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CoMFA and CoMSIA 3D QSAR Models for a Series of Cyclic Imides with Analgesic Activity
(BENTHAM SCIENCE PUBL LTD, 2009)
Three-dimensional quantitative structure-activity relationships (3D-QSAR) were performed for a series of analgesic cyclic imides using the CoMFA and CoMSIA methods. Significant correlation coefficients ( CoMFA, r(2) = 0.95 ...
Scrutiny of the HSAB principle in some representative acid-base reactions
(American Chemical Society, 2001)
A thorough quantitative analysis of the HSAB principle is performed. Complex formation reactions of a typical soft acid, Ag+, and typical hard acid, HF, with the bases XH3 (X = N, P, As) are studied using the DFT/B3LYP ...
W1cep Theory For Computational Thermochemistry
(ELSEVIER SCIENCE BVAMSTERDAM, 2015)
A statistical physics approach to perform fast highly-resolved air quality simulations – A new step towards the meta-modelling of chemistry transport models
(Elsevier, 2019)
A methodology rested on model-based machine learning using simple linear regressions and the parameterizations of the main physics and chemistry processes has been developed to perform highly-resolved air quality simulations. ...
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 ...
Enthalpies of formation of phosphorus and oxygen compounds determined by the correlation consistent composite approach
(Wiley-blackwellHobokenEUA, 2012)
CHEMISTRY TEACHER’S SPECIALIZED KNOWLEDGE: THEORETICAL MODELCONHECIMENTO ESPECIALIZADO DE PROFESSORES DE QUÍMICA: MODELO TEÓRICO
(Universidade Federal de Mato Grosso (UFMT), 2020)
Conformational equilibria of trans-3-X-cyclohexanols (X = Cl, Br, CH3 and OCH3. A low temperature NMR study and theoretical calculations
(John Wiley & Sons LtdChichesterInglaterra, 2008)
Using theoretical calculations to predict the redox potential of mononuclear manganese complexes
(Royal Society of Chemistry, 2018-09)
The rational design of biomimetic complexes of metalloenzymes involved in redox processes is of great interest in bioinorganic chemistry. Its purpose is to utilize the redox properties of mimics and use them as redox-active ...