Compounds were submitted to a geometry optimization computational procedure at semiempirical level of quantum theory.
Edilson Beserra Alencar Filho, Joseph Wallace Castro Silva 2017, 'A Quantitative Structure-Activity Relationships (QSAR) Study of Piperine Based Derivativeswith Leishmanicidal Activity', Orbital: The Electronic Journal of Chemistryhttp://www.orbital.ufms.br/index.php/Chemistry/article/view/893. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The latter two fluids were not used in the development of the model semiempirical correction.
Mikielewicz Dariusz, Jakubowska Blanka 2014, 'Prediction of flow boiling heat transfer data for R134a, R600a and R290 in minichannels',Archives of Thermodynamicshttp://www.degruyter.com/view/j/aoter.2014.35.issue-4/aoter-2014-0036/aoter-2014-0036.xml?format=INT. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The semiempirical and ab initio structures were also in satisfactory accordance with the experimental data.
Marta A. F. O. Britto, Clebio S. Nascimento Jr., Hélio F. dos Santos 2004, 'Análise estrutural de ciclodextrinas: um estudo comparativo entre métodos teóricosclássicos e quânticos Structural analysis of cyclodextrins: a comparative study ofclassical and quantum mechanical methods', Química Novahttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422004000600008. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
Structure and energies of formation were calculated at semiempirical level of theory.
Fabiana Aparecida de Souza Batista, Raquel Dastre Manzanares, Magno dos Reis Júnior,Rogério Custódio, Ana Claudia Monteiro Carvalho 2011, 'Comparative study of BxNyCz nanojunctions fragments', Materials Researchhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392011000300002. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The semiempirical formula reproduces the numerical result with an error of 3%.
Ryota Kinjo, Kenta Mishima, Yong-Woon Choi, Mohamed Omer, Kyohei Yoshida, Hani Negm,Konstantin Torgasin, Marie Shibata, Kyohei Shimahashi, Hidekazu Imon, Kensuke Okumura,Motoharu Inukai, Heishun Zen, Toshiteru Kii, Kai Masuda, Kazunobu Nagasaki, HideakiOhgaki 2014, 'Magnetic property of a staggered-array undulator using a bulk high-temperature superconductor',Physical Review Special Topics. Accelerators and Beamshttp://doi.org/10.1103/PhysRevSTAB.17.022401. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The combined models have advantages over other empirical and semiempirical models.
K. S. Reddy, P Karthikeyan 2010, 'Combinatory Models for Predicting the Effective Thermal Conductivity of Frozen andUnfrozen Food Materials', Advances in Mechanical Engineeringhttp://ade.sagepub.com/content/2/10.1155_2010/901376.full.pdf. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
Good correlations between theoretical and experimental data were obtained for both semiempirical methods.
Sant'Anna Carlos Mauricio R., Souza Vivian Passos de 2001, 'Estudo semi-empírico de ácidos hidroxâmicos: ácido formoidroxâmico e derivados doaleloquímico dimboa', Química Novahttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000500002. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
Semiempirical calculations were performed to carry out a conformational analysis for carbohydrate-derived dienophiles 1-4.
S. C. Pellegrinet, M. T. Baumgartner, R. A. Spanevello 2000, 'Reactivity Comparison of D–Glucose–Derived Dienophiles. Analysis of theConformational and Electronic Properties', Moleculeshttp://www.mdpi.com/1420-3049/5/3/451/. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)