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Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2012-06-01)
Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium ...
Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2012-06-01)
Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium ...
Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)
(Soc Brasileira Quimica, 2014)
Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)
(Elsevier B.V., 2007-11-01)
Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements UP to (118)Uuo ((104)Rf, (105)Db, (106)Sg, (107)Bh, (108)Hs, (109)Mt, (110)Ds, ...
Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)
(Elsevier B.V., 2007-11-01)
Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements UP to (118)Uuo ((104)Rf, (105)Db, (106)Sg, (107)Bh, (108)Hs, (109)Mt, (110)Ds, ...
Modelización de la reacción entre amoniaco atmosférico y los ácidos nítrico y sulfúrico mediante química cuántica computacional
(Escuela Superior Politécnica de Chimborazo, 2021-01-07)
The objective of this work was to model the reaction between atmospheric ammonia and nitric and sulfuric acids resulting from the excessive emission of ammonia into the atmosphere. Computational quantum chemistry methods ...
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods
(American Institute of Physics, 2011-07)
We investigate the importance of relativistic effects on NMR shielding constants and chemical shifts of linear HgL2 (L = Cl, Br, I, CH 3) compounds using three different relativistic methods: the fully relativistic ...
Estimation of the Band Broadening Parameters in Single Detection Size Exclusion Chromatography: A Comparative Study of Various Column Combinations
(Elsevier Science, 2007-12)
Alternative approaches for the determination of band broadening in size-exclusion chromatography based on the use of exponentially modified Gaussian (EMG) functionswere used to experimentally investigate the performance ...
On the origin independence of the Verdet tensor
(Taylor & Francis Ltd, 2013)