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801by Ivasenko, Oleksandr“... microscopy (STM), X-ray diffraction crystallography and quantum-mechanical calculations. Consideration...”
Published 2011
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802by Ourique, Gabriela Salvador“.... For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density...”
Published 2015
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803by Marcus Vinicius Araujo Damasceno“... transitions. Initially we studied the isolated syn and anti isomers of OM by performing quantum mechanical...”
Published 2009
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804by Oliveira, Guilherme Colherinhas de“... Monte Carlo simulation and quantum mechanics calculations (S-MC / MQ). Effects of polarization...”
Published 2018
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805by Damasceno, Marcus Vinicius Araujo“... transitions. Initially we studied the isolated syn and anti isomers of OM by performing quantum mechanical...”
Published 2009
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806by García Melchor, Maximiliano“... these studies have been carried out by means of quantum-mechanics calculations and in close collaboration...”
Published 2012
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Doctoral Thesis -
807by Esteves, Lucas Fagundes“... complex were evaluated by using quantum-mechanical calculations. The results are not conclusive...”
Published 2017
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808by Le, Thien Anh“... a new possibility to covalently modify these proteases. Quantum mechanical calculations have been...”
Published 2020
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Doctoral Thesis -
809by Hansia, Priti“... in proteins are reported in detail by subjecting the systems to high levels of quantum mechanical calculations...”
Published 2010
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810by Montserrat Gironès, Sergi“.... These studies have been carried out using quantum mechanic calculations and in close collaboration...”
Published 2013
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Doctoral Thesis -
811by Porto, Arthur Barra“... by quantum mechanical calculations. In addition to the pristine (P) form of an armchair (5,5) SWCNT, two...”
Published 2017
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812by Yreijo, Marcelo Hideaki“... acetophenones (I), in n-hexane, along with Molecular Mechanics Calculations have indicated that the s-cis...”
Published 2001
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813by Nag, Angshuman“... by these nanocrystals. Quantum mechanical calculations further show that a graded-core/shell structure leads to a...”
Published 2010
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814by Sharma, Alok“..., energetic contribution of the stacking residue estimated from quantum mechanical calculations...”
Published 2013
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815by Beà Bobet, Ivan“... ácidos o alcoholes de cadena larga. === Our work is centered in classical mechanics calculations...”
Published 2001
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Doctoral Thesis -
816by Faustino Pló, Ignacio“... structures by means of high-level quantum mechanics calculations and free energy calculations combined...”
Published 2013
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Doctoral Thesis -
817by Bordas Casas, Esther“... showing that dynamical electron correlation in quantum mechanical calculations is crucial to reproduce...”
Published 2005
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Doctoral Thesis -
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