Collection
Topical Collection Brazilian Symposium of Theoretical Chemistry (SBQT2013)
Guest edited by Itamar Borges Jr. and Marco Antonio Chaer Nascimento
Articles (24 in this collection)
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Rovibrational energies and spectroscopic constants for H2O−Ng complexes
Authors (first, second and last of 6)
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Synthesis, characterization, and computational study of a new dimethoxy-chalcone
Authors (first, second and last of 7)
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Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions
Authors (first, second and last of 6)
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Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a)
Authors (first, second and last of 4)
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Investigation of the torsional barrier of EDOT using molecular mechanics and DFT methods
Authors (first, second and last of 5)
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Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base
Authors (first, second and last of 4)
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Phonon density of states from the experimental heat capacity: an improved distribution function for solid aluminium using an inverse framework
Authors (first, second and last of 4)
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A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu
Authors (first, second and last of 6)
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Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X
Authors (first, second and last of 4)
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Core–valence correlation effects on IR calculations: the BF3 and BCl3 cases
Authors (first, second and last of 5)
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Alternative analytical forms to model diatomic systems based on the deformed exponential function
Authors (first, second and last of 4)
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Rovibrational energy and spectroscopic constant calculations of CH 4 ⋯ CH 4, CH 4 ⋯ H 2 O, CH 4 ⋯ CHF 3, and H 2 O ⋯ CHF 3 dimers
Authors (first, second and last of 6)
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Potential energy function information from quantum phase shift using the variable phase method
Authors (first, second and last of 4)
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Understanding electrostatic and steric requirements related to hypertensive action of AT1 antagonists using molecular modeling techniques
Authors (first, second and last of 5)
