id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
ecletica-1350	Santos, Jeziel Rodrigues; de Oliveira, Osmair Vital; Viegas, Rafael Giordano; dos Santos, José Divino; Longo, Elson	[Supplemental material] Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study	2022	6	.pdf	application/pdf	2335	66	61	cargaAb=$4 #Cargas - +2, +1, 0, -1, -2 ... grad=$5 #Gradiente procurado fatd1=1.0 #fator de D1=fatd1*D1 fatd2=1.0 #fator de D2=fatd2*D2 fatd3=1.0 #fator de D3=fatd3*D3 https://revista.iq.unesp.br/index.php/ecletica https://revista.iq.unesp.br/index.php/ecletica https://doi.org/10.26850/1678-4618eqj.v47.1SI.2022.p57-62 mailto:prof.jeziel@gmail.com http://orcid.org/0000-0002-3147-4757 http://orcid.org/0000-0001-9463-2567 http://orcid.org/0000-0002-6102-3375 http://orcid.org/0000-0002-9272-414X http://orcid.org/0000-0001-8062-7791 Supplementary Information revista.iq.unesp.br 58 Eclética Química Journal, vol. 47, special issue 1, 2022, 57-62 ISSN: 1678-4618 DOI: 10.26850/1678-4618eqj.v47.1SI.2022.p57-62 otimd=1.0 #otimizador de distancia otima=1.0 #otimizador de angulo otimt=1.0 #otimizador de torsao #Exemplos: if [ ${tipo} = zig ] then #Crescimento ZIG-ZAG n=` echo ${n0}|bc -l ` #numero de atomos X na base nome=nano${tipo}-${atomo1}${atomo2}-n${n}-m${m}-${metodo}-${multi}- c${carga} te=` echo scale=10;(0.0000*2*${pi}/${n})|bc -l ` #angulo inicial; zero grau dte=` echo scale=10;(2*${pi}/${n})|bc -l ` #incremento do angulo D1=`echo scale=10;${fatd1}*(2*${d}*c(${pi}/6))|bc -l ` # distancia basica X-X ra=`echo scale=10;(${D1})/(sqrt(2 - 2*c(2*${pi}/${n})))|bc -l ` #raio ZIG-ZAG #curv=`echo %6.6f %6.6f \n, H, vx, vy, vz + 1.0)}' >> temp2 ; fi ; i=` expr ${i} + 1 ` ; done ; natH=` echo 4*${n}|bc ` ; natotal=` echo 2*${n}*${m} + ${natH}|bc `; echo ${natotal} > ${nome}-${natH}H.mol ; echo https://revista.iq.unesp.br/index.php/ecletica https://doi.org/10.26850/1678-4618eqj.v47.1SI.2022.p57-62 Supplementary Information revista.iq.unesp.br 61 Eclética Química Journal, vol. 47, special issue 1, 2022, 57-62 ISSN: 1678-4618 DOI: 10.26850/1678-4618eqj.v47.1SI.2022.p57-62 >> ${nome}-${natH}H.mol; cat temp1 temp2 >> ${nome}-${natH}H.mol; molden ${nome}-${natH}H.mol else ###Zigzag #rm temp1; echo > temp2; rm temp2; n=` echo ${nome}.mol|cut -d- -f3|cut - dn -f2 `; m=` echo ${nome}.mol|cut -d- -f4|cut -dm	cache/ecletica-1350.pdf	txt/ecletica-1350.txt