membered rings
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How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?
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Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols
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Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?
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Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations