Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
1 |
Material Type: Artigo
|
![]() |
A Monte-Carlo quantum mechanical study of the solvachromism of pyrimidine in water and in carbon tetrachlorideKatia J de Almeida Kaline Rabelo Coutinho; Wagner B de Almeida; William R Rocha; Sylvio CanutoPhysical Chemistry Chemical Physics London v. 3, n. 9, p. 1583-1587, 2001London 2001Item não circula. Consulte sua biblioteca.(Acessar) |
2 |
Material Type: Artigo
|
![]() |
A Monte-Carlo quantum mechanical study of the solvachromism of pyrimidine in water and in carbon tetrachlorideKatia J de Almeida Kaline Rabelo Coutinho; Wagner B de Almeida; William R Rocha; Sylvio CanutoPhysical Chemistry Chemical Physics London v. 3, n. 9, p. 1583-1587, 2001London 2001Item não circula. Consulte sua biblioteca.(Acessar) |
3 |
Material Type: Artigo
|
![]() |
A Monte Carlo-quantum mechanics study of the lowest n-`pi´* and `pi´-`pi´* states of uracil in waterValdemir Ludwig Kaline Rabelo Coutinho; Sylvio CanutoPhysical Chemistry Chemical Physics v. 9, n. 35 p. 1409-1412, 2007Cambridge 2007Acesso online |
4 |
Material Type: Artigo
|
![]() |
A Monte Carlo-quantum mechanics study of the lowest n-`pi´* and `pi´-`pi´* states of uracil in waterValdemir Ludwig Kaline Rabelo Coutinho; Sylvio CanutoPhysical Chemistry Chemical Physics v. 9, n. 35 p. 1409-1412, 2007Cambridge 2007Acesso online |
5 |
Material Type: Artigo
|
![]() |
Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15 nO30 nanoclustersPriscilla Felício-Sousa Johnatan Mucelini; Larissa Zibordi Besse; Karla Furtado Andriani; Yohanna Seminovski; Ronaldo Cristiano Prati; Juarez Lopes Ferreira da SilvaPhysical Chemistry Chemical Physics Cambridge : Royal Society of Chemistry - RSC v. 21, p. 26637-26646Cambridge 2019Localização: IQSC - Inst. Química de São Carlos (P18604 )(Acessar) |
6 |
Material Type: Artigo
|
![]() |
Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clustersPriscilla Felício Sousa Karla Furtado Andriani; Juarez Lopes Ferreira da SilvaPhysical Chemistry Chemical Physics Cambridge: Royal Society of Chemistry v. 23, p. 8739–8751, 2021Cambridge 2021Localização: IQSC - Inst. Química de São Carlos (P19337 )(Acessar) |
7 |
Material Type: Artigo
|
![]() |
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosineAntonio Carlos Borin Sebastian Mai; Philip Marquetand; Leticia GonzálezPhysical Chemistry Chemical Physics Cambridge v. 19, n. 8, p. 5888-5894 : + supplementary materials p. (S1-S5), 2017Cambridge 2017Item não circula. Consulte sua biblioteca.(Acessar) |
8 |
Material Type: Artigo
|
![]() |
Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2†Paulo de Carvalho Dias Mendes Lucas Garcia Verga; Juarez Lopes Ferreira da SilvaPhysical Chemistry Chemical Physics United Kingdom: Royal Society of Chemistry v. 23, p.6029-6041, 2021Cambridge 2021Localização: IQSC - Inst. Química de São Carlos (P19281 )(Acessar) |
9 |
Material Type: Artigo
|
![]() |
Acemetacin-phosphatidylcholine interactions are determined by the drug ionization stateCatarina Pereira Leite Cláudia Nunes; Débora Grahl; José Carlos Bozelli Junior; Shirley Schreier; Christina S. Kamma Lorger; Iolanda Midea Cuccovia; Salette ReisPhysical Chemistry chemical Physics Cambridge v. 20, p. 14398-14409, 2018Cambridge 2018Item não circula. Consulte sua biblioteca.(Acessar) |
10 |
Material Type: Artigo
|
![]() |
Adsorption according to the Langmuir-Freundlich model is the detection mechanism of the antigen p53 for early diagnosis of cancerJuliana Coatrini Soares Andrey Coatrini Soares; Paulo Augusto Raymundo Pereira; Valquiria da Cruz Rodrigues; Flavio Makoto Shimizu; Matias Eliseo Melendez; Cristovam Scapulatempo Neto; André Lopes Carvalho; Fábio L Leite; Sergio Antonio Spinola Machado; Osvaldo Novais de Oliveira JuniorPhysical Chemistry Chemical Physics Cambridge : Royal Society of Chemistry - RSC v. 18, n. 12, p. 8412-8418, Mar. 2016Cambridge 2016Localização: IFSC - Inst. Física de São Carlos (PROD024728 ) e outros locais(Acessar) |